LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.086 4.086 4.086 Created orthogonal box = (0 0 0) to (5.00431 2.88924 136.825) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.67241 5.77848 7.07716 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.00431 ghost atom cutoff = 7.00431 binsize = 3.50215, bins = 2 1 40 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) = 4.343 | 4.343 | 4.343 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -342.75413 -342.75413 2622.7661 -1079.5726 -1079.5726 10027.443 -342.75413 0 100 -343.54951 -343.54951 -34.907929 -51.185298 -66.619707 13.081218 -343.54951 0 200 -343.55801 -343.55801 -79.242437 -115.29184 68.5627 -190.99817 -343.55801 0 300 -343.55953 -343.55953 -1.0162471 -18.988799 -2.1880523 18.12811 -343.55953 0 400 -343.5599 -343.5599 13.773216 17.128872 16.919068 7.2717093 -343.5599 0 500 -343.56067 -343.56067 0.82579457 9.6499584 -7.4186351 0.24606045 -343.56067 0 600 -343.98565 -343.98565 39.021808 -102.99998 -8.402742 228.46814 -343.98565 0 700 -344.09638 -344.09638 87.141605 -184.00865 288.66806 156.7654 -344.09638 0 800 -344.14253 -344.14253 46.645474 -263.56973 68.643966 334.86218 -344.14253 0 900 -344.14878 -344.14878 31.216815 56.747745 47.691549 -10.788849 -344.14878 0 1000 -344.16173 -344.16173 -20.190239 -41.822838 -36.64469 17.896812 -344.16173 0 1100 -344.16295 -344.16295 -69.551769 -92.716766 -103.70997 -12.228567 -344.16295 0 1200 -344.16912 -344.16912 -40.935439 -20.35497 -16.666493 -85.784855 -344.16912 0 1300 -344.17136 -344.17136 36.038033 -13.772479 52.619204 69.267373 -344.17136 0 1400 -344.18349 -344.18349 -4.9752544 -0.3579694 -2.4152643 -12.15253 -344.18349 0 1500 -344.1839 -344.1839 -4.302433 -25.955898 12.564639 0.48396058 -344.1839 0 1600 -344.18403 -344.18403 -22.514276 -25.789248 -10.957692 -30.795889 -344.18403 0 1700 -344.18418 -344.18418 -23.206579 -20.35559 -56.827458 7.5633117 -344.18418 0 1800 -344.18438 -344.18438 -24.721527 -32.321871 -48.446733 6.6040221 -344.18438 0 1900 -344.18458 -344.18458 -0.18058358 -0.056074449 -0.40188943 -0.083786849 -344.18458 0 2000 -344.18458 -344.18458 -0.20099336 -0.31448646 0.090443385 -0.37893701 -344.18458 0 2100 -344.18458 -344.18458 -0.12468524 -0.19282604 0.019754115 -0.20098379 -344.18458 0 2200 -344.18458 -344.18458 0.41196312 0.74317193 0.10419516 0.38852228 -344.18458 0 2300 -344.18458 -344.18458 0.14465883 0.020336734 0.27463124 0.13900852 -344.18458 0 2400 -344.18458 -344.18458 0.034825988 0.099996355 0.00057756948 0.0039040396 -344.18458 0 2500 -344.18458 -344.18458 0.21087836 0.24621014 0.17315809 0.21326685 -344.18458 0 2600 -344.18458 -344.18458 -0.054940823 -0.11040517 -0.093596859 0.039179562 -344.18458 0 2700 -344.18458 -344.18458 0.001611149 0.019219336 -0.0081787365 -0.0062071522 -344.18458 0 2800 -344.18458 -344.18458 -8.7387973e-05 0.0011218428 -0.0027000207 0.001316014 -344.18458 0 2801 -344.18458 -344.18458 -1.6944987e-05 0.00019087916 0.00029668096 -0.00053839508 -344.18458 0 Loop time of 2.89539 on 1 procs for 2801 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.75412506 -344.184583381 -344.184583381 Force two-norm initial, final = 13.5668 1.63312e-06 Force max component initial, final = 12.3815 6.64594e-07 Final line search alpha, max atom move = 1 6.64594e-07 Iterations, force evaluations = 2801 5596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6842 | 1.6842 | 1.6842 | 0.0 | 58.17 Neigh | 0.7782 | 0.7782 | 0.7782 | 0.0 | 26.88 Comm | 0.12927 | 0.12927 | 0.12927 | 0.0 | 4.46 Output | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3032 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2530 ave 2530 max 2530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 1392 Dangerous builds = 928 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2801 -342.88825 -342.88825 2556.782 1379.8674 -2872.3521 9162.8307 -342.88825 0 2900 -343.52042 -343.52042 599.43529 130.72239 1126.5765 541.00701 -343.52042 0 3000 -343.99439 -343.99439 215.24639 386.25698 247.27645 12.20575 -343.99439 0 3100 -344.03223 -344.03223 232.42269 384.28159 28.550612 284.43588 -344.03223 0 3200 -344.05386 -344.05386 -20.719774 -21.117762 -28.385217 -12.656343 -344.05386 0 3300 -344.06284 -344.06284 -29.448672 -29.931397 -51.362153 -7.0524673 -344.06284 0 3400 -344.08873 -344.08873 12.200685 -0.069607261 26.467364 10.204298 -344.08873 0 3500 -344.09224 -344.09224 7.8403546 26.385699 16.19322 -19.057855 -344.09224 0 3600 -344.09343 -344.09343 -13.575218 6.1024776 -25.090468 -21.737664 -344.09343 0 3700 -344.09397 -344.09397 -76.553685 -132.46014 -40.840136 -56.360775 -344.09397 0 3800 -344.09891 -344.09891 -6.1962407 -17.675668 -9.1458163 8.2327619 -344.09891 0 3900 -344.09911 -344.09911 -14.938156 -32.125854 -14.496848 1.8082345 -344.09911 0 4000 -344.0992 -344.0992 -0.84072947 -2.5972524 -0.37796542 0.4530294 -344.0992 0 4100 -344.09925 -344.09925 -17.133372 -61.224732 -7.5942958 17.418914 -344.09925 0 4200 -344.09946 -344.09946 3.4099119 5.0830218 0.8855972 4.2611167 -344.09946 0 4300 -344.09946 -344.09946 1.7772933 2.6931639 1.1057469 1.5329691 -344.09946 0 4400 -344.09948 -344.09948 -1.1596785 -3.0743172 -2.4650384 2.0603203 -344.09948 0 4500 -344.09948 -344.09948 1.3046849 1.1736697 3.4251811 -0.684796 -344.09948 0 4600 -344.09948 -344.09948 0.35329021 -0.61457659 -0.09378287 1.7682301 -344.09948 0 4700 -344.09948 -344.09948 -0.0045010904 -0.015823472 0.021748043 -0.019427842 -344.09948 0 4800 -344.09948 -344.09948 0.2144308 0.25734135 0.063418454 0.32253259 -344.09948 0 4900 -344.09948 -344.09948 0.021991708 0.028736987 -0.0060164424 0.04325458 -344.09948 0 5000 -344.09948 -344.09948 0.0095532701 -0.10368207 0.062264152 0.07007773 -344.09948 0 5094 -344.09948 -344.09948 0.0023957662 0.018222654 -0.0056733166 -0.0053620386 -344.09948 0 Loop time of 1.58291 on 1 procs for 2293 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.888253283 -344.099480511 -344.099480511 Force two-norm initial, final = 12.8153 2.57525e-05 Force max component initial, final = 11.3194 2.24704e-05 Final line search alpha, max atom move = 1 2.24704e-05 Iterations, force evaluations = 2293 4584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1343 | 1.1343 | 1.1343 | 0.0 | 71.66 Neigh | 0.23646 | 0.23646 | 0.23646 | 0.0 | 14.94 Comm | 0.075887 | 0.075887 | 0.075887 | 0.0 | 4.79 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1359 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8547 ave 8547 max 8547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8547 Ave neighs/atom = 73.681 Neighbor list builds = 957 Dangerous builds = 590 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5094 -344.09948 -344.09948 0.0023957662 0.018222654 -0.0056733166 -0.0053620386 -344.09948 0 5100 -344.09948 -344.09948 0.0034516354 -0.014879267 -0.0044405007 0.029674674 -344.09948 0 5200 -344.09948 -344.09948 -6.8386109e-06 -1.7841985e-05 -3.9134056e-06 1.239558e-06 -344.09948 0 5273 -344.09948 -344.09948 5.3818212e-07 2.1939599e-07 8.1901064e-07 5.7613973e-07 -344.09948 0 Loop time of 0.076118 on 1 procs for 179 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.099480511 -344.099480511 -344.099480511 Force two-norm initial, final = 2.54571e-05 1.26942e-09 Force max component initial, final = 2.25292e-05 1.01257e-09 Final line search alpha, max atom move = 1 1.01257e-09 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063764 | 0.063764 | 0.063764 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027425 | 0.0027425 | 0.0027425 | 0.0 | 3.60 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.04 Modify | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.22 Other | | 0.009418 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8547 ave 8547 max 8547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8547 Ave neighs/atom = 73.681 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 : 5273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5273 -344.08768 -344.08768 83.734355 -202.81035 312.49597 141.51745 -344.08768 0 5300 -344.08812 -344.08812 23.46762 37.811681 50.885975 -18.294795 -344.08812 0 5400 -344.08815 -344.08815 2.1681911 1.0626605 2.7137173 2.7281954 -344.08815 0 5500 -344.08816 -344.08816 0.35828228 0.48200161 0.22432128 0.36852394 -344.08816 0 5600 -344.08816 -344.08816 -0.032089342 0.30368034 0.23039451 -0.63034288 -344.08816 0 5700 -344.08816 -344.08816 0.0017129776 -0.01311048 0.019093559 -0.00084414624 -344.08816 0 5800 -344.08816 -344.08816 -0.0037479876 -0.0023961472 -0.0032712524 -0.0055765632 -344.08816 0 5900 -344.08816 -344.08816 -0.0003258553 -0.00026797997 -0.00033883055 -0.00037075537 -344.08816 0 5918 -344.08816 -344.08816 -2.8556712e-05 0.00010110612 -0.00023670192 4.9925659e-05 -344.08816 0 Loop time of 0.345769 on 1 procs for 645 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 = -344.087676467 -344.088159799 -344.088159799 Force two-norm initial, final = 0.497665 4.97591e-07 Force max component initial, final = 0.386348 2.92564e-07 Final line search alpha, max atom move = 1 2.92564e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27258 | 0.27258 | 0.27258 | 0.0 | 78.83 Neigh | 0.018824 | 0.018824 | 0.018824 | 0.0 | 5.44 Comm | 0.01285 | 0.01285 | 0.01285 | 0.0 | 3.72 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.04 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.19 Other | | 0.04075 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 5918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5918 -344.05536 -344.05536 231.01547 -118.34142 445.83719 365.55065 -344.05536 0 6000 -344.05651 -344.05651 1.9647608 2.4763296 2.4056891 1.0122637 -344.05651 0 6100 -344.05653 -344.05653 1.349699 3.0567224 2.0399 -1.0475253 -344.05653 0 6200 -344.05654 -344.05654 0.17965052 -0.1081948 0.48255817 0.1645882 -344.05654 0 6300 -344.05654 -344.05654 0.079279087 -0.092391912 0.23213219 0.098096978 -344.05654 0 6400 -344.05654 -344.05654 0.089586349 0.13475183 0.066161978 0.067845243 -344.05654 0 6404 -344.05654 -344.05654 0.029848992 0.026651155 0.093322683 -0.030426864 -344.05654 0 Loop time of 0.353947 on 1 procs for 486 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.055358301 -344.056537196 -344.056537196 Force two-norm initial, final = 0.737959 0.000134963 Force max component initial, final = 0.55124 0.000115365 Final line search alpha, max atom move = 1 0.000115365 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28596 | 0.28596 | 0.28596 | 0.0 | 80.79 Neigh | 0.02793 | 0.02793 | 0.02793 | 0.0 | 7.89 Comm | 0.010685 | 0.010685 | 0.010685 | 0.0 | 3.02 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.13 Other | | 0.02884 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 6404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6404 -344.00556 -344.00556 333.75201 -57.745054 552.4765 506.52459 -344.00556 0 6500 -344.00749 -344.00749 -3.7290731 -2.3129766 -0.57504016 -8.2992026 -344.00749 0 6600 -344.00751 -344.00751 -0.61412723 -0.30132238 -0.86662864 -0.67443068 -344.00751 0 6700 -344.00751 -344.00751 0.056039379 0.05709307 0.0098874894 0.10113758 -344.00751 0 6800 -344.00751 -344.00751 -0.0011079916 -0.0060001211 -0.00065038761 0.003326534 -344.00751 0 6864 -344.00751 -344.00751 0.026295141 0.023113473 0.031303969 0.024467979 -344.00751 0 Loop time of 0.267976 on 1 procs for 460 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.00555771 -344.007506384 -344.007506384 Force two-norm initial, final = 0.943926 5.69389e-05 Force max component initial, final = 0.683215 3.87068e-05 Final line search alpha, max atom move = 1 3.87068e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19847 | 0.19847 | 0.19847 | 0.0 | 74.06 Neigh | 0.023447 | 0.023447 | 0.023447 | 0.0 | 8.75 Comm | 0.0095804 | 0.0095804 | 0.0095804 | 0.0 | 3.58 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.16 Other | | 0.03598 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 6864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6864 -343.94298 -343.94298 412.43902 12.583447 634.88786 589.84576 -343.94298 0 6900 -343.94537 -343.94537 -83.382196 -116.44989 -45.67009 -88.026612 -343.94537 0 7000 -343.9455 -343.9455 -2.4699208 -4.3427081 -3.6800335 0.61297921 -343.9455 0 7100 -343.94551 -343.94551 -0.82527641 0.18779341 -3.193228 0.52960536 -343.94551 0 7200 -343.94551 -343.94551 0.027946086 0.014428983 0.03459787 0.034811404 -343.94551 0 7300 -343.94551 -343.94551 -0.013712345 -0.003417198 -0.01831458 -0.019405256 -343.94551 0 7400 -343.94551 -343.94551 0.0008602085 0.00087357137 0.0013259287 0.00038112544 -343.94551 0 7500 -343.94551 -343.94551 -7.6476273e-07 -1.4602314e-06 -8.7501047e-07 4.0953716e-08 -343.94551 0 7562 -343.94551 -343.94551 3.1355167e-08 -2.988819e-08 -6.9032736e-07 8.1428105e-07 -343.94551 0 Loop time of 0.483473 on 1 procs for 698 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.942980999 -343.945509741 -343.945509741 Force two-norm initial, final = 1.08845 1.33819e-09 Force max component initial, final = 0.785331 1.00737e-09 Final line search alpha, max atom move = 1 1.00737e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3924 | 0.3924 | 0.3924 | 0.0 | 81.16 Neigh | 0.026167 | 0.026167 | 0.026167 | 0.0 | 5.41 Comm | 0.013916 | 0.013916 | 0.013916 | 0.0 | 2.88 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.13 Other | | 0.05026 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 7562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7562 -343.87345 -343.87345 436.63554 54.777376 653.29913 601.83013 -343.87345 0 7600 -343.87599 -343.87599 -13.372906 -15.356461 11.090755 -35.853012 -343.87599 0 7700 -343.87614 -343.87614 -8.1484989 -7.7212066 -13.893666 -2.8306239 -343.87614 0 7800 -343.87615 -343.87615 1.4434467 3.3728807 2.6753342 -1.7178748 -343.87615 0 7900 -343.87615 -343.87615 0.60279862 -0.10602338 0.0078037891 1.9066154 -343.87615 0 8000 -343.87615 -343.87615 0.028352383 0.21125563 0.020602154 -0.14680063 -343.87615 0 8100 -343.87615 -343.87615 -0.0046241687 0.039792047 0.029162163 -0.082826716 -343.87615 0 8156 -343.87615 -343.87615 -0.0077139264 -0.019272997 -0.015754002 0.01188522 -343.87615 0 Loop time of 0.567968 on 1 procs for 594 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.873451373 -343.876150333 -343.876150333 Force two-norm initial, final = 1.11735 5.87592e-05 Force max component initial, final = 0.808364 2.38611e-05 Final line search alpha, max atom move = 1 2.38611e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42044 | 0.42044 | 0.42044 | 0.0 | 74.03 Neigh | 0.059612 | 0.059612 | 0.059612 | 0.0 | 10.50 Comm | 0.011425 | 0.011425 | 0.011425 | 0.0 | 2.01 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.09 Other | | 0.07588 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8156 -343.80627 -343.80627 343.09354 6.130528 526.66811 496.48197 -343.80627 0 8200 -343.80815 -343.80815 -6.1724949 -9.1633012 -7.0269865 -2.3271971 -343.80815 0 8300 -343.80826 -343.80826 -2.5861527 9.9101022 -8.5270207 -9.1415396 -343.80826 0 8400 -343.80827 -343.80827 0.22880801 0.2921962 0.34444498 0.049782843 -343.80827 0 8500 -343.80827 -343.80827 0.42343598 0.18124378 0.17698394 0.91208021 -343.80827 0 8600 -343.80827 -343.80827 0.064683683 0.087424526 -0.0058243599 0.11245088 -343.80827 0 8700 -343.80827 -343.80827 0.01868309 0.0039824196 0.044389348 0.0076775021 -343.80827 0 8800 -343.80827 -343.80827 0.00069038737 0.0017828374 -0.00085106492 0.0011393896 -343.80827 0 8900 -343.80827 -343.80827 2.0513332e-06 5.1192608e-06 1.7298587e-06 -6.9511988e-07 -343.80827 0 9000 -343.80827 -343.80827 -2.797023e-08 3.7773589e-09 -2.4102382e-08 -6.3585667e-08 -343.80827 0 9100 -343.80827 -343.80827 1.5791963e-09 1.2371436e-09 3.1339562e-09 3.6648909e-10 -343.80827 0 9125 -343.80827 -343.80827 -1.3098963e-09 -1.1871061e-09 -9.5145752e-10 -1.7911253e-09 -343.80827 0 Loop time of 0.905026 on 1 procs for 969 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.806270782 -343.808271912 -343.808271912 Force two-norm initial, final = 0.909155 3.78938e-12 Force max component initial, final = 0.651915 2.21743e-12 Final line search alpha, max atom move = 1 2.21743e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75123 | 0.75123 | 0.75123 | 0.0 | 83.01 Neigh | 0.044882 | 0.044882 | 0.044882 | 0.0 | 4.96 Comm | 0.030249 | 0.030249 | 0.030249 | 0.0 | 3.34 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.10 Other | | 0.0776 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9125 -343.75409 -343.75409 169.64161 -85.55408 287.96126 306.51765 -343.75409 0 9200 -343.75489 -343.75489 7.3250404 3.863433 10.751384 7.3603038 -343.75489 0 9300 -343.75492 -343.75492 -0.99979792 -1.2368698 -0.11317575 -1.6493482 -343.75492 0 9400 -343.75492 -343.75492 -0.028605498 0.83883683 -1.5662551 0.64160177 -343.75492 0 9500 -343.75492 -343.75492 -0.012190665 -0.025057366 -0.024653099 0.01313847 -343.75492 0 9600 -343.75492 -343.75492 0.0013075388 0.0047293433 -0.017703668 0.016896941 -343.75492 0 9626 -343.75492 -343.75492 0.014433326 0.0032244654 0.0091225808 0.030952933 -343.75492 0 Loop time of 0.39368 on 1 procs for 501 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.754086215 -343.754917237 -343.754917237 Force two-norm initial, final = 0.539033 5.10612e-05 Force max component initial, final = 0.379533 3.83284e-05 Final line search alpha, max atom move = 1 3.83284e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29217 | 0.29217 | 0.29217 | 0.0 | 74.21 Neigh | 0.055559 | 0.055559 | 0.055559 | 0.0 | 14.11 Comm | 0.0094819 | 0.0094819 | 0.0094819 | 0.0 | 2.41 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.11 Other | | 0.03596 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 86 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9626 -343.73037 -343.73037 59.641304 -69.502705 88.214774 160.21184 -343.73037 0 9700 -343.73055 -343.73055 -7.7383821 -3.3216231 -5.0062553 -14.887268 -343.73055 0 9800 -343.73056 -343.73056 -0.74248124 0.2568237 -1.3868317 -1.0974358 -343.73056 0 9900 -343.73056 -343.73056 -0.4073487 -0.60461634 0.22386064 -0.84129041 -343.73056 0 10000 -343.73056 -343.73056 0.082760528 0.099049879 -0.041288057 0.19051976 -343.73056 0 10100 -343.73056 -343.73056 -0.07276142 -0.47808191 0.38318931 -0.12339166 -343.73056 0 10200 -343.73056 -343.73056 -0.1571277 -0.10025339 -0.10463187 -0.26649784 -343.73056 0 10300 -343.73056 -343.73056 -0.032369198 -0.011262279 -0.052914174 -0.03293114 -343.73056 0 10306 -343.73056 -343.73056 -0.0092228389 -0.031698233 -0.021855116 0.025884833 -343.73056 0 Loop time of 0.324371 on 1 procs for 680 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.730373875 -343.730559647 -343.730559647 Force two-norm initial, final = 0.244996 7.21836e-05 Force max component initial, final = 0.198414 3.92629e-05 Final line search alpha, max atom move = 1 3.92629e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.255 | 0.255 | 0.255 | 0.0 | 78.61 Neigh | 0.020835 | 0.020835 | 0.020835 | 0.0 | 6.42 Comm | 0.011622 | 0.011622 | 0.011622 | 0.0 | 3.58 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.17 Other | | 0.03625 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 10306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10306 -343.74286 -343.74286 5.5458164 25.233551 -69.013097 60.416995 -343.74286 0 10400 -343.7429 -343.7429 -3.5910463 -3.8474223 -4.5547338 -2.3709829 -343.7429 0 10500 -343.7429 -343.7429 -0.14087628 -0.22152191 -0.030763101 -0.17034382 -343.7429 0 10600 -343.7429 -343.7429 -0.27813385 -0.36899581 -0.25119101 -0.21421473 -343.7429 0 10700 -343.7429 -343.7429 -0.004242943 -0.0282823 -0.067369373 0.082922844 -343.7429 0 10800 -343.7429 -343.7429 -0.002652358 -0.0011916088 -0.003507037 -0.0032584281 -343.7429 0 10900 -343.7429 -343.7429 1.4020928e-06 5.4229574e-07 2.1315464e-05 -1.7651482e-05 -343.7429 0 11000 -343.7429 -343.7429 2.2301005e-06 1.3703904e-06 4.6934049e-06 6.2650623e-07 -343.7429 0 11100 -343.7429 -343.7429 1.3479917e-08 7.363065e-08 -8.4714151e-09 -2.4719484e-08 -343.7429 0 11133 -343.7429 -343.7429 3.5181668e-09 4.3733828e-09 3.5541905e-09 2.626927e-09 -343.7429 0 Loop time of 0.427418 on 1 procs for 827 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.742861399 -343.742901155 -343.742901155 Force two-norm initial, final = 0.119244 9.53203e-12 Force max component initial, final = 0.0854758 5.4164e-12 Final line search alpha, max atom move = 1 5.4164e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34756 | 0.34756 | 0.34756 | 0.0 | 81.32 Neigh | 0.0072982 | 0.0072982 | 0.0072982 | 0.0 | 1.71 Comm | 0.013615 | 0.013615 | 0.013615 | 0.0 | 3.19 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.17 Other | | 0.05807 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 11133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11133 -343.78615 -343.78615 -88.883859 56.784815 -256.16067 -67.275728 -343.78615 0 11200 -343.78652 -343.78652 -2.0034419 2.2316841 -5.1919663 -3.0500435 -343.78652 0 11300 -343.78653 -343.78653 -0.036825028 0.17625635 0.13654571 -0.42327715 -343.78653 0 11400 -343.78653 -343.78653 0.39867931 0.60926389 0.67077413 -0.084000086 -343.78653 0 11500 -343.78653 -343.78653 -0.52473759 0.17224637 -1.1717709 -0.57468823 -343.78653 0 11600 -343.78653 -343.78653 -0.12849584 -0.29061751 -0.16515549 0.070285479 -343.78653 0 11700 -343.78653 -343.78653 -0.090637664 0.024627377 -0.0025683647 -0.293972 -343.78653 0 11800 -343.78653 -343.78653 -0.024158977 -0.037275818 -0.038762735 0.003561621 -343.78653 0 11900 -343.78653 -343.78653 0.00094116077 0.00051422797 0.001557944 0.00075131033 -343.78653 0 12000 -343.78653 -343.78653 4.5430502e-06 -8.896374e-05 8.4269618e-05 1.8323273e-05 -343.78653 0 12100 -343.78653 -343.78653 1.571265e-06 -3.3273215e-07 4.2734854e-06 7.7304168e-07 -343.78653 0 12200 -343.78653 -343.78653 -6.0664249e-08 -1.2236281e-07 -1.2622863e-07 6.6598702e-08 -343.78653 0 12300 -343.78653 -343.78653 9.6530319e-09 1.4665868e-08 4.9147157e-09 9.3785122e-09 -343.78653 0 12344 -343.78653 -343.78653 2.4240238e-09 2.6123489e-09 3.5674042e-09 1.0923184e-09 -343.78653 0 Loop time of 0.86928 on 1 procs for 1211 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.786150608 -343.786529927 -343.786529927 Force two-norm initial, final = 0.34224 6.26863e-12 Force max component initial, final = 0.317266 4.41902e-12 Final line search alpha, max atom move = 1 4.41902e-12 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74621 | 0.74621 | 0.74621 | 0.0 | 85.84 Neigh | 0.015959 | 0.015959 | 0.015959 | 0.0 | 1.84 Comm | 0.032471 | 0.032471 | 0.032471 | 0.0 | 3.74 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.13 Other | | 0.07336 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 12344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12344 -343.84597 -343.84597 -271.90728 -52.037881 -505.20302 -258.48095 -343.84597 0 12400 -343.84716 -343.84716 16.429049 22.470026 -2.5299246 29.347047 -343.84716 0 12500 -343.84718 -343.84718 0.165039 0.57357997 0.91245834 -0.99092131 -343.84718 0 12600 -343.84718 -343.84718 1.1664213 -0.49380322 0.26672713 3.7263398 -343.84718 0 12700 -343.84718 -343.84718 0.00028752995 0.0045911886 0.0023932615 -0.0061218602 -343.84718 0 12726 -343.84718 -343.84718 -0.0060362084 -0.0058363295 -0.0075995549 -0.0046727406 -343.84718 0 Loop time of 0.348465 on 1 procs for 382 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.845974993 -343.847179196 -343.847179196 Force two-norm initial, final = 0.716629 1.36021e-05 Force max component initial, final = 0.625655 9.4126e-06 Final line search alpha, max atom move = 1 9.4126e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27916 | 0.27916 | 0.27916 | 0.0 | 80.11 Neigh | 0.033278 | 0.033278 | 0.033278 | 0.0 | 9.55 Comm | 0.0068076 | 0.0068076 | 0.0068076 | 0.0 | 1.95 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.10 Other | | 0.02882 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 12726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12726 -343.90929 -343.90929 -355.85587 -97.971154 -620.97821 -348.61825 -343.90929 0 12800 -343.911 -343.911 -14.567199 -15.050171 -1.4036768 -27.247748 -343.911 0 12900 -343.91101 -343.91101 -2.4120854 -1.7518423 -5.2109756 -0.27343841 -343.91101 0 13000 -343.91101 -343.91101 -0.31487431 -0.49523101 -0.54412957 0.094737658 -343.91101 0 13100 -343.91101 -343.91101 0.13752707 0.12574053 0.138931 0.14790967 -343.91101 0 13200 -343.91101 -343.91101 -0.017195299 -0.018604921 -0.021651 -0.011329975 -343.91101 0 13300 -343.91101 -343.91101 -0.010668566 -0.012034318 -0.011527445 -0.0084439333 -343.91101 0 13400 -343.91101 -343.91101 -0.00056822737 -0.0011144476 0.00035780778 -0.00094804224 -343.91101 0 13500 -343.91101 -343.91101 1.4233189e-07 2.0506538e-07 6.7526765e-08 1.5440354e-07 -343.91101 0 13579 -343.91101 -343.91101 -3.2329824e-09 -8.5597885e-10 -5.7089249e-09 -3.1340435e-09 -343.91101 0 Loop time of 0.750535 on 1 procs for 853 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.909292264 -343.911011239 -343.911011239 Force two-norm initial, final = 0.902674 1.27327e-11 Force max component initial, final = 0.768837 7.0692e-12 Final line search alpha, max atom move = 1 7.0692e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64437 | 0.64437 | 0.64437 | 0.0 | 85.85 Neigh | 0.023428 | 0.023428 | 0.023428 | 0.0 | 3.12 Comm | 0.023562 | 0.023562 | 0.023562 | 0.0 | 3.14 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.0030892 | 0.0030892 | 0.0030892 | 0.0 | 0.41 Other | | 0.05595 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13579 -343.96718 -343.96718 -320.41869 -44.862758 -588.1891 -328.20421 -343.96718 0 13600 -343.96865 -343.96865 6.4111272 9.3192598 0.83354304 9.0805789 -343.96865 0 13700 -343.9687 -343.9687 -1.7951689 -5.9867749 5.2999206 -4.6986525 -343.9687 0 13800 -343.9687 -343.9687 0.22867078 0.60449585 -0.61854852 0.700065 -343.9687 0 13900 -343.9687 -343.9687 -0.13529543 -0.009551974 -0.46084362 0.064509308 -343.9687 0 14000 -343.9687 -343.9687 -0.0010613717 -0.0056244841 0.0056993171 -0.0032589482 -343.9687 0 14100 -343.9687 -343.9687 -1.6136684e-06 -4.7290819e-06 -3.8796989e-06 3.7677755e-06 -343.9687 0 14200 -343.9687 -343.9687 -2.8696492e-09 1.0176911e-07 -3.7181139e-08 -7.319692e-08 -343.9687 0 14268 -343.9687 -343.9687 -1.9039075e-09 -3.5403057e-10 -2.673855e-09 -2.6838368e-09 -343.9687 0 Loop time of 0.625819 on 1 procs for 689 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.967175877 -343.968703504 -343.968703504 Force two-norm initial, final = 0.847501 6.44094e-12 Force max component initial, final = 0.728013 3.32097e-12 Final line search alpha, max atom move = 1 3.32097e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52128 | 0.52128 | 0.52128 | 0.0 | 83.30 Neigh | 0.027921 | 0.027921 | 0.027921 | 0.0 | 4.46 Comm | 0.031423 | 0.031423 | 0.031423 | 0.0 | 5.02 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.10 Other | | 0.04446 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 57 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 : 14268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14268 -344.01396 -344.01396 -239.42 35.201318 -497.05536 -256.40596 -344.01396 0 14300 -344.01495 -344.01495 9.3766499 10.082029 4.5420131 13.505907 -344.01495 0 14400 -344.01499 -344.01499 -1.3968955 -2.0178155 -0.91798773 -1.2548834 -344.01499 0 14500 -344.01499 -344.01499 0.046974569 0.62873459 -0.091268944 -0.39654194 -344.01499 0 14600 -344.01499 -344.01499 -0.22421816 -0.281752 -0.25112785 -0.13977462 -344.01499 0 14700 -344.01499 -344.01499 -0.0045110285 -0.002110995 -0.016999526 0.0055774361 -344.01499 0 14800 -344.01499 -344.01499 -0.0031783454 -0.023242564 0.0085121312 0.0051953966 -344.01499 0 14900 -344.01499 -344.01499 -0.0022945957 -0.0010813387 -0.0044647791 -0.0013376694 -344.01499 0 15000 -344.01499 -344.01499 -0.00025861778 -0.00084274911 0.00035679442 -0.00028989865 -344.01499 0 15100 -344.01499 -344.01499 1.0261165e-07 -4.3800675e-08 1.30512e-07 2.2112364e-07 -344.01499 0 15127 -344.01499 -344.01499 -2.3709091e-08 -7.2500733e-08 6.972884e-08 -6.8355381e-08 -344.01499 0 Loop time of 0.519189 on 1 procs for 859 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.01396327 -344.014988025 -344.014988025 Force two-norm initial, final = 0.70263 1.54188e-10 Force max component initial, final = 0.615044 8.96706e-11 Final line search alpha, max atom move = 1 8.96706e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38955 | 0.38955 | 0.38955 | 0.0 | 75.03 Neigh | 0.039013 | 0.039013 | 0.039013 | 0.0 | 7.51 Comm | 0.033204 | 0.033204 | 0.033204 | 0.0 | 6.40 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.03 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.15 Other | | 0.0565 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 15127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15127 -344.04568 -344.04568 -147.77648 105.21528 -389.79573 -158.74899 -344.04568 0 15200 -344.04619 -344.04619 0.06923694 2.8133916 -3.0353398 0.42965895 -344.04619 0 15300 -344.04619 -344.04619 0.094589527 2.3317814 -0.66180668 -1.3862061 -344.04619 0 15400 -344.04619 -344.04619 0.28468585 -0.054487681 0.53204705 0.37649818 -344.04619 0 15500 -344.04619 -344.04619 0.10693125 0.065816546 0.17495012 0.080027092 -344.04619 0 15600 -344.04619 -344.04619 -0.020661869 -0.020119199 -0.022542887 -0.019323521 -344.04619 0 15700 -344.04619 -344.04619 -0.00016294965 -0.00029471741 -0.001295812 0.0011016804 -344.04619 0 15800 -344.04619 -344.04619 -1.1620857e-05 -0.00034504254 0.00090049084 -0.00059031087 -344.04619 0 15835 -344.04619 -344.04619 3.5977343e-05 0.00046425342 0.00039687702 -0.00075319842 -344.04619 0 Loop time of 0.375659 on 1 procs for 708 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.0456811 -344.046191814 -344.046191814 Force two-norm initial, final = 0.541956 1.39774e-06 Force max component initial, final = 0.482222 9.31681e-07 Final line search alpha, max atom move = 1 9.31681e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31129 | 0.31129 | 0.31129 | 0.0 | 82.87 Neigh | 0.014747 | 0.014747 | 0.014747 | 0.0 | 3.93 Comm | 0.011588 | 0.011588 | 0.011588 | 0.0 | 3.08 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.17 Other | | 0.03728 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 15835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15835 -344.06007 -344.06007 -58.817151 167.94448 -282.47838 -61.917557 -344.06007 0 15900 -344.06023 -344.06023 -2.1208996 -0.23000325 -6.9041203 0.77142487 -344.06023 0 16000 -344.06024 -344.06024 -0.32377937 -0.62717503 -0.40927656 0.06511349 -344.06024 0 16100 -344.06024 -344.06024 -0.24301598 -0.17126932 0.015007473 -0.57278609 -344.06024 0 16200 -344.06024 -344.06024 0.015001116 0.30297401 0.15216264 -0.4101333 -344.06024 0 16300 -344.06024 -344.06024 -0.0018003675 0.022109217 -0.02128758 -0.0062227398 -344.06024 0 16400 -344.06024 -344.06024 0.0011847042 0.0032509971 0.0016851714 -0.0013820558 -344.06024 0 16500 -344.06024 -344.06024 0.00024786006 -0.003073542 -0.0065347654 0.010351888 -344.06024 0 16600 -344.06024 -344.06024 8.481115e-06 5.5502418e-06 1.0866526e-05 9.0265771e-06 -344.06024 0 16628 -344.06024 -344.06024 -7.3719751e-06 -7.8710545e-06 -6.638256e-06 -7.6066148e-06 -344.06024 0 Loop time of 0.407771 on 1 procs for 793 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.060066103 -344.060236374 -344.060236374 Force two-norm initial, final = 0.415119 1.58981e-08 Force max component initial, final = 0.349411 9.73294e-09 Final line search alpha, max atom move = 1 9.73294e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32983 | 0.32983 | 0.32983 | 0.0 | 80.89 Neigh | 0.012386 | 0.012386 | 0.012386 | 0.0 | 3.04 Comm | 0.021786 | 0.021786 | 0.021786 | 0.0 | 5.34 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.03 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.17 Other | | 0.04293 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 16628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16628 -344.05499 -344.05499 63.590675 314.83306 -208.95984 84.898812 -344.05499 0 16700 -344.05528 -344.05528 -0.64730953 -1.2915001 0.38360056 -1.034029 -344.05528 0 16800 -344.05529 -344.05529 -0.23217574 0.17783103 -0.26416508 -0.61019317 -344.05529 0 16900 -344.05529 -344.05529 -0.69808656 -1.1574187 -0.42401492 -0.51282609 -344.05529 0 17000 -344.05529 -344.05529 0.15797713 0.24856274 0.40251943 -0.17715077 -344.05529 0 17100 -344.05529 -344.05529 0.010470014 0.017832092 0.013778447 -0.00020049687 -344.05529 0 17200 -344.05529 -344.05529 -9.4354157e-05 -0.00077515361 0.0011601316 -0.00066804048 -344.05529 0 17300 -344.05529 -344.05529 -7.0370486e-07 5.4422918e-07 -1.2203957e-06 -1.434948e-06 -344.05529 0 17334 -344.05529 -344.05529 2.9814818e-07 3.7495118e-07 2.1521047e-07 3.0428289e-07 -344.05529 0 Loop time of 0.624005 on 1 procs for 706 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.054994181 -344.055288003 -344.055288003 Force two-norm initial, final = 0.482014 7.72592e-10 Force max component initial, final = 0.389409 4.63627e-10 Final line search alpha, max atom move = 1 4.63627e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55922 | 0.55922 | 0.55922 | 0.0 | 89.62 Neigh | 0.015879 | 0.015879 | 0.015879 | 0.0 | 2.54 Comm | 0.011579 | 0.011579 | 0.011579 | 0.0 | 1.86 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.10 Other | | 0.03658 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 17334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17334 -344.02443 -344.02443 261.16942 583.6781 -170.08161 369.91176 -344.02443 0 17400 -344.02628 -344.02628 -17.195617 2.8346418 -15.570577 -38.850916 -344.02628 0 17500 -344.0263 -344.0263 0.58190265 1.5933002 1.5285134 -1.3761057 -344.0263 0 17600 -344.02631 -344.02631 0.026875917 0.0087118716 0.091686472 -0.019770593 -344.02631 0 17700 -344.02631 -344.02631 -0.024585117 -0.095407723 0.1071356 -0.085483227 -344.02631 0 17800 -344.02631 -344.02631 -6.0429663e-06 -0.0018737433 0.00021257946 0.001643035 -344.02631 0 17900 -344.02631 -344.02631 1.7037986e-06 -1.8207295e-06 -1.4496974e-06 8.3818226e-06 -344.02631 0 18000 -344.02631 -344.02631 1.3074966e-09 3.3051747e-08 -1.720386e-08 -1.1925397e-08 -344.02631 0 18100 -344.02631 -344.02631 2.327644e-09 2.9765405e-09 7.915456e-09 -3.9090644e-09 -344.02631 0 18200 -344.02631 -344.02631 -1.0741627e-08 -2.4642175e-08 -5.4662346e-09 -2.1164723e-09 -344.02631 0 18300 -344.02631 -344.02631 -6.4374952e-09 -3.3616079e-09 -7.2938591e-09 -8.6570185e-09 -344.02631 0 18312 -344.02631 -344.02631 1.4963822e-09 3.0302503e-09 2.0828086e-09 -6.2391241e-10 -344.02631 0 Loop time of 0.892966 on 1 procs for 978 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.024431707 -344.026305802 -344.026305802 Force two-norm initial, final = 0.895854 4.97664e-12 Force max component initial, final = 0.721966 3.74699e-12 Final line search alpha, max atom move = 1 3.74699e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75229 | 0.75229 | 0.75229 | 0.0 | 84.25 Neigh | 0.018965 | 0.018965 | 0.018965 | 0.0 | 2.12 Comm | 0.04036 | 0.04036 | 0.04036 | 0.0 | 4.52 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.09 Other | | 0.08038 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 18312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18312 -343.96283 -343.96283 495.47477 883.2031 -132.24092 735.46212 -343.96283 0 18400 -343.96798 -343.96798 -18.026235 -17.023177 -17.68805 -19.367477 -343.96798 0 18500 -343.968 -343.968 -3.5923551 2.16346 -5.5132153 -7.42731 -343.968 0 18600 -343.96801 -343.96801 -2.5729439 1.1112864 -1.2716972 -7.5584209 -343.96801 0 18700 -343.96801 -343.96801 0.032233535 0.12545639 -0.079290723 0.050534936 -343.96801 0 18800 -343.96801 -343.96801 0.0063591732 -0.023784356 0.061396172 -0.018534296 -343.96801 0 18900 -343.96801 -343.96801 -0.058907434 -0.041330652 0.0097957087 -0.14518736 -343.96801 0 19000 -343.96801 -343.96801 0.021759283 -0.014732547 0.038114529 0.041895867 -343.96801 0 19100 -343.96801 -343.96801 -0.012226621 -0.01713021 0.00039894653 -0.019948599 -343.96801 0 19200 -343.96801 -343.96801 1.1492281e-05 -7.3539165e-05 -8.215744e-06 0.00011623175 -343.96801 0 19300 -343.96801 -343.96801 2.1390801e-05 6.0987592e-05 1.0774459e-05 -7.5896496e-06 -343.96801 0 19329 -343.96801 -343.96801 -1.0859146e-05 -6.8860304e-06 -3.8797493e-05 1.3106085e-05 -343.96801 0 Loop time of 1.01781 on 1 procs for 1017 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.962832038 -343.968006575 -343.968006575 Force two-norm initial, final = 1.46035 5.17135e-08 Force max component initial, final = 1.09265 4.80352e-08 Final line search alpha, max atom move = 1 4.80352e-08 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84486 | 0.84486 | 0.84486 | 0.0 | 83.01 Neigh | 0.022909 | 0.022909 | 0.022909 | 0.0 | 2.25 Comm | 0.030596 | 0.030596 | 0.030596 | 0.0 | 3.01 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.09 Other | | 0.1183 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19329 -343.87149 -343.87149 678.02008 1085.543 -87.520309 1036.0376 -343.87149 0 19400 -343.88059 -343.88059 11.246237 16.016534 14.646086 3.076091 -343.88059 0 19500 -343.88067 -343.88067 -22.863415 -32.22478 -8.1594889 -28.205975 -343.88067 0 19600 -343.88068 -343.88068 0.43544663 0.034767274 1.5447498 -0.27317717 -343.88068 0 19700 -343.88068 -343.88068 -0.42492615 -0.41512535 -0.500048 -0.35960509 -343.88068 0 19800 -343.88068 -343.88068 -0.00041204388 -0.0088223909 -0.012715941 0.0203022 -343.88068 0 19900 -343.88068 -343.88068 9.5031959e-06 0.00012850305 0.00016551149 -0.00026550496 -343.88068 0 20000 -343.88068 -343.88068 1.8293893e-06 4.456929e-07 3.8874044e-06 1.1550706e-06 -343.88068 0 20041 -343.88068 -343.88068 3.8298877e-06 3.5138419e-06 3.9695352e-06 4.0062859e-06 -343.88068 0 Loop time of 0.844787 on 1 procs for 712 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.871494704 -343.880682631 -343.880682631 Force two-norm initial, final = 1.9014 8.23477e-09 Force max component initial, final = 1.34342 4.95939e-09 Final line search alpha, max atom move = 1 4.95939e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67046 | 0.67046 | 0.67046 | 0.0 | 79.36 Neigh | 0.064395 | 0.064395 | 0.064395 | 0.0 | 7.62 Comm | 0.016793 | 0.016793 | 0.016793 | 0.0 | 1.99 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.09 Other | | 0.09223 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2508 ave 2508 max 2508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 117 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 : 20041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20041 -343.76023 -343.76023 681.58844 962.95268 -73.059721 1154.8724 -343.76023 0 20100 -343.7709 -343.7709 49.219062 36.993045 93.126161 17.537981 -343.7709 0 20200 -343.77113 -343.77113 -2.4152434 -8.8544009 -0.18435774 1.7930285 -343.77113 0 20300 -343.77114 -343.77114 -1.2922289 -4.1011709 2.2107001 -1.9862159 -343.77114 0 20400 -343.77114 -343.77114 0.014106542 -0.0080041018 0.043301054 0.0070226725 -343.77114 0 20500 -343.77114 -343.77114 0.018321175 0.018003861 0.023021355 0.013938309 -343.77114 0 20600 -343.77114 -343.77114 0.0023751338 -0.0037516557 0.0069174711 0.0039595859 -343.77114 0 20700 -343.77114 -343.77114 0.0053348764 -0.0096493939 0.017204409 0.0084496138 -343.77114 0 20800 -343.77114 -343.77114 0.00050356164 0.00012846716 -4.4983004e-05 0.0014272008 -343.77114 0 20900 -343.77114 -343.77114 -6.9848051e-07 -2.7319491e-06 6.8903985e-07 -5.253224e-08 -343.77114 0 20936 -343.77114 -343.77114 -8.8173535e-09 -1.2630832e-08 -1.1217141e-08 -2.6040871e-09 -343.77114 0 Loop time of 0.615566 on 1 procs for 895 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.760231999 -343.771138594 -343.771138594 Force two-norm initial, final = 1.91244 2.51091e-11 Force max component initial, final = 1.4299 1.56371e-11 Final line search alpha, max atom move = 1 1.56371e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45529 | 0.45529 | 0.45529 | 0.0 | 73.96 Neigh | 0.049019 | 0.049019 | 0.049019 | 0.0 | 7.96 Comm | 0.053764 | 0.053764 | 0.053764 | 0.0 | 8.73 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.13 Other | | 0.05657 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 131 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 : 20936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20936 -343.63731 -343.63731 330.43206 165.49494 -106.90877 932.71002 -343.63731 0 21000 -343.64469 -343.64469 -10.720025 -18.951637 -4.5728462 -8.6355927 -343.64469 0 21100 -343.64485 -343.64485 -9.9011529 -4.5796174 -7.81527 -17.308571 -343.64485 0 21200 -343.64485 -343.64485 -0.20764565 -1.1677305 1.1506915 -0.60589792 -343.64485 0 21300 -343.64486 -343.64486 6.1099099 2.6723372 10.651962 5.0054309 -343.64486 0 21400 -343.64486 -343.64486 0.029826196 0.0068743715 0.058231141 0.024373077 -343.64486 0 21500 -343.64486 -343.64486 0.18453291 0.47631355 -0.17044143 0.24772661 -343.64486 0 21542 -343.64486 -343.64486 0.029696447 0.026091212 0.037462422 0.025535707 -343.64486 0 Loop time of 0.456549 on 1 procs for 606 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.637307183 -343.644859539 -343.644859539 Force two-norm initial, final = 1.23289 9.13387e-05 Force max component initial, final = 1.15542 4.64255e-05 Final line search alpha, max atom move = 1 4.64255e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36711 | 0.36711 | 0.36711 | 0.0 | 80.41 Neigh | 0.040603 | 0.040603 | 0.040603 | 0.0 | 8.89 Comm | 0.012616 | 0.012616 | 0.012616 | 0.0 | 2.76 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.12 Other | | 0.03556 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21542 -343.5015 -343.5015 -109.177 -784.62636 -156.98889 614.08426 -343.5015 0 21600 -343.50498 -343.50498 22.088902 29.326009 20.427153 16.513546 -343.50498 0 21700 -343.50506 -343.50506 -3.0360682 -3.6610431 -2.0552495 -3.3919119 -343.50506 0 21800 -343.50507 -343.50507 -0.092858116 -0.10468296 -0.12840624 -0.045485144 -343.50507 0 21900 -343.50507 -343.50507 4.1814717 2.6161759 4.7999021 5.1283372 -343.50507 0 22000 -343.50507 -343.50507 -0.0013428418 0.00047286133 -0.0044291945 -7.2192098e-05 -343.50507 0 22100 -343.50507 -343.50507 -0.0041506915 -0.0024875004 -0.0030339899 -0.0069305842 -343.50507 0 22200 -343.50507 -343.50507 -6.642868e-06 -1.1119953e-05 -6.5382861e-06 -2.2703646e-06 -343.50507 0 22300 -343.50507 -343.50507 8.0072206e-08 9.1792335e-08 1.2884105e-07 1.958323e-08 -343.50507 0 22362 -343.50507 -343.50507 9.1898502e-09 6.9326983e-09 1.0892656e-08 9.7441965e-09 -343.50507 0 Loop time of 0.843447 on 1 procs for 820 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.501503166 -343.505071151 -343.505071151 Force two-norm initial, final = 1.27023 2.33507e-11 Force max component initial, final = 0.972226 1.34931e-11 Final line search alpha, max atom move = 1 1.34931e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64025 | 0.64025 | 0.64025 | 0.0 | 75.91 Neigh | 0.058964 | 0.058964 | 0.058964 | 0.0 | 6.99 Comm | 0.062975 | 0.062975 | 0.062975 | 0.0 | 7.47 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.10 Other | | 0.08027 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22362 -343.35606 -343.35606 -217.51022 -1072.6791 -161.17005 581.31845 -343.35606 0 22400 -343.35923 -343.35923 24.113184 -23.249214 66.710943 28.877823 -343.35923 0 22500 -343.35934 -343.35934 -10.054033 1.7946305 -13.995998 -17.960733 -343.35934 0 22600 -343.35935 -343.35935 0.21553903 0.63372668 -0.30843472 0.32132513 -343.35935 0 22700 -343.35935 -343.35935 -0.23301746 0.036949295 -0.54031843 -0.19568324 -343.35935 0 22800 -343.35935 -343.35935 -0.022415399 0.0058712627 0.0013179808 -0.074435442 -343.35935 0 22900 -343.35935 -343.35935 -0.00021816883 -0.00019298824 -0.00048873099 2.7212742e-05 -343.35935 0 23000 -343.35935 -343.35935 4.4813612e-07 -1.054968e-06 -2.2777714e-06 4.6771477e-06 -343.35935 0 23100 -343.35935 -343.35935 1.436354e-07 3.635425e-07 5.4230019e-08 1.3133696e-08 -343.35935 0 23200 -343.35935 -343.35935 3.7690561e-10 5.1852436e-10 7.6039569e-10 -1.4820322e-10 -343.35935 0 23237 -343.35935 -343.35935 -1.2075602e-09 -1.025841e-09 -4.0496815e-09 1.4528419e-09 -343.35935 0 Loop time of 0.648507 on 1 procs for 875 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.356056454 -343.359345498 -343.359345498 Force two-norm initial, final = 1.53854 5.67772e-12 Force max component initial, final = 1.32898 5.01499e-12 Final line search alpha, max atom move = 1 5.01499e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50641 | 0.50641 | 0.50641 | 0.0 | 78.09 Neigh | 0.041595 | 0.041595 | 0.041595 | 0.0 | 6.41 Comm | 0.016838 | 0.016838 | 0.016838 | 0.0 | 2.60 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.13 Other | | 0.08268 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 23237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23237 -343.21465 -343.21465 -57.173026 -812.93611 -117.15232 758.56936 -343.21465 0 23300 -343.21906 -343.21906 -13.718282 -17.213064 -5.0320942 -18.909688 -343.21906 0 23400 -343.21915 -343.21915 2.0186511 1.136205 7.0248109 -2.1050626 -343.21915 0 23500 -343.21917 -343.21917 -0.70860273 -1.6951838 0.5511994 -0.98182379 -343.21917 0 23600 -343.21917 -343.21917 0.3030626 0.36829466 -1.0869769 1.6278701 -343.21917 0 23700 -343.21917 -343.21917 -0.0415039 -0.012166188 -0.049873415 -0.062472096 -343.21917 0 23800 -343.21917 -343.21917 0.0004388809 0.00083934204 -0.0022234612 0.0027007619 -343.21917 0 23900 -343.21917 -343.21917 9.5225581e-05 0.00013014624 5.8574641e-05 9.6955858e-05 -343.21917 0 24000 -343.21917 -343.21917 1.025142e-07 -2.9284952e-07 1.9950245e-07 4.0088965e-07 -343.21917 0 24100 -343.21917 -343.21917 -2.5850393e-09 -1.6354431e-09 -1.727609e-09 -4.3920659e-09 -343.21917 0 24144 -343.21917 -343.21917 -4.2544014e-10 1.8440033e-09 -2.1916964e-09 -9.286273e-10 -343.21917 0 Loop time of 0.537176 on 1 procs for 907 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.21465493 -343.219167897 -343.219167897 Force two-norm initial, final = 1.40875 3.84757e-12 Force max component initial, final = 1.00697 2.7142e-12 Final line search alpha, max atom move = 1 2.7142e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41386 | 0.41386 | 0.41386 | 0.0 | 77.04 Neigh | 0.038131 | 0.038131 | 0.038131 | 0.0 | 7.10 Comm | 0.020035 | 0.020035 | 0.020035 | 0.0 | 3.73 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.15 Other | | 0.06418 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 130 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24144 -343.08891 -343.08891 91.348262 -543.00657 -65.141819 882.19317 -343.08891 0 24200 -343.09431 -343.09431 20.060289 17.921253 35.056101 7.2035144 -343.09431 0 24300 -343.09447 -343.09447 0.1253779 1.1865701 1.6202551 -2.4306915 -343.09447 0 24400 -343.09448 -343.09448 0.0725828 -1.0855386 0.50501606 0.7982709 -343.09448 0 24500 -343.09448 -343.09448 0.1133228 0.11676494 0.08329806 0.13990539 -343.09448 0 24600 -343.09448 -343.09448 0.03120683 0.063108607 0.019167622 0.011344262 -343.09448 0 Loop time of 0.320389 on 1 procs for 456 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.088912287 -343.094475887 -343.094475887 Force two-norm initial, final = 1.31848 8.37471e-05 Force max component initial, final = 1.09272 7.82191e-05 Final line search alpha, max atom move = 1 7.82191e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25126 | 0.25126 | 0.25126 | 0.0 | 78.42 Neigh | 0.030619 | 0.030619 | 0.030619 | 0.0 | 9.56 Comm | 0.010204 | 0.010204 | 0.010204 | 0.0 | 3.18 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.14 Other | | 0.0278 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 115 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24600 -342.98702 -342.98702 179.17699 -341.25404 -21.014237 899.79923 -342.98702 0 24700 -342.99249 -342.99249 -17.751168 -29.827816 -35.79596 12.370271 -342.99249 0 24800 -342.99256 -342.99256 -2.4865412 -6.6216555 -1.8606291 1.0226612 -342.99256 0 24900 -342.99258 -342.99258 0.54056664 0.70456585 0.32448228 0.5926518 -342.99258 0 25000 -342.99258 -342.99258 0.080372785 -0.17030112 0.48980592 -0.078386443 -342.99258 0 25100 -342.99258 -342.99258 -0.017472541 0.074705667 -0.025007567 -0.10211572 -342.99258 0 25200 -342.99258 -342.99258 0.022485505 0.14848014 -0.002892199 -0.078131424 -342.99258 0 25300 -342.99258 -342.99258 -0.0025821728 0.012717339 -0.063038725 0.042574867 -342.99258 0 25400 -342.99258 -342.99258 -0.15488644 -0.29347183 -0.23859555 0.067408072 -342.99258 0 25500 -342.99258 -342.99258 -0.025875716 -0.048015544 -0.049015029 0.019403424 -342.99258 0 25551 -342.99258 -342.99258 0.01058001 0.00092323592 0.015853352 0.014963443 -342.99258 0 Loop time of 1.06211 on 1 procs for 951 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.987017523 -342.992582941 -342.992582941 Force two-norm initial, final = 1.22825 4.88836e-05 Force max component initial, final = 1.11469 1.9642e-05 Final line search alpha, max atom move = 1 1.9642e-05 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76095 | 0.76095 | 0.76095 | 0.0 | 71.65 Neigh | 0.082685 | 0.082685 | 0.082685 | 0.0 | 7.78 Comm | 0.035127 | 0.035127 | 0.035127 | 0.0 | 3.31 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.010945 | 0.010945 | 0.010945 | 0.0 | 1.03 Other | | 0.1722 | | | 16.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 25551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25551 -342.91034 -342.91034 200.13337 -218.22664 4.1277139 814.49904 -342.91034 0 25600 -342.91463 -342.91463 -19.529114 -13.938323 -7.6935623 -36.955457 -342.91463 0 25700 -342.91479 -342.91479 -5.9616503 -24.465975 14.827723 -8.2466989 -342.91479 0 25800 -342.9148 -342.9148 -1.8757417 -2.9639348 -2.6378399 -0.025450261 -342.9148 0 25900 -342.9148 -342.9148 -0.011527243 -0.079646724 -0.0049885355 0.050053531 -342.9148 0 26000 -342.9148 -342.9148 0.0049107575 -0.0016207444 0.016497973 -0.00014495609 -342.9148 0 26100 -342.9148 -342.9148 0.012914706 0.019156465 0.016092814 0.0034948405 -342.9148 0 26148 -342.9148 -342.9148 0.00081865576 -0.0012920544 0.0019078527 0.001840169 -342.9148 0 Loop time of 0.66531 on 1 procs for 597 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.910337289 -342.914803999 -342.914803999 Force two-norm initial, final = 1.07785 7.31422e-06 Force max component initial, final = 1.00925 2.36443e-06 Final line search alpha, max atom move = 1 2.36443e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49377 | 0.49377 | 0.49377 | 0.0 | 74.22 Neigh | 0.081017 | 0.081017 | 0.081017 | 0.0 | 12.18 Comm | 0.013117 | 0.013117 | 0.013117 | 0.0 | 1.97 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.08 Other | | 0.07674 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 132 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26148 -342.85531 -342.85531 187.85749 -127.00706 13.619179 676.96037 -342.85531 0 26200 -342.85816 -342.85816 32.277459 22.097264 36.01266 38.722452 -342.85816 0 26300 -342.85832 -342.85832 6.1766076 11.471745 -1.7879949 8.846073 -342.85832 0 26400 -342.85833 -342.85833 -0.037627732 0.0048784857 0.054443956 -0.17220564 -342.85833 0 26500 -342.85833 -342.85833 -0.26500464 -0.38006285 0.027739331 -0.44269041 -342.85833 0 26600 -342.85833 -342.85833 0.0010738665 0.00036642447 -0.009828807 0.012683982 -342.85833 0 26644 -342.85833 -342.85833 0.0033397603 0.0047195163 0.0003039287 0.0049958359 -342.85833 0 Loop time of 0.582261 on 1 procs for 496 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.855312882 -342.858325896 -342.858325896 Force two-norm initial, final = 0.881182 1.84501e-05 Force max component initial, final = 0.839029 6.1914e-06 Final line search alpha, max atom move = 1 6.1914e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41499 | 0.41499 | 0.41499 | 0.0 | 71.27 Neigh | 0.099188 | 0.099188 | 0.099188 | 0.0 | 17.03 Comm | 0.01115 | 0.01115 | 0.01115 | 0.0 | 1.91 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.08 Other | | 0.05638 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 125 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 : 26644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26644 -342.81766 -342.81766 171.80228 -47.889061 21.678831 541.61706 -342.81766 0 26700 -342.81947 -342.81947 7.5309014 8.1552715 8.2130625 6.2243701 -342.81947 0 26800 -342.81956 -342.81956 0.55185377 0.52179269 0.68927273 0.44449588 -342.81956 0 26900 -342.81956 -342.81956 -0.43966844 -0.71949412 -0.1755141 -0.42399712 -342.81956 0 27000 -342.81956 -342.81956 0.11731927 0.10555904 0.097837959 0.1485608 -342.81956 0 27100 -342.81956 -342.81956 0.023377549 0.040402314 0.060650422 -0.030920089 -342.81956 0 27200 -342.81956 -342.81956 0.011630092 0.0035253301 0.017381627 0.013983319 -342.81956 0 27215 -342.81956 -342.81956 -0.018022684 0.030956552 -0.046127987 -0.038896618 -342.81956 0 Loop time of 0.460214 on 1 procs for 571 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.817661689 -342.819562196 -342.819562196 Force two-norm initial, final = 0.696492 8.702e-05 Force max component initial, final = 0.67143 5.71931e-05 Final line search alpha, max atom move = 1 5.71931e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34767 | 0.34767 | 0.34767 | 0.0 | 75.55 Neigh | 0.033987 | 0.033987 | 0.033987 | 0.0 | 7.39 Comm | 0.011055 | 0.011055 | 0.011055 | 0.0 | 2.40 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.11 Other | | 0.06691 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 83 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27215 -342.7941 -342.7941 140.80979 4.0422553 24.091765 394.29535 -342.7941 0 27300 -342.79511 -342.79511 5.8741202 8.5272408 -2.7181862 11.813306 -342.79511 0 27400 -342.79513 -342.79513 -0.045205713 -1.3788356 2.1100529 -0.86683445 -342.79513 0 27500 -342.79513 -342.79513 0.0068486921 0.10603823 -0.17972735 0.094235192 -342.79513 0 27600 -342.79513 -342.79513 -0.34063449 0.10304055 -0.060956024 -1.063988 -342.79513 0 27700 -342.79513 -342.79513 -0.00029879623 -0.00047109653 3.1976114e-05 -0.00045726829 -342.79513 0 27800 -342.79513 -342.79513 -0.00024732393 -0.00054645382 -0.00074789536 0.0005523774 -342.79513 0 27900 -342.79513 -342.79513 -4.7950068e-06 -1.5188451e-06 -8.2868289e-06 -4.5793463e-06 -342.79513 0 28000 -342.79513 -342.79513 -9.6070778e-09 -1.6456544e-08 -5.1619148e-09 -7.2027748e-09 -342.79513 0 28100 -342.79513 -342.79513 1.912273e-09 2.8087096e-09 1.6425469e-09 1.2855624e-09 -342.79513 0 28123 -342.79513 -342.79513 -2.0095019e-09 -3.6069954e-09 -3.6996986e-10 -2.0515403e-09 -342.79513 0 Loop time of 0.647796 on 1 procs for 908 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.794096615 -342.795126911 -342.795126911 Force two-norm initial, final = 0.50612 5.42386e-12 Force max component initial, final = 0.488892 4.4731e-12 Final line search alpha, max atom move = 1 4.4731e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54782 | 0.54782 | 0.54782 | 0.0 | 84.57 Neigh | 0.019629 | 0.019629 | 0.019629 | 0.0 | 3.03 Comm | 0.015724 | 0.015724 | 0.015724 | 0.0 | 2.43 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.12 Other | | 0.06371 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28123 -342.78233 -342.78233 83.614395 15.858451 16.492914 218.49182 -342.78233 0 28200 -342.7827 -342.7827 -2.789468 -7.3492851 -0.65722864 -0.36189036 -342.7827 0 28300 -342.78271 -342.78271 0.14272025 0.091904083 -0.20912251 0.54537919 -342.78271 0 28400 -342.78271 -342.78271 0.16870979 0.1944143 0.21437187 0.097343207 -342.78271 0 28500 -342.78271 -342.78271 0.076569415 0.21399647 -0.16836321 0.18407498 -342.78271 0 28600 -342.78271 -342.78271 -0.0038126361 -0.0057822657 -0.0017142308 -0.0039414118 -342.78271 0 28700 -342.78271 -342.78271 -0.00018985363 -0.00059750172 0.0008867927 -0.00085885186 -342.78271 0 28800 -342.78271 -342.78271 -5.4474296e-05 -5.0658317e-05 -7.1648347e-05 -4.1116223e-05 -342.78271 0 28875 -342.78271 -342.78271 -1.0758135e-07 9.7813161e-09 -4.4290073e-07 1.1037535e-07 -342.78271 0 Loop time of 0.800171 on 1 procs for 752 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.782327545 -342.782707455 -342.782707455 Force two-norm initial, final = 0.283065 1.89738e-09 Force max component initial, final = 0.270952 5.49289e-10 Final line search alpha, max atom move = 1 5.49289e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60204 | 0.60204 | 0.60204 | 0.0 | 75.24 Neigh | 0.064693 | 0.064693 | 0.064693 | 0.0 | 8.08 Comm | 0.013229 | 0.013229 | 0.013229 | 0.0 | 1.65 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.08 Other | | 0.1194 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 28875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28875 -342.78134 -342.78134 8.8868245 1.7049924 1.7388483 23.216633 -342.78134 0 28900 -342.78141 -342.78141 19.326198 8.1128392 13.839303 36.026454 -342.78141 0 29000 -342.78142 -342.78142 -2.1152298 5.1378399 -8.7198804 -2.763649 -342.78142 0 29100 -342.78142 -342.78142 -0.17308934 0.15883071 -1.195856 0.51775723 -342.78142 0 29200 -342.78142 -342.78142 -0.10345265 -0.056878105 -0.11795437 -0.13552548 -342.78142 0 29300 -342.78142 -342.78142 -0.029820652 -0.084036678 -0.017532442 0.012107165 -342.78142 0 29400 -342.78142 -342.78142 -0.0022347416 -0.021553815 0.040531694 -0.025682104 -342.78142 0 29493 -342.78142 -342.78142 -0.00024608589 0.0079624395 -0.0083383839 -0.00036231323 -342.78142 0 Loop time of 0.527769 on 1 procs for 618 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.781339773 -342.781419122 -342.781419122 Force two-norm initial, final = 0.0452043 2.48027e-05 Force max component initial, final = 0.0287936 1.03415e-05 Final line search alpha, max atom move = 1 1.03415e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42148 | 0.42148 | 0.42148 | 0.0 | 79.86 Neigh | 0.011396 | 0.011396 | 0.011396 | 0.0 | 2.16 Comm | 0.010193 | 0.010193 | 0.010193 | 0.0 | 1.93 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.11 Other | | 0.08401 | | | 15.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 29493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29493 -342.79095 -342.79095 -65.761783 -14.383954 -13.463291 -169.4381 -342.79095 0 29500 -342.79112 -342.79112 -19.732775 -17.46166 -11.57509 -30.161574 -342.79112 0 29600 -342.79121 -342.79121 -0.13470554 0.68673482 -0.17749746 -0.91335399 -342.79121 0 29700 -342.79121 -342.79121 0.26245016 0.54959208 0.1156248 0.12213359 -342.79121 0 29800 -342.79121 -342.79121 -0.12345215 -0.28478815 0.0074169996 -0.092985284 -342.79121 0 29900 -342.79121 -342.79121 0.048501623 0.13311401 0.18515277 -0.17276192 -342.79121 0 30000 -342.79121 -342.79121 0.007963244 0.0099412716 0.010587476 0.0033609848 -342.79121 0 30100 -342.79121 -342.79121 1.0275222e-05 6.9709033e-06 7.5008248e-06 1.6353939e-05 -342.79121 0 30183 -342.79121 -342.79121 -6.3544108e-06 -6.9478273e-06 -4.4558773e-06 -7.6595277e-06 -342.79121 0 Loop time of 0.352121 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 = -342.790946219 -342.791210639 -342.791210639 Force two-norm initial, final = 0.220629 1.40378e-08 Force max component initial, final = 0.210142 9.49947e-09 Final line search alpha, max atom move = 1 9.49947e-09 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28373 | 0.28373 | 0.28373 | 0.0 | 80.58 Neigh | 0.014233 | 0.014233 | 0.014233 | 0.0 | 4.04 Comm | 0.012676 | 0.012676 | 0.012676 | 0.0 | 3.60 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.04 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.19 Other | | 0.04069 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 54 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 : 30183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30183 -342.81186 -342.81186 -123.04647 -8.5506884 -22.369554 -338.21916 -342.81186 0 30200 -342.81253 -342.81253 -14.254963 -12.545458 -8.6188432 -21.600589 -342.81253 0 30300 -342.81267 -342.81267 3.4086788 3.2266772 6.6271533 0.37220581 -342.81267 0 30400 -342.81268 -342.81268 2.2486893 1.4140322 3.3151567 2.016879 -342.81268 0 30500 -342.81268 -342.81268 0.060986469 0.11586267 0.065899152 0.0011975878 -342.81268 0 30600 -342.81268 -342.81268 0.046540212 0.030131848 0.04801446 0.061474327 -342.81268 0 30700 -342.81268 -342.81268 0.00072333297 -0.0023885953 0.0017826878 0.0027759064 -342.81268 0 30800 -342.81268 -342.81268 -3.9180327e-07 -1.6135067e-05 4.1998437e-06 1.0759813e-05 -342.81268 0 30900 -342.81268 -342.81268 4.3122149e-09 7.2397882e-09 -6.7473501e-08 7.3170357e-08 -342.81268 0 30941 -342.81268 -342.81268 -3.3490721e-07 3.731573e-07 -8.7599111e-07 -5.0188782e-07 -342.81268 0 Loop time of 0.842148 on 1 procs for 758 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.811864229 -342.812683421 -342.812683421 Force two-norm initial, final = 0.434392 1.57481e-09 Force max component initial, final = 0.419438 1.08621e-09 Final line search alpha, max atom move = 1 1.08621e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66633 | 0.66633 | 0.66633 | 0.0 | 79.12 Neigh | 0.061101 | 0.061101 | 0.061101 | 0.0 | 7.26 Comm | 0.063176 | 0.063176 | 0.063176 | 0.0 | 7.50 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.08 Other | | 0.05068 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 116 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30941 -342.84624 -342.84624 -152.2343 36.785482 -21.064465 -472.42392 -342.84624 0 31000 -342.84776 -342.84776 -4.6022788 -10.774984 -11.31366 8.2818079 -342.84776 0 31100 -342.84782 -342.84782 -1.8956772 -1.3981242 -2.1472548 -2.1416527 -342.84782 0 31200 -342.84782 -342.84782 -0.019641286 -0.0044000706 0.018141623 -0.072665411 -342.84782 0 31300 -342.84782 -342.84782 0.094475484 0.079429131 0.079470632 0.12452669 -342.84782 0 31400 -342.84782 -342.84782 -0.041121485 -0.040785287 -0.11411528 0.031536111 -342.84782 0 31500 -342.84782 -342.84782 0.024786594 0.025914384 0.018067535 0.030377862 -342.84782 0 31600 -342.84782 -342.84782 -0.0015662722 -0.0022066664 -0.00090368335 -0.0015884668 -342.84782 0 31700 -342.84782 -342.84782 2.3102284e-06 3.157264e-06 2.7057929e-06 1.0676282e-06 -342.84782 0 31800 -342.84782 -342.84782 3.5564887e-10 8.1578632e-09 -5.3023141e-09 -1.7886025e-09 -342.84782 0 31894 -342.84782 -342.84782 -1.0480528e-09 -3.0917586e-09 2.4196059e-09 -2.4720058e-09 -342.84782 0 Loop time of 1.44539 on 1 procs for 953 steps with 116 atoms 33.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.846237954 -342.847821355 -342.847821355 Force two-norm initial, final = 0.606859 6.36666e-12 Force max component initial, final = 0.585788 3.83278e-12 Final line search alpha, max atom move = 1 3.83278e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0738 | 1.0738 | 1.0738 | 0.0 | 74.29 Neigh | 0.06455 | 0.06455 | 0.06455 | 0.0 | 4.47 Comm | 0.085491 | 0.085491 | 0.085491 | 0.0 | 5.91 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.06 Other | | 0.2204 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 31894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31894 -342.89733 -342.89733 -161.96472 113.09212 -13.037689 -585.94861 -342.89733 0 31900 -342.89873 -342.89873 -787.39057 -629.62293 -825.72392 -906.82486 -342.89873 0 32000 -342.89982 -342.89982 3.5339468 2.5693295 3.8546224 4.1778884 -342.89982 0 32100 -342.89985 -342.89985 -3.256727 -3.4855502 -0.83308958 -5.4515413 -342.89985 0 32200 -342.89985 -342.89985 -0.064673088 -0.039801988 -0.026998086 -0.12721919 -342.89985 0 32300 -342.89985 -342.89985 -0.0048153077 -0.037083678 0.03051953 -0.0078817755 -342.89985 0 32400 -342.89985 -342.89985 0.00060540424 0.00056901337 0.00052114197 0.00072605737 -342.89985 0 32500 -342.89985 -342.89985 -2.9332253e-06 -4.6642386e-06 -8.3538779e-07 -3.3000494e-06 -342.89985 0 32546 -342.89985 -342.89985 2.5229665e-08 -5.340404e-07 4.2052764e-07 1.8920176e-07 -342.89985 0 Loop time of 0.932364 on 1 procs for 652 steps with 116 atoms 39.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.897327723 -342.899852232 -342.899852232 Force two-norm initial, final = 0.763012 3.57133e-09 Force max component initial, final = 0.726421 7.70707e-10 Final line search alpha, max atom move = 1 7.70707e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73965 | 0.73965 | 0.73965 | 0.0 | 79.33 Neigh | 0.046729 | 0.046729 | 0.046729 | 0.0 | 5.01 Comm | 0.01405 | 0.01405 | 0.01405 | 0.0 | 1.51 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.07 Other | | 0.1311 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32546 -342.96861 -342.96861 -166.19962 201.88388 -3.6305205 -696.85222 -342.96861 0 32600 -342.97222 -342.97222 -50.836851 -32.532741 -65.380264 -54.597549 -342.97222 0 32700 -342.97232 -342.97232 2.9527659 14.007531 -5.8537232 0.70448954 -342.97232 0 32800 -342.97235 -342.97235 2.2229962 1.6088485 7.4510156 -2.3908754 -342.97235 0 32900 -342.97235 -342.97235 0.0038583093 -0.0047229445 -0.0099111005 0.026208973 -342.97235 0 33000 -342.97235 -342.97235 -0.061268998 -0.062627941 -0.048847946 -0.072331106 -342.97235 0 33100 -342.97235 -342.97235 -0.015091503 -0.01896669 0.0041525677 -0.030460387 -342.97235 0 33166 -342.97235 -342.97235 -0.028078085 -0.051420587 -0.031852458 -0.00096121137 -342.97235 0 Loop time of 0.869071 on 1 procs for 620 steps with 116 atoms 39.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.968608687 -342.972350484 -342.972350484 Force two-norm initial, final = 0.926438 0.000118198 Force max component initial, final = 0.863729 6.37073e-05 Final line search alpha, max atom move = 1 6.37073e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58666 | 0.58666 | 0.58666 | 0.0 | 67.50 Neigh | 0.055954 | 0.055954 | 0.055954 | 0.0 | 6.44 Comm | 0.013896 | 0.013896 | 0.013896 | 0.0 | 1.60 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.07 Other | | 0.2118 | | | 24.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 134 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33166 -343.0636 -343.0636 -157.51874 307.94689 11.024467 -791.52759 -343.0636 0 33200 -343.06821 -343.06821 -116.72401 5.2821344 -216.17326 -139.28092 -343.06821 0 33300 -343.06855 -343.06855 3.6275487 3.4084926 12.477204 -5.0030504 -343.06855 0 33400 -343.06857 -343.06857 -0.60867774 -0.8889487 0.49335671 -1.4304412 -343.06857 0 33500 -343.06857 -343.06857 0.069468077 -0.0024638946 0.11601671 0.09485141 -343.06857 0 33600 -343.06857 -343.06857 0.014191001 0.059507269 -0.0081493567 -0.0087849097 -343.06857 0 33700 -343.06857 -343.06857 0.013104796 -0.021763104 0.039401807 0.021675686 -343.06857 0 33800 -343.06857 -343.06857 0.0093769512 0.011420662 0.0009511073 0.015759084 -343.06857 0 33900 -343.06857 -343.06857 8.1066751e-06 -2.3144875e-05 1.6250009e-05 3.1214891e-05 -343.06857 0 34000 -343.06857 -343.06857 -1.3946599e-08 -1.739462e-08 -3.8704097e-09 -2.0574768e-08 -343.06857 0 34100 -343.06857 -343.06857 4.6421144e-08 3.6020095e-08 1.0627717e-07 -3.0338302e-09 -343.06857 0 34124 -343.06857 -343.06857 4.4187925e-10 -5.2517422e-09 -4.1292406e-10 6.990304e-09 -343.06857 0 Loop time of 1.45484 on 1 procs for 958 steps with 116 atoms 33.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.063602237 -343.068574825 -343.068574825 Force two-norm initial, final = 1.08305 1.1834e-11 Force max component initial, final = 0.980843 8.66388e-12 Final line search alpha, max atom move = 1 8.66388e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2216 | 1.2216 | 1.2216 | 0.0 | 83.97 Neigh | 0.047905 | 0.047905 | 0.047905 | 0.0 | 3.29 Comm | 0.031757 | 0.031757 | 0.031757 | 0.0 | 2.18 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.07 Other | | 0.1524 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8523 ave 8523 max 8523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8523 Ave neighs/atom = 73.4741 Neighbor list builds = 87 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34124 -343.18315 -343.18315 -98.35449 469.85619 45.168613 -810.08827 -343.18315 0 34200 -343.18833 -343.18833 8.1569879 7.2170529 5.4973871 11.756524 -343.18833 0 34300 -343.18845 -343.18845 -3.2347407 -6.0088357 -0.011529102 -3.6838572 -343.18845 0 34400 -343.18847 -343.18847 -2.7484817 -0.64681833 -3.8404227 -3.7582041 -343.18847 0 34500 -343.18847 -343.18847 0.068835341 0.093278302 0.12520896 -0.011981238 -343.18847 0 34600 -343.18847 -343.18847 -0.0013608486 -0.00748284 -0.012909118 0.016309412 -343.18847 0 34700 -343.18847 -343.18847 0.00055362954 0.0025506185 -0.0035054412 0.0026157114 -343.18847 0 34800 -343.18847 -343.18847 0.00070282667 0.0011080842 0.00018598724 0.00081440857 -343.18847 0 34900 -343.18847 -343.18847 -4.1269849e-08 -2.1883409e-07 9.2255973e-08 2.7685726e-09 -343.18847 0 34951 -343.18847 -343.18847 1.0424144e-09 6.2507412e-09 5.4348768e-09 -8.5583748e-09 -343.18847 0 Loop time of 0.952762 on 1 procs for 827 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.183150257 -343.188468593 -343.188468593 Force two-norm initial, final = 1.19106 1.68318e-11 Force max component initial, final = 1.0036 1.06062e-11 Final line search alpha, max atom move = 1 1.06062e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78129 | 0.78129 | 0.78129 | 0.0 | 82.00 Neigh | 0.04201 | 0.04201 | 0.04201 | 0.0 | 4.41 Comm | 0.042854 | 0.042854 | 0.042854 | 0.0 | 4.50 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.09 Other | | 0.08565 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34951 -343.32155 -343.32155 32.321465 724.17166 96.494426 -723.7017 -343.32155 0 35000 -343.32585 -343.32585 20.577022 5.7477767 41.407789 14.575501 -343.32585 0 35100 -343.32607 -343.32607 -5.392109 -11.566754 2.6509032 -7.2604766 -343.32607 0 35200 -343.32608 -343.32608 1.045819 1.1029338 1.0778309 0.95669241 -343.32608 0 35300 -343.32608 -343.32608 -0.72563962 -0.082615791 -1.1472445 -0.94705857 -343.32608 0 35400 -343.32608 -343.32608 -0.45939443 -0.57435282 -0.083218882 -0.72061159 -343.32608 0 35500 -343.32608 -343.32608 -0.076286587 -0.058225307 -0.053516018 -0.11711844 -343.32608 0 35600 -343.32608 -343.32608 -0.021489555 -0.0039526014 -0.028814001 -0.031702062 -343.32608 0 35700 -343.32608 -343.32608 -0.0054293025 0.067441681 -0.039402204 -0.044327384 -343.32608 0 35800 -343.32608 -343.32608 0.00031178743 -0.0014213523 0.0018302348 0.00052647984 -343.32608 0 35900 -343.32608 -343.32608 4.7591661e-06 3.4505243e-05 -6.4459798e-06 -1.3781765e-05 -343.32608 0 36000 -343.32608 -343.32608 -2.1316733e-09 -5.1539281e-09 1.3447772e-08 -1.4688864e-08 -343.32608 0 36100 -343.32608 -343.32608 -2.752217e-09 -3.6612955e-10 -2.6813463e-09 -5.2091752e-09 -343.32608 0 36200 -343.32608 -343.32608 1.1376436e-08 1.2961371e-08 6.946381e-09 1.4221555e-08 -343.32608 0 36228 -343.32608 -343.32608 -7.7720491e-10 -2.5014901e-09 2.5165352e-10 -8.177815e-11 -343.32608 0 Loop time of 1.74042 on 1 procs for 1277 steps with 116 atoms 39.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.321549683 -343.326082268 -343.326082268 Force two-norm initial, final = 1.29591 3.47269e-12 Force max component initial, final = 0.897008 3.09631e-12 Final line search alpha, max atom move = 1 3.09631e-12 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4338 | 1.4338 | 1.4338 | 0.0 | 82.38 Neigh | 0.075902 | 0.075902 | 0.075902 | 0.0 | 4.36 Comm | 0.036182 | 0.036182 | 0.036182 | 0.0 | 2.08 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0014138 | 0.0014138 | 0.0014138 | 0.0 | 0.08 Other | | 0.1928 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36228 -343.46851 -343.46851 193.41849 1012.7227 145.55006 -578.0173 -343.46851 0 36300 -343.47184 -343.47184 10.889183 22.466257 -3.9253485 14.126639 -343.47184 0 36400 -343.47193 -343.47193 -0.75223648 -0.71887223 -0.32723201 -1.2106052 -343.47193 0 36500 -343.47194 -343.47194 0.95109764 0.87266396 0.45074509 1.5298839 -343.47194 0 36600 -343.47194 -343.47194 -0.45987447 0.30888763 0.91875299 -2.607264 -343.47194 0 36700 -343.47194 -343.47194 0.71533335 0.47661456 1.1948919 0.4744936 -343.47194 0 36800 -343.47194 -343.47194 0.04197993 0.0049888726 -0.026806757 0.14775768 -343.47194 0 36900 -343.47194 -343.47194 0.060834007 0.095506622 -0.0063955825 0.093390982 -343.47194 0 37000 -343.47194 -343.47194 0.058531573 0.053580078 0.035730339 0.086284302 -343.47194 0 37100 -343.47194 -343.47194 0.0050038002 0.0044931915 0.0041865882 0.0063316207 -343.47194 0 37200 -343.47194 -343.47194 0.0011361776 0.0054130093 0.00017911932 -0.002183596 -343.47194 0 37300 -343.47194 -343.47194 -0.0013270277 -0.00442058 0.0012389798 -0.00079948284 -343.47194 0 37361 -343.47194 -343.47194 9.6002046e-07 9.6218917e-07 9.8150734e-07 9.3636488e-07 -343.47194 0 Loop time of 1.33051 on 1 procs for 1133 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.468513385 -343.47194254 -343.47194254 Force two-norm initial, final = 1.46831 3.44667e-09 Force max component initial, final = 1.2544 1.21623e-09 Final line search alpha, max atom move = 1 1.21623e-09 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0467 | 1.0467 | 1.0467 | 0.0 | 78.67 Neigh | 0.087712 | 0.087712 | 0.087712 | 0.0 | 6.59 Comm | 0.052957 | 0.052957 | 0.052957 | 0.0 | 3.98 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.09 Other | | 0.1418 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37361 -343.61179 -343.61179 156.68009 891.56084 146.80739 -568.32797 -343.61179 0 37400 -343.61497 -343.61497 29.98569 23.168286 -13.947283 80.736067 -343.61497 0 37500 -343.61514 -343.61514 6.6497499 11.425519 2.4548882 6.0688427 -343.61514 0 37600 -343.61517 -343.61517 -0.12505385 -0.11204656 -0.13222283 -0.13089218 -343.61517 0 37700 -343.61517 -343.61517 -0.076367273 -0.18330826 0.0031595809 -0.048953146 -343.61517 0 37800 -343.61517 -343.61517 -0.12398117 -0.37903011 -0.095427552 0.10251416 -343.61517 0 37900 -343.61517 -343.61517 -0.1060865 -0.070284272 -0.13197117 -0.11600405 -343.61517 0 38000 -343.61517 -343.61517 -0.062094138 -0.064414684 -0.12837465 0.0065069154 -343.61517 0 38100 -343.61517 -343.61517 0.23158728 0.35518777 0.13877071 0.20080336 -343.61517 0 38200 -343.61517 -343.61517 0.0027049 0.0089102393 -0.00076100011 -3.4539106e-05 -343.61517 0 38300 -343.61517 -343.61517 0.0019990286 0.0012607375 0.002973876 0.0017624723 -343.61517 0 38400 -343.61517 -343.61517 0.0038045415 -0.00032145577 0.0050331049 0.0067019753 -343.61517 0 38500 -343.61517 -343.61517 5.7559739e-08 5.5026026e-08 6.4473308e-08 5.3179883e-08 -343.61517 0 38600 -343.61517 -343.61517 -3.396459e-08 -6.2976346e-08 -1.5404535e-08 -2.351289e-08 -343.61517 0 38652 -343.61517 -343.61517 -1.4784998e-09 -3.0638114e-09 -8.2116913e-10 -5.5051878e-10 -343.61517 0 Loop time of 1.27466 on 1 procs for 1291 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.611794523 -343.61516921 -343.61516921 Force two-norm initial, final = 1.33619 6.48076e-12 Force max component initial, final = 1.1045 3.79272e-12 Final line search alpha, max atom move = 1 3.79272e-12 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99935 | 0.99935 | 0.99935 | 0.0 | 78.40 Neigh | 0.048578 | 0.048578 | 0.048578 | 0.0 | 3.81 Comm | 0.061318 | 0.061318 | 0.061318 | 0.0 | 4.81 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.09 Other | | 0.1641 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 146 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38652 -343.74088 -343.74088 -246.43465 20.731702 87.595128 -847.63078 -343.74088 0 38700 -343.74758 -343.74758 -12.462733 -6.3306849 -3.7001713 -27.357342 -343.74758 0 38800 -343.74792 -343.74792 2.6314878 2.7837033 2.8843598 2.2264004 -343.74792 0 38900 -343.74798 -343.74798 0.087907724 1.7309449 0.12801134 -1.5952331 -343.74798 0 39000 -343.74798 -343.74798 0.92375478 0.91936431 0.94838637 0.90351368 -343.74798 0 39100 -343.74798 -343.74798 0.079621581 0.062076639 -0.075934442 0.25272254 -343.74798 0 39200 -343.74798 -343.74798 0.035980795 0.062529622 0.0074604658 0.037952299 -343.74798 0 39300 -343.74798 -343.74798 0.013225403 0.010031009 0.0035671105 0.02607809 -343.74798 0 39400 -343.74798 -343.74798 -0.0025308229 -0.015727152 0.010541392 -0.0024067089 -343.74798 0 39500 -343.74798 -343.74798 -3.1170076e-06 1.581818e-05 -3.5165871e-06 -2.1652615e-05 -343.74798 0 39600 -343.74798 -343.74798 -1.8205086e-06 -6.8750242e-07 -2.2353977e-06 -2.5386257e-06 -343.74798 0 39700 -343.74798 -343.74798 -1.6550303e-08 -7.7625983e-09 -2.8972585e-08 -1.2915726e-08 -343.74798 0 39800 -343.74798 -343.74798 1.1009287e-09 6.6902885e-10 1.0063144e-09 1.6274428e-09 -343.74798 0 39822 -343.74798 -343.74798 -2.3997475e-10 6.6815197e-11 -1.3133609e-09 5.266215e-10 -343.74798 0 Loop time of 1.23829 on 1 procs for 1170 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.740884992 -343.747978767 -343.747978767 Force two-norm initial, final = 1.09886 2.18869e-12 Force max component initial, final = 1.05024 1.62685e-12 Final line search alpha, max atom move = 1 1.62685e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0126 | 1.0126 | 1.0126 | 0.0 | 81.78 Neigh | 0.078466 | 0.078466 | 0.078466 | 0.0 | 6.34 Comm | 0.025074 | 0.025074 | 0.025074 | 0.0 | 2.02 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.08 Other | | 0.1209 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 162 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39822 -343.85593 -343.85593 -646.8881 -874.91745 45.482313 -1111.2292 -343.85593 0 39900 -343.86724 -343.86724 -14.009836 -16.506155 -24.793031 -0.73032185 -343.86724 0 40000 -343.86751 -343.86751 -0.74628229 -5.0817063 8.0568124 -5.213953 -343.86751 0 40100 -343.86752 -343.86752 0.86010904 -1.4335872 0.83113219 3.1827821 -343.86752 0 40200 -343.86752 -343.86752 0.012949669 0.035629498 0.039251118 -0.03603161 -343.86752 0 40300 -343.86752 -343.86752 0.016586395 0.043750822 0.074290836 -0.068282472 -343.86752 0 40400 -343.86752 -343.86752 -0.019907543 -0.017322254 0.018195626 -0.060596001 -343.86752 0 40500 -343.86752 -343.86752 0.0037262189 -0.037930201 0.064471783 -0.015362925 -343.86752 0 40600 -343.86752 -343.86752 -0.0020772062 -0.00098819356 -0.0018520351 -0.00339139 -343.86752 0 40686 -343.86752 -343.86752 1.0668415e-05 1.1402131e-05 2.0355877e-05 2.4723769e-07 -343.86752 0 Loop time of 1.06297 on 1 procs for 864 steps with 116 atoms 38.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.855925949 -343.867524956 -343.867524956 Force two-norm initial, final = 1.79519 2.96142e-08 Force max component initial, final = 1.37657 2.5193e-08 Final line search alpha, max atom move = 1 2.5193e-08 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78023 | 0.78023 | 0.78023 | 0.0 | 73.40 Neigh | 0.10571 | 0.10571 | 0.10571 | 0.0 | 9.94 Comm | 0.086657 | 0.086657 | 0.086657 | 0.0 | 8.15 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.07 Other | | 0.08951 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 136 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 : 40686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40686 -343.95802 -343.95802 -696.9599 -1091.5281 68.018813 -1067.3704 -343.95802 0 40700 -343.9677 -343.9677 -474.58964 -773.15397 -418.00794 -232.60703 -343.9677 0 40800 -343.96928 -343.96928 7.8926797 12.169308 8.5382984 2.9704322 -343.96928 0 40900 -343.96935 -343.96935 2.2971627 1.3883323 2.0423379 3.4608179 -343.96935 0 41000 -343.96935 -343.96935 0.085884312 2.3210706e-05 0.16497212 0.092657608 -343.96935 0 41100 -343.96935 -343.96935 0.61584321 0.2763689 0.82586749 0.74529325 -343.96935 0 41200 -343.96935 -343.96935 -0.0021338978 -0.0051341047 -0.0018380451 0.00057045636 -343.96935 0 41300 -343.96935 -343.96935 -9.3422811e-05 0.00016875637 -0.00040408109 -4.4943713e-05 -343.96935 0 41359 -343.96935 -343.96935 1.9555035e-05 2.1929374e-05 3.5523404e-05 1.2123273e-06 -343.96935 0 Loop time of 0.757984 on 1 procs for 673 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.95802202 -343.96934983 -343.96934983 Force two-norm initial, final = 1.92971 1.33641e-07 Force max component initial, final = 1.35142 4.39338e-08 Final line search alpha, max atom move = 1 4.39338e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52788 | 0.52788 | 0.52788 | 0.0 | 69.64 Neigh | 0.091384 | 0.091384 | 0.091384 | 0.0 | 12.06 Comm | 0.048198 | 0.048198 | 0.048198 | 0.0 | 6.36 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.08 Other | | 0.08981 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 178 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41359 -344.0365 -344.0365 -539.60083 -914.60445 120.61869 -824.81673 -344.0365 0 41400 -344.04346 -344.04346 5.5475944 26.443535 -14.085609 4.2848571 -344.04346 0 41500 -344.04384 -344.04384 5.8480757 5.8296595 1.9740385 9.7405293 -344.04384 0 41600 -344.0439 -344.0439 0.40163247 -0.025109879 0.041524242 1.1884831 -344.0439 0 41700 -344.0439 -344.0439 0.26617389 0.17033575 0.76227514 -0.1340892 -344.0439 0 41800 -344.0439 -344.0439 -0.10045388 -0.17418882 -0.062240421 -0.064932394 -344.0439 0 41900 -344.0439 -344.0439 0.033135609 0.036530702 0.033398001 0.029478124 -344.0439 0 41995 -344.0439 -344.0439 -0.0026207807 -0.0076808363 -0.021335836 0.02115433 -344.0439 0 Loop time of 0.79426 on 1 procs for 636 steps with 116 atoms 38.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.036502002 -344.043900213 -344.043900213 Force two-norm initial, final = 1.5606 4.9883e-05 Force max component initial, final = 1.13171 2.63751e-05 Final line search alpha, max atom move = 1 2.63751e-05 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61515 | 0.61515 | 0.61515 | 0.0 | 77.45 Neigh | 0.080992 | 0.080992 | 0.080992 | 0.0 | 10.20 Comm | 0.031707 | 0.031707 | 0.031707 | 0.0 | 3.99 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.07 Other | | 0.06574 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 41995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41995 -344.08299 -344.08299 -344.57359 -677.44181 166.82192 -523.10087 -344.08299 0 42000 -344.0838 -344.0838 -512.40992 -654.55783 -292.17798 -590.49394 -344.0838 0 42100 -344.08654 -344.08654 4.0897537 -1.0693659 6.2060459 7.132581 -344.08654 0 42200 -344.08658 -344.08658 20.856701 23.848679 7.2524364 31.468987 -344.08658 0 42300 -344.08659 -344.08659 0.61120884 0.73465393 0.1993672 0.8996054 -344.08659 0 42400 -344.08659 -344.08659 -0.016236185 -0.018696909 -0.023281764 -0.0067298812 -344.08659 0 42500 -344.08659 -344.08659 -0.0035680929 -0.0044676752 -0.0033533444 -0.0028832591 -344.08659 0 42596 -344.08659 -344.08659 -1.3996438e-06 -4.3572133e-05 2.1018428e-05 1.8354774e-05 -344.08659 0 Loop time of 0.951331 on 1 procs for 601 steps with 116 atoms 35.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.082989935 -344.086592281 -344.086592281 Force two-norm initial, final = 1.09727 6.43331e-08 Force max component initial, final = 0.837874 5.39032e-08 Final line search alpha, max atom move = 1 5.39032e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71512 | 0.71512 | 0.71512 | 0.0 | 75.17 Neigh | 0.14271 | 0.14271 | 0.14271 | 0.0 | 15.00 Comm | 0.043333 | 0.043333 | 0.043333 | 0.0 | 4.55 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.07 Other | | 0.04944 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8551 ave 8551 max 8551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8551 Ave neighs/atom = 73.7155 Neighbor list builds = 145 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 : 42596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42596 -344.09844 -344.09844 -118.71262 -399.4587 215.69067 -172.36983 -344.09844 0 42600 -344.09863 -344.09863 87.362909 85.826599 93.46488 82.797248 -344.09863 0 42700 -344.09945 -344.09945 4.9521452 15.26222 7.7531373 -8.158922 -344.09945 0 42800 -344.09947 -344.09947 -5.8087028 -4.9160247 -6.7351322 -5.7749516 -344.09947 0 42900 -344.09948 -344.09948 0.34772784 0.31248195 0.59773501 0.13296656 -344.09948 0 43000 -344.09948 -344.09948 -0.040987805 0.033558879 0.16399341 -0.3205157 -344.09948 0 43100 -344.09948 -344.09948 0.13391534 0.063087106 0.25449786 0.084161048 -344.09948 0 43200 -344.09948 -344.09948 -0.064568969 0.0031067167 -0.1110744 -0.085739224 -344.09948 0 43300 -344.09948 -344.09948 0.048228185 -0.39258411 -0.049432706 0.58670137 -344.09948 0 43400 -344.09948 -344.09948 0.00013755627 0.00048861741 0.0044688073 -0.0045447559 -344.09948 0 43500 -344.09948 -344.09948 -1.0287289e-06 -2.6886704e-05 -8.8095518e-06 3.2610069e-05 -344.09948 0 43514 -344.09948 -344.09948 -1.809444e-06 -3.6531993e-06 -7.3661169e-07 -1.0385211e-06 -344.09948 0 Loop time of 1.02226 on 1 procs for 918 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.098436482 -344.099479339 -344.099479339 Force two-norm initial, final = 0.608704 9.2594e-09 Force max component initial, final = 0.493913 4.51837e-09 Final line search alpha, max atom move = 1 4.51837e-09 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77186 | 0.77186 | 0.77186 | 0.0 | 75.51 Neigh | 0.037547 | 0.037547 | 0.037547 | 0.0 | 3.67 Comm | 0.046578 | 0.046578 | 0.046578 | 0.0 | 4.56 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.09 Other | | 0.1651 | | | 16.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8547 ave 8547 max 8547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8547 Ave neighs/atom = 73.681 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 : 43514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43514 -344.0954 -344.0954 42.399217 15.880974 44.044292 67.272385 -344.0954 0 43600 -344.09546 -344.09546 -0.26590613 0.14648165 -0.48610228 -0.45809777 -344.09546 0 43700 -344.09546 -344.09546 0.1262334 0.49073878 -0.36325972 0.25122114 -344.09546 0 43800 -344.09546 -344.09546 -0.04709503 0.09863454 -0.216502 -0.023417628 -344.09546 0 43900 -344.09546 -344.09546 -0.020560574 -0.051253873 0.016464843 -0.026892692 -344.09546 0 44000 -344.09546 -344.09546 -0.016678234 -0.0014496468 -0.027963099 -0.020621957 -344.09546 0 44100 -344.09546 -344.09546 -0.011532707 0.0063488929 -0.019466068 -0.021480946 -344.09546 0 44177 -344.09546 -344.09546 0.0045521341 0.0015916595 0.0053450067 0.006719736 -344.09546 0 Loop time of 0.68663 on 1 procs for 663 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.095395059 -344.095457998 -344.095457998 Force two-norm initial, final = 0.105208 1.14542e-05 Force max component initial, final = 0.0831708 8.30783e-06 Final line search alpha, max atom move = 1 8.30783e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53266 | 0.53266 | 0.53266 | 0.0 | 77.58 Neigh | 0.031875 | 0.031875 | 0.031875 | 0.0 | 4.64 Comm | 0.011557 | 0.011557 | 0.011557 | 0.0 | 1.68 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.09 Other | | 0.1098 | | | 15.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 44177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44177 -344.08208 -344.08208 111.19036 -190.74589 343.35732 180.95964 -344.08208 0 44200 -344.08254 -344.08254 15.760462 19.26355 9.7094957 18.308341 -344.08254 0 44300 -344.08258 -344.08258 -4.1158756 -3.781113 -8.6371292 0.070615387 -344.08258 0 44400 -344.08259 -344.08259 -0.24102236 0.28414141 -1.8773791 0.8701706 -344.08259 0 44500 -344.08259 -344.08259 -0.12189009 -0.19041382 -0.045150027 -0.13010642 -344.08259 0 44536 -344.08259 -344.08259 -0.093958033 -0.085359773 -0.097590762 -0.098923562 -344.08259 0 Loop time of 0.424985 on 1 procs for 359 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.082078133 -344.082589313 -344.082589313 Force two-norm initial, final = 0.539488 0.00020187 Force max component initial, final = 0.424518 0.000122308 Final line search alpha, max atom move = 1 0.000122308 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35646 | 0.35646 | 0.35646 | 0.0 | 83.88 Neigh | 0.014676 | 0.014676 | 0.014676 | 0.0 | 3.45 Comm | 0.0083706 | 0.0083706 | 0.0083706 | 0.0 | 1.97 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.08 Other | | 0.04505 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 44536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44536 -344.04834 -344.04834 228.33466 -118.73868 444.91772 358.82494 -344.04834 0 44600 -344.04948 -344.04948 -21.277346 -8.1078632 -0.47480612 -55.249368 -344.04948 0 44700 -344.04951 -344.04951 0.67314475 0.42987134 1.0597188 0.52984409 -344.04951 0 44800 -344.04951 -344.04951 0.13803201 0.33863704 -0.49661271 0.57207171 -344.04951 0 44900 -344.04951 -344.04951 0.024042836 0.02261723 0.084260571 -0.034749292 -344.04951 0 45000 -344.04951 -344.04951 0.021064172 0.041976343 0.026419497 -0.0052033228 -344.04951 0 45100 -344.04951 -344.04951 0.020465243 -0.00040090917 0.022970936 0.038825702 -344.04951 0 45200 -344.04951 -344.04951 0.00048288912 0.0020354112 -0.0002264657 -0.00036027812 -344.04951 0 45209 -344.04951 -344.04951 -0.00017019265 -0.0001696425 -0.00039706432 5.6128865e-05 -344.04951 0 Loop time of 0.876525 on 1 procs for 673 steps with 116 atoms 37.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.048341506 -344.049511855 -344.049511855 Force two-norm initial, final = 0.731881 6.644e-07 Force max component initial, final = 0.550137 4.90881e-07 Final line search alpha, max atom move = 1 4.90881e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66124 | 0.66124 | 0.66124 | 0.0 | 75.44 Neigh | 0.082089 | 0.082089 | 0.082089 | 0.0 | 9.37 Comm | 0.028813 | 0.028813 | 0.028813 | 0.0 | 3.29 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.08 Other | | 0.1036 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45209 -343.99764 -343.99764 325.69845 -57.888638 544.82244 490.16155 -343.99764 0 45300 -343.99951 -343.99951 -5.4508086 -9.5580722 -0.20898788 -6.5853658 -343.99951 0 45400 -343.99953 -343.99953 -0.86474806 -1.4375307 -3.8634738 2.7067604 -343.99953 0 45500 -343.99953 -343.99953 -0.45644302 -0.2288076 -0.64818126 -0.49234022 -343.99953 0 45600 -343.99953 -343.99953 0.00038524146 -0.00032401433 0.0011717264 0.0003080123 -343.99953 0 45688 -343.99953 -343.99953 -2.1585618e-07 -4.8628187e-07 -4.3279763e-07 2.7151096e-07 -343.99953 0 Loop time of 0.495992 on 1 procs for 479 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.997642812 -343.999530296 -343.999530296 Force two-norm initial, final = 0.922975 1.33552e-09 Force max component initial, final = 0.673792 6.01729e-10 Final line search alpha, max atom move = 1 6.01729e-10 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36211 | 0.36211 | 0.36211 | 0.0 | 73.01 Neigh | 0.051797 | 0.051797 | 0.051797 | 0.0 | 10.44 Comm | 0.03006 | 0.03006 | 0.03006 | 0.0 | 6.06 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.09 Other | | 0.05151 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 45688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45688 -343.93465 -343.93465 398.04703 5.3139894 619.04624 569.78088 -343.93465 0 45700 -343.9366 -343.9366 86.91086 35.230979 150.02391 75.477694 -343.9366 0 45800 -343.93707 -343.93707 -16.420783 -12.789968 -16.48336 -19.989021 -343.93707 0 45900 -343.93709 -343.93709 0.20439449 0.33284638 -0.022864772 0.30320184 -343.93709 0 46000 -343.93709 -343.93709 -0.076129622 -0.036985471 -0.2728613 0.0814579 -343.93709 0 46100 -343.93709 -343.93709 -0.025300439 -0.033197697 -0.01524228 -0.027461339 -343.93709 0 46200 -343.93709 -343.93709 0.00022370183 0.00021850342 0.00019623118 0.00025637089 -343.93709 0 46300 -343.93709 -343.93709 6.246247e-06 5.8972613e-06 6.4760744e-06 6.3654054e-06 -343.93709 0 46400 -343.93709 -343.93709 -1.0265957e-08 -4.9650468e-08 -2.1314218e-08 4.0166816e-08 -343.93709 0 46469 -343.93709 -343.93709 -1.6056336e-09 -6.269736e-09 -9.6106118e-10 2.4138963e-09 -343.93709 0 Loop time of 1.02939 on 1 procs for 781 steps with 116 atoms 37.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.934645324 -343.937093246 -343.937093246 Force two-norm initial, final = 1.0566 1.31068e-11 Force max component initial, final = 0.765783 7.76036e-12 Final line search alpha, max atom move = 1 7.76036e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75303 | 0.75303 | 0.75303 | 0.0 | 73.15 Neigh | 0.11486 | 0.11486 | 0.11486 | 0.0 | 11.16 Comm | 0.040154 | 0.040154 | 0.040154 | 0.0 | 3.90 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.08 Other | | 0.1204 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46469 -343.86599 -343.86599 404.13712 27.452119 617.41826 567.54097 -343.86599 0 46500 -343.86828 -343.86828 -4.9585387 -12.019786 7.4857216 -10.341552 -343.86828 0 46600 -343.86845 -343.86845 -1.4670369 -1.5168602 -0.72877645 -2.155474 -343.86845 0 46700 -343.86846 -343.86846 3.5722952 2.4077971 3.5077048 4.8013837 -343.86846 0 46800 -343.86846 -343.86846 1.1281666 0.69720834 -0.55433826 3.2416297 -343.86846 0 46900 -343.86846 -343.86846 0.016807948 0.032626345 0.029028372 -0.011230873 -343.86846 0 47000 -343.86846 -343.86846 -0.0077394067 -0.026186597 0.0087741679 -0.0058057912 -343.86846 0 47100 -343.86846 -343.86846 -0.0004742389 -0.00045231196 -0.00040455181 -0.00056585293 -343.86846 0 47155 -343.86846 -343.86846 0.00061304918 -0.00027010941 0.00026024531 0.0018490116 -343.86846 0 Loop time of 0.87809 on 1 procs for 686 steps with 116 atoms 37.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.86599012 -343.868463302 -343.868463302 Force two-norm initial, final = 1.05353 2.44974e-06 Force max component initial, final = 0.764013 2.28841e-06 Final line search alpha, max atom move = 1 2.28841e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63712 | 0.63712 | 0.63712 | 0.0 | 72.56 Neigh | 0.11284 | 0.11284 | 0.11284 | 0.0 | 12.85 Comm | 0.030044 | 0.030044 | 0.030044 | 0.0 | 3.42 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.07 Other | | 0.09732 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 47155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47155 -343.80091 -343.80091 319.80236 -13.184825 502.64752 469.94438 -343.80091 0 47200 -343.80261 -343.80261 6.093057 -22.130912 -0.50824671 40.918329 -343.80261 0 47300 -343.80272 -343.80272 -2.1864738 0.14422543 -2.9809287 -3.7227182 -343.80272 0 47400 -343.80272 -343.80272 -3.255415 -3.7259602 -1.5229801 -4.5173048 -343.80272 0 47495 -343.80272 -343.80272 0.0053470744 0.033567177 0.047809866 -0.06533582 -343.80272 0 Loop time of 0.355373 on 1 procs for 340 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.800907063 -343.802723852 -343.802723852 Force two-norm initial, final = 0.864052 0.000127877 Force max component initial, final = 0.622207 8.08882e-05 Final line search alpha, max atom move = 1 8.08882e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26093 | 0.26093 | 0.26093 | 0.0 | 73.42 Neigh | 0.040713 | 0.040713 | 0.040713 | 0.0 | 11.46 Comm | 0.0080588 | 0.0080588 | 0.0080588 | 0.0 | 2.27 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.09 Other | | 0.0453 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 47495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47495 -343.75134 -343.75134 185.24581 -65.839752 308.88105 312.69613 -343.75134 0 47500 -343.75153 -343.75153 169.75546 145.63456 -45.072952 408.70478 -343.75153 0 47600 -343.75221 -343.75221 -2.7134589 -6.2746477 0.67451632 -2.5402454 -343.75221 0 47700 -343.75221 -343.75221 -0.0022959405 0.10108819 0.49227868 -0.60025469 -343.75221 0 47800 -343.75222 -343.75222 -1.6128219 -2.6867443 -0.023765945 -2.1279555 -343.75222 0 47900 -343.75222 -343.75222 0.001851607 -9.2156115e-05 -0.0013185406 0.0069655179 -343.75222 0 48000 -343.75222 -343.75222 4.8873109e-05 0.00090035638 -0.00065995404 -9.3783017e-05 -343.75222 0 48100 -343.75222 -343.75222 3.5846468e-05 8.5852652e-05 -6.5940537e-05 8.7627288e-05 -343.75222 0 48200 -343.75222 -343.75222 -1.3088856e-08 -1.2803303e-06 -2.1029815e-07 1.4513619e-06 -343.75222 0 48268 -343.75222 -343.75222 1.7108349e-08 -1.538595e-08 5.6269465e-09 6.1084049e-08 -343.75222 0 Loop time of 0.953224 on 1 procs for 773 steps with 116 atoms 35.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.751336129 -343.752215135 -343.752215135 Force two-norm initial, final = 0.557921 8.38488e-11 Force max component initial, final = 0.387193 7.56425e-11 Final line search alpha, max atom move = 1 7.56425e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81773 | 0.81773 | 0.81773 | 0.0 | 85.79 Neigh | 0.018602 | 0.018602 | 0.018602 | 0.0 | 1.95 Comm | 0.01393 | 0.01393 | 0.01393 | 0.0 | 1.46 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.07 Other | | 0.1021 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 48268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48268 -343.72946 -343.72946 74.130235 -51.638615 106.6754 167.35392 -343.72946 0 48300 -343.72965 -343.72965 -10.818449 33.282819 -24.976515 -40.761651 -343.72965 0 48400 -343.72967 -343.72967 2.435272 0.18257709 3.4105268 3.712712 -343.72967 0 48500 -343.72967 -343.72967 -0.00047588626 -0.13259695 0.085129431 0.046039856 -343.72967 0 48600 -343.72968 -343.72968 0.079504042 -0.06422789 -0.16855255 0.47129257 -343.72968 0 48700 -343.72968 -343.72968 0.32053299 0.0052956337 0.3830523 0.57325102 -343.72968 0 48800 -343.72968 -343.72968 0.10930707 0.11396402 0.20526074 0.0086964383 -343.72968 0 48900 -343.72968 -343.72968 0.0094209744 0.015025841 0.0012462531 0.011990828 -343.72968 0 48987 -343.72968 -343.72968 0.0091214443 0.0077078579 0.0045973341 0.015059141 -343.72968 0 Loop time of 0.888153 on 1 procs for 719 steps with 116 atoms 36.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.729458105 -343.72967515 -343.72967515 Force two-norm initial, final = 0.257069 2.79485e-05 Force max component initial, final = 0.207268 1.86508e-05 Final line search alpha, max atom move = 1 1.86508e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68784 | 0.68784 | 0.68784 | 0.0 | 77.45 Neigh | 0.038904 | 0.038904 | 0.038904 | 0.0 | 4.38 Comm | 0.059052 | 0.059052 | 0.059052 | 0.0 | 6.65 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.08 Other | | 0.1015 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 48987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48987 -343.74149 -343.74149 0.074126197 21.893709 -74.415016 52.743685 -343.74149 0 49000 -343.74155 -343.74155 -12.241402 9.0444698 -23.157994 -22.61068 -343.74155 0 49100 -343.74157 -343.74157 -0.67570083 0.42961414 -2.6000507 0.14333413 -343.74157 0 49200 -343.74157 -343.74157 0.1779621 0.21521038 0.18924123 0.12943469 -343.74157 0 49300 -343.74157 -343.74157 -0.17286643 -0.14549875 -0.33004112 -0.043059428 -343.74157 0 49400 -343.74157 -343.74157 0.015861523 0.012994867 -0.0017863443 0.036376047 -343.74157 0 49500 -343.74157 -343.74157 0.00020639891 0.00040439136 0.00019130393 2.3501426e-05 -343.74157 0 49600 -343.74157 -343.74157 2.5192758e-07 -8.6350744e-06 -1.0695409e-05 2.0086266e-05 -343.74157 0 49700 -343.74157 -343.74157 -3.6322049e-09 -2.0504634e-09 -1.0233155e-08 1.3870041e-09 -343.74157 0 49722 -343.74157 -343.74157 1.3017754e-07 9.7002225e-08 1.5922922e-07 1.3430116e-07 -343.74157 0 Loop time of 0.941171 on 1 procs for 735 steps with 116 atoms 37.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.741493727 -343.74156853 -343.74156853 Force two-norm initial, final = 0.119176 2.89798e-10 Force max component initial, final = 0.0921717 1.97241e-10 Final line search alpha, max atom move = 1 1.97241e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77148 | 0.77148 | 0.77148 | 0.0 | 81.97 Neigh | 0.02079 | 0.02079 | 0.02079 | 0.0 | 2.21 Comm | 0.01443 | 0.01443 | 0.01443 | 0.0 | 1.53 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.08 Other | | 0.1336 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 49722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49722 -343.78269 -343.78269 -121.34107 26.801281 -293.90845 -96.916049 -343.78269 0 49800 -343.78311 -343.78311 -2.7620871 -12.165264 8.9034016 -5.0243985 -343.78311 0 49900 -343.78312 -343.78312 0.69359042 0.73506834 -0.83117597 2.1768789 -343.78312 0 50000 -343.78312 -343.78312 0.38498921 1.2878268 0.71357566 -0.84643483 -343.78312 0 50100 -343.78312 -343.78312 -0.040340822 -0.093950645 -0.098493455 0.071421633 -343.78312 0 50200 -343.78312 -343.78312 0.0064304047 0.0090672882 0.0041193129 0.0061046129 -343.78312 0 50201 -343.78312 -343.78312 -0.0026388654 0.010059768 -0.0066851685 -0.011291195 -343.78312 0 Loop time of 0.434701 on 1 procs for 479 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.782688094 -343.783116523 -343.783116523 Force two-norm initial, final = 0.391504 2.06574e-05 Force max component initial, final = 0.364038 1.39834e-05 Final line search alpha, max atom move = 1 1.39834e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36382 | 0.36382 | 0.36382 | 0.0 | 83.70 Neigh | 0.0064247 | 0.0064247 | 0.0064247 | 0.0 | 1.48 Comm | 0.02335 | 0.02335 | 0.02335 | 0.0 | 5.37 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.016569 | 0.016569 | 0.016569 | 0.0 | 3.81 Other | | 0.02444 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 50201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50201 -343.84077 -343.84077 -256.96224 -33.587988 -488.35273 -248.94601 -343.84077 0 50300 -343.84186 -343.84186 -4.3451902 -12.815146 0.12207768 -0.34250235 -343.84186 0 50400 -343.84186 -343.84186 -1.1550978 -0.91349651 -0.63986011 -1.9119368 -343.84186 0 50500 -343.84186 -343.84186 0.053783917 0.025640349 0.59678198 -0.46107058 -343.84186 0 50600 -343.84186 -343.84186 -0.039068873 -0.022731974 -0.11584917 0.021374522 -343.84186 0 50700 -343.84186 -343.84186 -0.010927757 -0.025434341 0.0055152832 -0.012864213 -343.84186 0 50800 -343.84186 -343.84186 -0.022073279 -0.020145766 -0.044989629 -0.0010844431 -343.84186 0 50900 -343.84186 -343.84186 -0.014441369 -0.057807 0.013066158 0.001416734 -343.84186 0 51000 -343.84186 -343.84186 -0.00032116988 0.0018999124 -0.0034220369 0.00055861488 -343.84186 0 51018 -343.84186 -343.84186 -0.00033936057 -0.00016728582 -0.00056312609 -0.00028766982 -343.84186 0 Loop time of 0.705022 on 1 procs for 817 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.840771542 -343.841861605 -343.841861605 Force two-norm initial, final = 0.6903 2.02228e-06 Force max component initial, final = 0.6048 6.97489e-07 Final line search alpha, max atom move = 1 6.97489e-07 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61159 | 0.61159 | 0.61159 | 0.0 | 86.75 Neigh | 0.011373 | 0.011373 | 0.011373 | 0.0 | 1.61 Comm | 0.028608 | 0.028608 | 0.028608 | 0.0 | 4.06 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.09 Other | | 0.05265 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 51018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51018 -343.90334 -343.90334 -332.97597 -71.838908 -593.42075 -333.66825 -343.90334 0 51100 -343.90492 -343.90492 -0.56993972 -1.8647303 1.5945997 -1.4396885 -343.90492 0 51200 -343.90493 -343.90493 -0.40261798 -0.29822436 -0.57289356 -0.33673602 -343.90493 0 51300 -343.90493 -343.90493 0.018344653 0.14856325 -0.10323727 0.009707979 -343.90493 0 51400 -343.90493 -343.90493 -0.0040152457 0.044067892 -0.012441677 -0.043671952 -343.90493 0 51500 -343.90493 -343.90493 -0.011850065 -0.00060149337 -0.016027609 -0.018921092 -343.90493 0 51600 -343.90493 -343.90493 0.001804201 0.00069655455 0.0089729222 -0.0042568737 -343.90493 0 51700 -343.90493 -343.90493 0.0013259272 -0.013144695 0.010507972 0.0066145042 -343.90493 0 51800 -343.90493 -343.90493 5.2151654e-05 0.00033709599 -0.00013472817 -4.5912856e-05 -343.90493 0 51900 -343.90493 -343.90493 1.5857921e-06 6.3170416e-07 3.1252072e-06 1.0004648e-06 -343.90493 0 52000 -343.90493 -343.90493 1.5494976e-08 2.1397925e-08 1.4306681e-08 1.0780321e-08 -343.90493 0 52046 -343.90493 -343.90493 3.3997024e-09 9.4134935e-09 -2.9757015e-09 3.7613153e-09 -343.90493 0 Loop time of 0.979586 on 1 procs for 1028 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.903338044 -343.904927423 -343.904927423 Force two-norm initial, final = 0.859863 1.60368e-11 Force max component initial, final = 0.734741 1.165e-11 Final line search alpha, max atom move = 1 1.165e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80595 | 0.80595 | 0.80595 | 0.0 | 82.27 Neigh | 0.037069 | 0.037069 | 0.037069 | 0.0 | 3.78 Comm | 0.042477 | 0.042477 | 0.042477 | 0.0 | 4.34 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.09 Other | | 0.09302 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52046 -343.9615 -343.9615 -317.56415 -38.844638 -582.05988 -331.78793 -343.9615 0 52100 -343.963 -343.963 -7.4539751 -9.4682604 6.8144887 -19.708154 -343.963 0 52200 -343.96302 -343.96302 -0.66946172 0.50698436 -0.91484319 -1.6005263 -343.96302 0 52300 -343.96302 -343.96302 -1.4142972 -0.99775203 -1.0127651 -2.2323744 -343.96302 0 52400 -343.96302 -343.96302 -0.89940053 -1.0011351 -0.48232285 -1.2147437 -343.96302 0 52500 -343.96302 -343.96302 -0.025406737 -0.027652608 -0.034422473 -0.014145129 -343.96302 0 52600 -343.96302 -343.96302 -0.00013140251 0.00039433442 4.4072108e-05 -0.00083261405 -343.96302 0 52700 -343.96302 -343.96302 2.7920621e-05 6.4149368e-05 1.3004645e-05 6.6078505e-06 -343.96302 0 52800 -343.96302 -343.96302 -1.3289036e-07 -1.4807169e-07 -1.498843e-07 -1.0071508e-07 -343.96302 0 52900 -343.96302 -343.96302 -1.7081368e-10 4.3386028e-09 2.1485529e-10 -5.0658992e-09 -343.96302 0 52993 -343.96302 -343.96302 -5.3046237e-10 -1.068918e-09 -2.4382453e-09 1.9157762e-09 -343.96302 0 Loop time of 1.10861 on 1 procs for 947 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.96149922 -343.963016374 -343.963016374 Force two-norm initial, final = 0.842762 4.29476e-12 Force max component initial, final = 0.720462 3.01853e-12 Final line search alpha, max atom move = 1 3.01853e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84631 | 0.84631 | 0.84631 | 0.0 | 76.34 Neigh | 0.024552 | 0.024552 | 0.024552 | 0.0 | 2.21 Comm | 0.051423 | 0.051423 | 0.051423 | 0.0 | 4.64 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.08 Other | | 0.1853 | | | 16.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 52993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52993 -344.009 -344.009 -248.4736 34.43986 -503.4215 -276.43916 -344.009 0 53000 -344.00995 -344.00995 -138.64813 -230.31083 -164.70049 -20.93308 -344.00995 0 53100 -344.01009 -344.01009 -0.21115709 -0.27602721 -0.653023 0.29557893 -344.01009 0 53200 -344.01009 -344.01009 -0.14295071 -0.16548133 -0.29635833 0.032987516 -344.01009 0 53300 -344.01009 -344.01009 -0.011664658 0.0052431013 -0.027372065 -0.012865011 -344.01009 0 53358 -344.01009 -344.01009 0.005599061 0.0055986337 0.0052490121 0.0059495373 -344.01009 0 Loop time of 0.491083 on 1 procs for 365 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.008995801 -344.010090078 -344.010090078 Force two-norm initial, final = 0.721883 1.59995e-05 Force max component initial, final = 0.622954 7.36082e-06 Final line search alpha, max atom move = 1 7.36082e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39938 | 0.39938 | 0.39938 | 0.0 | 81.33 Neigh | 0.017564 | 0.017564 | 0.017564 | 0.0 | 3.58 Comm | 0.0076933 | 0.0076933 | 0.0076933 | 0.0 | 1.57 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.09 Other | | 0.06593 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 53358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53358 -344.04162 -344.04162 -167.87064 102.77689 -406.90202 -199.48678 -344.04162 0 53400 -344.04224 -344.04224 -8.7477726 -7.4063791 -16.813717 -2.0232213 -344.04224 0 53500 -344.04226 -344.04226 -1.984816 -0.85295642 -2.3245707 -2.776921 -344.04226 0 53600 -344.04226 -344.04226 0.27737929 0.55285055 0.36624736 -0.086960034 -344.04226 0 53700 -344.04226 -344.04226 0.2313745 0.75577291 -0.21834014 0.15669072 -344.04226 0 53800 -344.04226 -344.04226 0.049395151 -0.033732106 0.13265162 0.049265945 -344.04226 0 53900 -344.04226 -344.04226 0.090030467 0.13517662 0.042913685 0.092001092 -344.04226 0 54000 -344.04226 -344.04226 0.043820693 0.038516049 0.06399071 0.028955321 -344.04226 0 54100 -344.04226 -344.04226 0.00029424346 -0.00058209415 -0.00078210806 0.0022469326 -344.04226 0 54200 -344.04226 -344.04226 0.0001129625 8.2569904e-05 0.00020433189 5.1985714e-05 -344.04226 0 54221 -344.04226 -344.04226 -0.00011782235 -0.00022356642 -0.00032972175 0.00019982111 -344.04226 0 Loop time of 1.10799 on 1 procs for 863 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.041619765 -344.042258095 -344.042258095 Force two-norm initial, final = 0.581492 5.72492e-07 Force max component initial, final = 0.50341 4.0802e-07 Final line search alpha, max atom move = 1 4.0802e-07 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85296 | 0.85296 | 0.85296 | 0.0 | 76.98 Neigh | 0.019786 | 0.019786 | 0.019786 | 0.0 | 1.79 Comm | 0.054607 | 0.054607 | 0.054607 | 0.0 | 4.93 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.09 Other | | 0.1795 | | | 16.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 54221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54221 -344.05671 -344.05671 -85.090586 159.666 -310.37684 -104.56092 -344.05671 0 54300 -344.05697 -344.05697 0.84592865 0.3450718 0.76502913 1.427685 -344.05697 0 54400 -344.05697 -344.05697 0.25056853 0.36578401 0.47217728 -0.086255695 -344.05697 0 54500 -344.05697 -344.05697 0.17447423 -0.003197335 0.20821112 0.3184089 -344.05697 0 54600 -344.05697 -344.05697 0.03913321 0.045785915 0.062768943 0.0088447714 -344.05697 0 54700 -344.05697 -344.05697 -0.0018738841 -0.0067269639 0.003445979 -0.0023406675 -344.05697 0 54800 -344.05697 -344.05697 -9.6273128e-08 2.6948368e-06 -3.4030787e-06 4.194225e-07 -344.05697 0 54900 -344.05697 -344.05697 4.0385919e-08 -6.8966721e-09 -2.8274447e-08 1.5632887e-07 -344.05697 0 54932 -344.05697 -344.05697 -2.2745081e-09 -1.9099006e-09 5.1845597e-10 -5.4320798e-09 -344.05697 0 Loop time of 1.0268 on 1 procs for 711 steps with 116 atoms 33.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.056705623 -344.056972387 -344.056972387 Force two-norm initial, final = 0.453475 1.16075e-11 Force max component initial, final = 0.383935 6.71908e-12 Final line search alpha, max atom move = 1 6.71908e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75661 | 0.75661 | 0.75661 | 0.0 | 73.69 Neigh | 0.028992 | 0.028992 | 0.028992 | 0.0 | 2.82 Comm | 0.085355 | 0.085355 | 0.085355 | 0.0 | 8.31 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.07 Other | | 0.155 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 54932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54932 -344.05198 -344.05198 43.619156 305.84415 -235.00805 60.021369 -344.05198 0 55000 -344.05227 -344.05227 0.89991247 0.6050809 0.70642828 1.3882282 -344.05227 0 55100 -344.05227 -344.05227 0.064026581 1.7499762 0.20290022 -1.7607967 -344.05227 0 55200 -344.05227 -344.05227 0.08216399 0.018911929 0.20972568 0.017854356 -344.05227 0 55300 -344.05227 -344.05227 -0.037264489 -0.03044912 -0.051509311 -0.029835036 -344.05227 0 55400 -344.05227 -344.05227 -0.037935645 -0.016375742 -0.051810376 -0.045620817 -344.05227 0 55500 -344.05227 -344.05227 -0.033771701 0.071308533 -0.092058437 -0.0805652 -344.05227 0 55600 -344.05227 -344.05227 -0.0041168234 3.3866446e-05 -0.011934886 -0.00044945081 -344.05227 0 55700 -344.05227 -344.05227 -0.0010801031 -0.0008459427 -0.00032334414 -0.0020710224 -344.05227 0 55800 -344.05227 -344.05227 -0.00019815931 -4.9751182e-05 -0.00055035412 5.6273763e-06 -344.05227 0 55900 -344.05227 -344.05227 3.4635e-06 -7.3301076e-06 -5.7178056e-06 2.3438413e-05 -344.05227 0 55940 -344.05227 -344.05227 1.542949e-07 -5.6531719e-07 -2.7382689e-07 1.3020288e-06 -344.05227 0 Loop time of 1.28372 on 1 procs for 1008 steps with 116 atoms 36.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.051975031 -344.052270312 -344.052270312 Force two-norm initial, final = 0.485677 2.13674e-09 Force max component initial, final = 0.378299 1.61051e-09 Final line search alpha, max atom move = 1 1.61051e-09 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99115 | 0.99115 | 0.99115 | 0.0 | 77.21 Neigh | 0.053652 | 0.053652 | 0.053652 | 0.0 | 4.18 Comm | 0.042744 | 0.042744 | 0.042744 | 0.0 | 3.33 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.08 Other | | 0.195 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 55940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55940 -344.02156 -344.02156 255.42705 584.30831 -180.79483 362.76767 -344.02156 0 56000 -344.02339 -344.02339 -0.05170937 -1.8050092 -2.0335128 3.6833939 -344.02339 0 56100 -344.02341 -344.02341 0.34428714 -0.031728593 0.40270026 0.66188976 -344.02341 0 56200 -344.02341 -344.02341 1.61949 1.3434507 1.4732502 2.0417691 -344.02341 0 56300 -344.02342 -344.02342 0.049447743 0.027566855 0.075764812 0.045011563 -344.02342 0 56400 -344.02342 -344.02342 0.038528291 0.031807099 0.055795705 0.027982067 -344.02342 0 56500 -344.02342 -344.02342 0.033062237 0.072657834 0.0077684531 0.018760424 -344.02342 0 56600 -344.02342 -344.02342 0.025711036 0.050117873 0.00418254 0.022832695 -344.02342 0 56700 -344.02342 -344.02342 -0.010574687 0.02026411 -0.03303873 -0.018949441 -344.02342 0 56800 -344.02342 -344.02342 -4.5439453e-05 -4.0012288e-05 -5.6187284e-05 -4.0118787e-05 -344.02342 0 56900 -344.02342 -344.02342 2.2178377e-05 1.9705085e-05 2.1176473e-05 2.5653572e-05 -344.02342 0 56945 -344.02342 -344.02342 5.2666932e-07 6.3581088e-07 5.409107e-07 4.0328639e-07 -344.02342 0 Loop time of 1.2885 on 1 procs for 1005 steps with 116 atoms 36.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.021561483 -344.023415746 -344.023415746 Force two-norm initial, final = 0.894991 1.18543e-09 Force max component initial, final = 0.722748 7.86192e-10 Final line search alpha, max atom move = 1 7.86192e-10 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0584 | 1.0584 | 1.0584 | 0.0 | 82.15 Neigh | 0.031628 | 0.031628 | 0.031628 | 0.0 | 2.45 Comm | 0.018476 | 0.018476 | 0.018476 | 0.0 | 1.43 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.07 Other | | 0.1788 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56945 -343.96017 -343.96017 495.16325 884.64541 -132.62196 733.46629 -343.96017 0 57000 -343.96526 -343.96526 -5.0070253 -7.4600865 -5.2652149 -2.2957744 -343.96526 0 57100 -343.96532 -343.96532 0.69845941 1.4121907 0.25677267 0.42641486 -343.96532 0 57200 -343.96533 -343.96533 4.5912703 1.5578874 6.0675979 6.1483257 -343.96533 0 57300 -343.96533 -343.96533 -0.016817867 0.0016556775 -0.0071486664 -0.044960612 -343.96533 0 57400 -343.96533 -343.96533 -0.0041672489 0.055325475 -0.090066068 0.022238847 -343.96533 0 57500 -343.96533 -343.96533 0.076198381 0.086404747 0.25585174 -0.11366134 -343.96533 0 57600 -343.96533 -343.96533 0.051589182 0.13360334 0.061215937 -0.040051735 -343.96533 0 57700 -343.96533 -343.96533 0.089324142 -0.15397288 0.15775476 0.26419054 -343.96533 0 57773 -343.96533 -343.96533 -0.012466883 -0.035505142 -0.027945037 0.026049529 -343.96533 0 Loop time of 0.991264 on 1 procs for 828 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.960165917 -343.965326636 -343.965326636 Force two-norm initial, final = 1.46008 6.67263e-05 Force max component initial, final = 1.09443 4.39112e-05 Final line search alpha, max atom move = 1 4.39112e-05 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80699 | 0.80699 | 0.80699 | 0.0 | 81.41 Neigh | 0.025458 | 0.025458 | 0.025458 | 0.0 | 2.57 Comm | 0.037139 | 0.037139 | 0.037139 | 0.0 | 3.75 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.08 Other | | 0.1207 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57773 -343.86922 -343.86922 670.93016 1072.1452 -87.745021 1028.3903 -343.86922 0 57800 -343.87789 -343.87789 151.86344 110.25466 116.61852 228.71714 -343.87789 0 57900 -343.87827 -343.87827 8.3345003 -3.2275242 22.182274 6.0487513 -343.87827 0 58000 -343.87829 -343.87829 -0.8996925 -1.2391611 -0.1699115 -1.2900049 -343.87829 0 58100 -343.87829 -343.87829 2.0967154 2.5812732 1.7199434 1.9889295 -343.87829 0 58200 -343.87829 -343.87829 -0.10172469 -0.22047342 0.0029679272 -0.087668573 -343.87829 0 58300 -343.87829 -343.87829 -0.0077480351 -0.014403607 0.0028646422 -0.01170514 -343.87829 0 58306 -343.87829 -343.87829 -0.00092828393 -0.0015145242 -0.001889517 0.0006191894 -343.87829 0 Loop time of 0.644057 on 1 procs for 533 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.869223694 -343.8782908 -343.8782908 Force two-norm initial, final = 1.8827 7.10488e-06 Force max component initial, final = 1.32684 2.34055e-06 Final line search alpha, max atom move = 1 2.34055e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52199 | 0.52199 | 0.52199 | 0.0 | 81.05 Neigh | 0.032643 | 0.032643 | 0.032643 | 0.0 | 5.07 Comm | 0.028178 | 0.028178 | 0.028178 | 0.0 | 4.38 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.08 Other | | 0.06061 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2508 ave 2508 max 2508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 58306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58306 -343.75868 -343.75868 669.59891 939.45244 -73.293714 1142.638 -343.75868 0 58400 -343.76932 -343.76932 -39.057933 -67.812445 -8.4468844 -40.914471 -343.76932 0 58500 -343.7694 -343.7694 -0.3688322 -1.4727876 1.7118835 -1.3455926 -343.7694 0 58600 -343.76941 -343.76941 0.1754933 0.27918056 0.17833516 0.068964174 -343.76941 0 58700 -343.76941 -343.76941 0.013847555 -0.092398565 -0.0058120637 0.13975329 -343.76941 0 58800 -343.76941 -343.76941 3.7947681e-05 -0.00016493126 6.0455286e-05 0.00021831902 -343.76941 0 58900 -343.76941 -343.76941 3.5203763e-08 1.5474925e-07 -2.2533287e-06 2.2041907e-06 -343.76941 0 59000 -343.76941 -343.76941 2.470555e-08 1.3474812e-07 4.6697296e-08 -1.0732877e-07 -343.76941 0 59100 -343.76941 -343.76941 -2.29031e-09 -2.3001768e-11 -2.441358e-09 -4.4065703e-09 -343.76941 0 59136 -343.76941 -343.76941 -7.2839444e-10 -2.0661122e-11 -3.3928684e-09 1.2283462e-09 -343.76941 0 Loop time of 1.26284 on 1 procs for 830 steps with 116 atoms 34.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.758680807 -343.769405892 -343.769405892 Force two-norm initial, final = 1.88205 4.70581e-12 Force max component initial, final = 1.41475 4.2046e-12 Final line search alpha, max atom move = 1 4.2046e-12 Iterations, force evaluations = 830 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86447 | 0.86447 | 0.86447 | 0.0 | 68.45 Neigh | 0.15019 | 0.15019 | 0.15019 | 0.0 | 11.89 Comm | 0.046543 | 0.046543 | 0.046543 | 0.0 | 3.69 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.06 Other | | 0.2007 | | | 15.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 148 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59136 -343.63673 -343.63673 320.36727 144.80014 -105.45427 921.75595 -343.63673 0 59200 -343.644 -343.644 14.17875 35.475699 54.441018 -47.380467 -343.644 0 59300 -343.64408 -343.64408 4.3598752 2.6114463 1.1984805 9.2696987 -343.64408 0 59400 -343.6441 -343.6441 0.53421372 1.2925082 1.3641132 -1.0539802 -343.6441 0 59500 -343.6441 -343.6441 0.0060257789 0.0035721501 0.012365677 0.0021395096 -343.6441 0 59600 -343.6441 -343.6441 -0.00059014826 -0.00028731612 -0.0012401196 -0.00024300901 -343.6441 0 59700 -343.6441 -343.6441 -0.0052928918 -0.0049040612 -0.0051975594 -0.0057770547 -343.6441 0 59764 -343.6441 -343.6441 -0.00019496239 0.00060641338 -0.00087776413 -0.00031353643 -343.6441 0 Loop time of 0.812429 on 1 procs for 628 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.636727722 -343.644100119 -343.644100119 Force two-norm initial, final = 1.21472 1.45209e-06 Force max component initial, final = 1.14185 1.08775e-06 Final line search alpha, max atom move = 1 1.08775e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54237 | 0.54237 | 0.54237 | 0.0 | 66.76 Neigh | 0.069527 | 0.069527 | 0.069527 | 0.0 | 8.56 Comm | 0.042297 | 0.042297 | 0.042297 | 0.0 | 5.21 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.07 Other | | 0.1576 | | | 19.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59764 -343.50153 -343.50153 -105.25249 -779.4013 -152.96519 616.60903 -343.50153 0 59800 -343.50495 -343.50495 -19.377145 -19.132696 -18.528488 -20.47025 -343.50495 0 59900 -343.5051 -343.5051 -4.3248431 -10.561288 -1.8365399 -0.57670189 -343.5051 0 60000 -343.5051 -343.5051 -3.8149789 -4.4287268 -5.7532687 -1.2629413 -343.5051 0 60100 -343.5051 -343.5051 -0.21139685 -0.38087968 -0.068101029 -0.18520985 -343.5051 0 60200 -343.5051 -343.5051 0.0011920601 -0.00037323994 0.001286955 0.0026624654 -343.5051 0 60300 -343.5051 -343.5051 -1.9977188e-06 -2.6327337e-06 -1.517239e-05 1.1811967e-05 -343.5051 0 60360 -343.5051 -343.5051 1.4230969e-06 -1.751924e-06 5.4408002e-06 5.8041454e-07 -343.5051 0 Loop time of 0.758503 on 1 procs for 596 steps with 116 atoms 37.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.501531124 -343.505098484 -343.505098484 Force two-norm initial, final = 1.26643 7.53252e-09 Force max component initial, final = 0.965737 6.73962e-09 Final line search alpha, max atom move = 1 6.73962e-09 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59017 | 0.59017 | 0.59017 | 0.0 | 77.81 Neigh | 0.053556 | 0.053556 | 0.053556 | 0.0 | 7.06 Comm | 0.031827 | 0.031827 | 0.031827 | 0.0 | 4.20 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.07 Other | | 0.08231 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 60360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60360 -343.35657 -343.35657 -209.7404 -1059.0295 -157.61927 587.42761 -343.35657 0 60400 -343.35975 -343.35975 -1.2644008 -16.721704 13.543619 -0.6151169 -343.35975 0 60500 -343.35989 -343.35989 4.166583 12.071105 -4.2910036 4.7196478 -343.35989 0 60600 -343.35989 -343.35989 0.28973699 0.826136 0.31635996 -0.27328498 -343.35989 0 60700 -343.35989 -343.35989 -0.0011923723 -0.059490788 -0.0012089812 0.057122652 -343.35989 0 60800 -343.35989 -343.35989 -0.0006673551 -0.00064475188 -0.00069579422 -0.0006615192 -343.35989 0 60900 -343.35989 -343.35989 -7.713261e-07 4.656571e-06 -9.8156528e-06 2.8451035e-06 -343.35989 0 61000 -343.35989 -343.35989 4.6545542e-08 -2.1175293e-07 1.618183e-07 1.8957126e-07 -343.35989 0 61020 -343.35989 -343.35989 1.1356319e-08 1.3883373e-08 1.2139384e-08 8.0462e-09 -343.35989 0 Loop time of 0.785786 on 1 procs for 660 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.356571645 -343.359891773 -343.359891773 Force two-norm initial, final = 1.5272 3.2738e-11 Force max component initial, final = 1.31206 1.72139e-11 Final line search alpha, max atom move = 1 1.72139e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59113 | 0.59113 | 0.59113 | 0.0 | 75.23 Neigh | 0.04268 | 0.04268 | 0.04268 | 0.0 | 5.43 Comm | 0.042719 | 0.042719 | 0.042719 | 0.0 | 5.44 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.09 Other | | 0.1085 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61020 -343.21564 -343.21564 -55.62458 -809.42221 -115.73074 758.2792 -343.21564 0 61100 -343.22006 -343.22006 -16.218944 -15.674119 -29.173446 -3.8092668 -343.22006 0 61200 -343.22015 -343.22015 -0.2308087 -0.63177531 -0.16087405 0.10022326 -343.22015 0 61300 -343.22015 -343.22015 -0.11792803 -0.04300167 0.013587884 -0.32437031 -343.22015 0 61400 -343.22015 -343.22015 -0.062122858 0.10579614 -0.27997017 -0.012194543 -343.22015 0 61500 -343.22015 -343.22015 0.00059030034 -0.0048260437 0.0052032661 0.0013936786 -343.22015 0 61600 -343.22015 -343.22015 3.4231898e-05 5.6782951e-05 6.2179048e-06 3.9694839e-05 -343.22015 0 61700 -343.22015 -343.22015 6.087892e-07 -4.2961419e-07 1.7061256e-06 5.4985617e-07 -343.22015 0 61800 -343.22015 -343.22015 -2.1749868e-07 -4.110611e-08 -2.9258279e-07 -3.1880713e-07 -343.22015 0 61900 -343.22015 -343.22015 6.7304417e-09 2.7442634e-08 5.6197683e-09 -1.2871077e-08 -343.22015 0 61961 -343.22015 -343.22015 1.3388211e-09 1.4120893e-09 9.6812858e-10 1.6362455e-09 -343.22015 0 Loop time of 1.1753 on 1 procs for 941 steps with 116 atoms 39.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.215641877 -343.220152441 -343.220152441 Force two-norm initial, final = 1.4052 3.36913e-12 Force max component initial, final = 1.00261 2.02566e-12 Final line search alpha, max atom move = 1 2.02566e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0287 | 1.0287 | 1.0287 | 0.0 | 87.52 Neigh | 0.03586 | 0.03586 | 0.03586 | 0.0 | 3.05 Comm | 0.030395 | 0.030395 | 0.030395 | 0.0 | 2.59 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.08 Other | | 0.07924 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8527 ave 8527 max 8527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8527 Ave neighs/atom = 73.5086 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 : 61961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61961 -343.0904 -343.0904 92.197967 -540.45683 -63.875497 880.92623 -343.0904 0 62000 -343.09572 -343.09572 -4.731478 -2.5443648 -1.0347863 -10.615283 -343.09572 0 62100 -343.09592 -343.09592 -20.324334 -28.580795 -21.744988 -10.647217 -343.09592 0 62200 -343.09593 -343.09593 -0.038990638 0.86862614 -0.849785 -0.13581306 -343.09593 0 62300 -343.09593 -343.09593 1.5960428 1.2070554 1.9122857 1.6687874 -343.09593 0 62400 -343.09593 -343.09593 -0.092804913 -0.056602222 -0.021968193 -0.19984432 -343.09593 0 62500 -343.09593 -343.09593 -0.033013086 -0.0050965625 -0.09778808 0.0038453851 -343.09593 0 62600 -343.09593 -343.09593 -0.049946441 -0.10627736 0.079537408 -0.12309937 -343.09593 0 62700 -343.09593 -343.09593 3.9054308e-05 -0.00399719 0.0015373876 0.0025769653 -343.09593 0 62800 -343.09593 -343.09593 -7.1286248e-06 -5.2659912e-06 -5.6630104e-06 -1.0456873e-05 -343.09593 0 62811 -343.09593 -343.09593 -5.0095586e-06 -6.1749297e-06 1.7256514e-05 -2.611026e-05 -343.09593 0 Loop time of 1.16547 on 1 procs for 850 steps with 116 atoms 37.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.090395364 -343.095929022 -343.095929022 Force two-norm initial, final = 1.31537 4.33748e-08 Force max component initial, final = 1.09115 3.23296e-08 Final line search alpha, max atom move = 1 3.23296e-08 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91426 | 0.91426 | 0.91426 | 0.0 | 78.45 Neigh | 0.11053 | 0.11053 | 0.11053 | 0.0 | 9.48 Comm | 0.026993 | 0.026993 | 0.026993 | 0.0 | 2.32 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.013764 | 0.013764 | 0.013764 | 0.0 | 1.18 Other | | 0.09976 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8539 ave 8539 max 8539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8539 Ave neighs/atom = 73.6121 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 : 62811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62811 -342.98878 -342.98878 178.71623 -340.44739 -20.689723 897.28579 -342.98878 0 62900 -342.99424 -342.99424 -7.5719727 -2.5640783 -14.940489 -5.2113511 -342.99424 0 63000 -342.9943 -342.9943 11.279633 16.427698 13.757311 3.6538894 -342.9943 0 63100 -342.99431 -342.99431 1.1582348 2.2257039 -0.36222465 1.611225 -342.99431 0 63200 -342.99431 -342.99431 -1.1465347 -1.6323099 -0.63041826 -1.176876 -342.99431 0 63300 -342.99431 -342.99431 0.0015602768 0.017602027 0.011533093 -0.02445429 -342.99431 0 63400 -342.99431 -342.99431 0.012078356 0.0070566412 -0.035011101 0.064189529 -342.99431 0 63500 -342.99431 -342.99431 -0.0017335848 -0.0019509615 0.0021169787 -0.0053667717 -342.99431 0 63600 -342.99431 -342.99431 5.2531861e-06 3.4219781e-05 5.2315155e-05 -7.0775377e-05 -342.99431 0 63700 -342.99431 -342.99431 1.4858917e-08 2.9546827e-07 -6.498311e-07 3.9893958e-07 -342.99431 0 63790 -342.99431 -342.99431 -1.7847488e-08 -4.5523683e-08 7.3771001e-08 -8.1789782e-08 -342.99431 0 Loop time of 1.38409 on 1 procs for 979 steps with 116 atoms 33.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.988775644 -342.994306091 -342.994306091 Force two-norm initial, final = 1.22488 1.49406e-10 Force max component initial, final = 1.11157 1.013e-10 Final line search alpha, max atom move = 1 1.013e-10 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1041 | 1.1041 | 1.1041 | 0.0 | 79.77 Neigh | 0.086082 | 0.086082 | 0.086082 | 0.0 | 6.22 Comm | 0.02919 | 0.02919 | 0.02919 | 0.0 | 2.11 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.07 Other | | 0.1636 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 63790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63790 -342.91214 -342.91214 198.34812 -218.66568 3.2734374 810.43661 -342.91214 0 63800 -342.91557 -342.91557 21.252008 -2.9661144 22.510236 44.211901 -342.91557 0 63900 -342.91652 -342.91652 4.9839507 7.0574089 3.3965495 4.4978937 -342.91652 0 64000 -342.91656 -342.91656 0.39206877 1.6974666 -0.35852187 -0.16273839 -342.91656 0 64100 -342.91656 -342.91656 0.055292431 0.045511012 0.10419279 0.016173492 -342.91656 0 64200 -342.91656 -342.91656 0.14259271 0.15041529 0.35042357 -0.073060729 -342.91656 0 64300 -342.91656 -342.91656 0.017208362 0.037430198 0.0024510388 0.011743848 -342.91656 0 64400 -342.91656 -342.91656 0.01300335 -0.0060536045 0.0082132541 0.0368504 -342.91656 0 64500 -342.91656 -342.91656 0.00063171678 0.0035141612 0.01230458 -0.013923591 -342.91656 0 64600 -342.91656 -342.91656 3.8519398e-07 1.0372606e-06 8.7399649e-07 -7.5567513e-07 -342.91656 0 64700 -342.91656 -342.91656 -5.7100487e-09 -8.2868476e-09 -6.6243324e-09 -2.2189661e-09 -342.91656 0 64800 -342.91656 -342.91656 -4.5502445e-09 -3.6123552e-09 -5.5328958e-09 -4.5054825e-09 -342.91656 0 64837 -342.91656 -342.91656 1.3855681e-09 7.4775042e-10 6.1654201e-10 2.7924118e-09 -342.91656 0 Loop time of 1.35927 on 1 procs for 1047 steps with 116 atoms 36.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.912142669 -342.916562363 -342.916562363 Force two-norm initial, final = 1.07293 3.81636e-12 Force max component initial, final = 1.00421 3.45961e-12 Final line search alpha, max atom move = 1 3.45961e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0314 | 1.0314 | 1.0314 | 0.0 | 75.88 Neigh | 0.075311 | 0.075311 | 0.075311 | 0.0 | 5.54 Comm | 0.05361 | 0.05361 | 0.05361 | 0.0 | 3.94 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.07 Other | | 0.1977 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64837 -342.85706 -342.85706 187.90375 -126.03983 13.51042 676.24067 -342.85706 0 64900 -342.86001 -342.86001 -4.1778776 -4.9789779 -2.4170707 -5.1375841 -342.86001 0 65000 -342.86006 -342.86006 -3.8564546 -7.6674035 -2.3451661 -1.5567942 -342.86006 0 65100 -342.86007 -342.86007 -0.12624145 -0.14249312 -0.15155625 -0.084674995 -342.86007 0 65200 -342.86007 -342.86007 0.13865712 0.41253672 0.10161691 -0.098182273 -342.86007 0 65300 -342.86007 -342.86007 0.028705209 0.11390107 0.01911047 -0.046895914 -342.86007 0 65400 -342.86007 -342.86007 0.00040289214 -0.0037562097 0.014927085 -0.0099621988 -342.86007 0 65440 -342.86007 -342.86007 -0.00090744595 0.0011505115 -0.0012981969 -0.0025746524 -342.86007 0 Loop time of 0.79576 on 1 procs for 603 steps with 116 atoms 36.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.857064282 -342.860071074 -342.860071074 Force two-norm initial, final = 0.880073 4.89536e-06 Force max component initial, final = 0.83813 3.19077e-06 Final line search alpha, max atom move = 1 3.19077e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57798 | 0.57798 | 0.57798 | 0.0 | 72.63 Neigh | 0.040624 | 0.040624 | 0.040624 | 0.0 | 5.11 Comm | 0.094107 | 0.094107 | 0.094107 | 0.0 | 11.83 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.07 Other | | 0.0824 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65440 -342.81937 -342.81937 171.0559 -47.992758 21.230518 539.92994 -342.81937 0 65500 -342.82121 -342.82121 -3.3529442 1.7501053 -8.3751812 -3.4337566 -342.82121 0 65600 -342.82126 -342.82126 -3.4402511 -4.9241968 -4.7747444 -0.62181218 -342.82126 0 65700 -342.82126 -342.82126 -0.18579551 0.12519554 -0.61178211 -0.070799966 -342.82126 0 65800 -342.82126 -342.82126 0.054836834 0.041275894 0.053837189 0.06939742 -342.82126 0 65900 -342.82126 -342.82126 -0.012457778 -0.03363203 -0.038248369 0.034507066 -342.82126 0 66000 -342.82126 -342.82126 -0.00283321 -0.016790911 0.0053548792 0.0029364022 -342.82126 0 66100 -342.82126 -342.82126 -0.0014017405 -0.012780847 0.0077434832 0.0008321425 -342.82126 0 66177 -342.82126 -342.82126 0.0031837774 0.0025949144 0.0014828923 0.0054735254 -342.82126 0 Loop time of 0.877578 on 1 procs for 737 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.819369878 -342.821262365 -342.821262365 Force two-norm initial, final = 0.694357 7.78469e-06 Force max component initial, final = 0.669333 6.78514e-06 Final line search alpha, max atom move = 1 6.78514e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69782 | 0.69782 | 0.69782 | 0.0 | 79.52 Neigh | 0.048509 | 0.048509 | 0.048509 | 0.0 | 5.53 Comm | 0.028134 | 0.028134 | 0.028134 | 0.0 | 3.21 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.08 Other | | 0.1023 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 116 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66177 -342.79581 -342.79581 138.89618 2.3049856 23.396934 390.98662 -342.79581 0 66200 -342.79671 -342.79671 -83.134824 -117.06633 -135.99665 3.6585126 -342.79671 0 66300 -342.79681 -342.79681 2.7740612 3.3000693 1.9843579 3.0377564 -342.79681 0 66400 -342.79682 -342.79682 0.5993752 0.83866251 0.72556615 0.23389695 -342.79682 0 66500 -342.79682 -342.79682 0.051183931 -0.099893679 0.47105659 -0.21761112 -342.79682 0 66600 -342.79682 -342.79682 -0.03786527 -0.072767801 0.0093966668 -0.050224675 -342.79682 0 66686 -342.79682 -342.79682 -0.016842025 -0.0055444452 -0.023325311 -0.021656318 -342.79682 0 Loop time of 0.566243 on 1 procs for 509 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.795807271 -342.79682432 -342.79682432 Force two-norm initial, final = 0.501865 4.81964e-05 Force max component initial, final = 0.484785 2.89251e-05 Final line search alpha, max atom move = 1 2.89251e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38743 | 0.38743 | 0.38743 | 0.0 | 68.42 Neigh | 0.066738 | 0.066738 | 0.066738 | 0.0 | 11.79 Comm | 0.011006 | 0.011006 | 0.011006 | 0.0 | 1.94 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.013098 | 0.013098 | 0.013098 | 0.0 | 2.31 Other | | 0.08789 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 66686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66686 -342.78411 -342.78411 81.494743 13.88464 15.829089 214.7705 -342.78411 0 66700 -342.78441 -342.78441 47.827281 24.623679 20.64671 98.211455 -342.78441 0 66800 -342.78447 -342.78447 6.0982355 7.6072723 0.8838534 9.8035809 -342.78447 0 66900 -342.78447 -342.78447 -2.4386001 -3.5474749 -2.3124892 -1.4558361 -342.78447 0 67000 -342.78447 -342.78447 0.20959575 0.027299492 0.25014667 0.3513411 -342.78447 0 67100 -342.78447 -342.78447 -0.0035262861 -0.027999681 0.018271327 -0.00085050494 -342.78447 0 67200 -342.78447 -342.78447 -0.00027741226 -0.00037377263 -0.00030660674 -0.00015185741 -342.78447 0 67300 -342.78447 -342.78447 -0.0005582376 -0.00060970436 -0.00068659813 -0.00037841031 -342.78447 0 67400 -342.78447 -342.78447 -2.0652037e-05 -3.2531085e-05 -5.0559788e-05 2.1134763e-05 -342.78447 0 67500 -342.78447 -342.78447 -2.8895782e-13 -1.1627599e-08 -2.3682465e-09 1.3994978e-08 -342.78447 0 67600 -342.78447 -342.78447 -5.1113047e-09 -5.0462867e-09 -4.9991665e-09 -5.288461e-09 -342.78447 0 67617 -342.78447 -342.78447 -3.9725634e-09 -3.1409778e-09 -2.4092578e-09 -6.3674544e-09 -342.78447 0 Loop time of 0.990566 on 1 procs for 931 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.784105179 -342.784472456 -342.784472456 Force two-norm initial, final = 0.278079 9.81099e-12 Force max component initial, final = 0.266335 7.89627e-12 Final line search alpha, max atom move = 1 7.89627e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80113 | 0.80113 | 0.80113 | 0.0 | 80.88 Neigh | 0.018718 | 0.018718 | 0.018718 | 0.0 | 1.89 Comm | 0.017083 | 0.017083 | 0.017083 | 0.0 | 1.72 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.09 Other | | 0.1525 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 68 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67617 -342.78321 -342.78321 8.1400878 1.5417597 1.595513 21.282991 -342.78321 0 67700 -342.78329 -342.78329 3.0055144 2.1883825 4.211895 2.6162658 -342.78329 0 67800 -342.78329 -342.78329 -0.20357947 -0.19861548 -0.23617662 -0.17594631 -342.78329 0 67900 -342.78329 -342.78329 0.13031079 0.076686968 0.10240101 0.21184439 -342.78329 0 68000 -342.78329 -342.78329 0.022592694 0.24841638 -0.020098329 -0.16053997 -342.78329 0 68100 -342.78329 -342.78329 -0.010172824 -0.0145057 -0.0088969605 -0.0071158118 -342.78329 0 68200 -342.78329 -342.78329 -0.0021632054 -0.0017712918 -0.0027781568 -0.0019401676 -342.78329 0 68278 -342.78329 -342.78329 -0.002837074 -0.00017512488 -0.0058662927 -0.0024698044 -342.78329 0 Loop time of 0.683464 on 1 procs for 661 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.783213263 -342.783292119 -342.783292119 Force two-norm initial, final = 0.0436182 1.16575e-05 Force max component initial, final = 0.0263951 7.27543e-06 Final line search alpha, max atom move = 1 7.27543e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59825 | 0.59825 | 0.59825 | 0.0 | 87.53 Neigh | 0.013401 | 0.013401 | 0.013401 | 0.0 | 1.96 Comm | 0.012983 | 0.012983 | 0.012983 | 0.0 | 1.90 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.10 Other | | 0.058 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 68278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68278 -342.79296 -342.79296 -65.284032 -12.892597 -13.167093 -169.7924 -342.79296 0 68300 -342.79319 -342.79319 27.779595 35.328871 32.523309 15.486605 -342.79319 0 68400 -342.79322 -342.79322 -1.2765979 -1.1075615 0.82570566 -3.547938 -342.79322 0 68500 -342.79322 -342.79322 -0.30661183 -2.3437284 0.051850274 1.3720426 -342.79322 0 68600 -342.79322 -342.79322 -0.086637651 0.093869365 -0.5132289 0.15944658 -342.79322 0 68700 -342.79322 -342.79322 0.00026626636 0.00047705731 0.00053229237 -0.00021055059 -342.79322 0 68800 -342.79322 -342.79322 1.2161159e-07 3.1266867e-06 -3.3466768e-06 5.8482483e-07 -342.79322 0 68811 -342.79322 -342.79322 -1.8117718e-08 -2.465309e-07 -9.6350088e-08 2.8852784e-07 -342.79322 0 Loop time of 0.631075 on 1 procs for 533 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.792958784 -342.793222286 -342.793222286 Force two-norm initial, final = 0.220828 1.16447e-09 Force max component initial, final = 0.210578 3.57832e-10 Final line search alpha, max atom move = 1 3.57832e-10 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51956 | 0.51956 | 0.51956 | 0.0 | 82.33 Neigh | 0.020235 | 0.020235 | 0.020235 | 0.0 | 3.21 Comm | 0.01056 | 0.01056 | 0.01056 | 0.0 | 1.67 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.07 Other | | 0.08015 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 80 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68811 -342.81412 -342.81412 -122.2265 -6.5780578 -21.776488 -338.32495 -342.81412 0 68900 -342.81492 -342.81492 -4.7747865 -3.2570676 -1.489141 -9.578151 -342.81492 0 69000 -342.81493 -342.81493 0.42304512 0.78640287 0.52770627 -0.044973766 -342.81493 0 69100 -342.81494 -342.81494 -0.14287991 -0.19275566 -0.081443354 -0.1544407 -342.81494 0 69200 -342.81494 -342.81494 -0.17332987 0.16777201 -0.20282105 -0.48494057 -342.81494 0 69300 -342.81494 -342.81494 -0.094004328 -0.036883532 -0.096746915 -0.14838254 -342.81494 0 69400 -342.81494 -342.81494 -0.037942939 -0.0362894 -0.027166789 -0.05037263 -342.81494 0 69500 -342.81494 -342.81494 -0.056461897 -0.040145247 -0.037021455 -0.092218988 -342.81494 0 69600 -342.81494 -342.81494 -0.003249408 -0.0083880523 -0.010975462 0.0096152905 -342.81494 0 69639 -342.81494 -342.81494 -0.0006086986 -0.00060379882 -0.0005810154 -0.00064128157 -342.81494 0 Loop time of 0.96038 on 1 procs for 828 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.814115092 -342.814936099 -342.814936099 Force two-norm initial, final = 0.434437 1.4576e-06 Force max component initial, final = 0.419563 7.95263e-07 Final line search alpha, max atom move = 1 7.95263e-07 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73561 | 0.73561 | 0.73561 | 0.0 | 76.60 Neigh | 0.039984 | 0.039984 | 0.039984 | 0.0 | 4.16 Comm | 0.016356 | 0.016356 | 0.016356 | 0.0 | 1.70 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.09 Other | | 0.1674 | | | 17.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69639 -342.84883 -342.84883 -151.54112 38.639629 -20.352983 -472.91001 -342.84883 0 69700 -342.85038 -342.85038 2.4863049 6.8852363 4.6246738 -4.0509954 -342.85038 0 69800 -342.85042 -342.85042 -0.50677995 -0.50672668 -0.80877009 -0.20484308 -342.85042 0 69900 -342.85042 -342.85042 0.15612793 0.74339875 -0.12062097 -0.15439399 -342.85042 0 70000 -342.85042 -342.85042 0.014039173 -0.098220794 0.046967883 0.093370431 -342.85042 0 70100 -342.85042 -342.85042 -0.083533834 -0.071166052 -0.084739606 -0.094695846 -342.85042 0 70200 -342.85042 -342.85042 -0.013998299 0.0050267933 -0.035570819 -0.011450872 -342.85042 0 70253 -342.85042 -342.85042 0.080741522 0.093328494 0.061779811 0.08711626 -342.85042 0 Loop time of 0.645255 on 1 procs for 614 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.848833862 -342.850422663 -342.850422663 Force two-norm initial, final = 0.607641 0.000188085 Force max component initial, final = 0.586383 0.000115696 Final line search alpha, max atom move = 1 0.000115696 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47139 | 0.47139 | 0.47139 | 0.0 | 73.06 Neigh | 0.048357 | 0.048357 | 0.048357 | 0.0 | 7.49 Comm | 0.027411 | 0.027411 | 0.027411 | 0.0 | 4.25 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.09 Other | | 0.09741 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 70253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70253 -342.90031 -342.90031 -162.11828 113.90184 -12.650222 -587.60645 -342.90031 0 70300 -342.90272 -342.90272 -13.753214 -29.580135 -42.384389 30.704881 -342.90272 0 70400 -342.90283 -342.90283 6.8335411 -7.1724788 18.005875 9.667227 -342.90283 0 70500 -342.90284 -342.90284 0.19875653 -3.6701163 6.4848431 -2.2184571 -342.90284 0 70600 -342.90285 -342.90285 -0.029939706 0.035896305 -0.021572349 -0.10414307 -342.90285 0 70700 -342.90285 -342.90285 0.0011812131 0.00094690501 0.0011958554 0.0014008788 -342.90285 0 70800 -342.90285 -342.90285 4.0157599e-07 2.7575441e-07 6.5672918e-07 2.7224439e-07 -342.90285 0 70900 -342.90285 -342.90285 1.1776906e-09 -2.6614772e-09 7.6437347e-09 -1.4491856e-09 -342.90285 0 71000 -342.90285 -342.90285 1.1389123e-09 9.3664706e-09 -2.7848179e-08 2.1898445e-08 -342.90285 0 71081 -342.90285 -342.90285 -5.2393614e-10 -1.951101e-10 -8.8024897e-10 -4.9644936e-10 -342.90285 0 Loop time of 0.964931 on 1 procs for 828 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.900306164 -342.902847495 -342.902847495 Force two-norm initial, final = 0.765293 2.26872e-12 Force max component initial, final = 0.728467 1.09108e-12 Final line search alpha, max atom move = 1 1.09108e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70434 | 0.70434 | 0.70434 | 0.0 | 72.99 Neigh | 0.049683 | 0.049683 | 0.049683 | 0.0 | 5.15 Comm | 0.056979 | 0.056979 | 0.056979 | 0.0 | 5.90 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.09 Other | | 0.1529 | | | 15.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71081 -342.97202 -342.97202 -166.44228 202.69808 -3.3670787 -698.65785 -342.97202 0 71100 -342.97535 -342.97535 5.7681102 47.92556 -179.1585 148.53727 -342.97535 0 71200 -342.97574 -342.97574 8.8524676 -10.487508 19.526243 17.518668 -342.97574 0 71300 -342.97578 -342.97578 -0.063062582 0.11805382 -0.51660293 0.20936136 -342.97578 0 71400 -342.97578 -342.97578 -0.81548764 -0.53127131 -0.93929718 -0.97589441 -342.97578 0 71500 -342.97578 -342.97578 0.073539149 0.038326922 0.054733462 0.12755706 -342.97578 0 71600 -342.97578 -342.97578 -0.00097111281 0.016999956 0.011347456 -0.031260751 -342.97578 0 71700 -342.97578 -342.97578 -0.003677451 -0.0084747022 -0.0096549161 0.0070972653 -342.97578 0 71800 -342.97578 -342.97578 4.9670297e-05 0.00013524317 0.00013251392 -0.00011874619 -342.97578 0 71878 -342.97578 -342.97578 2.4699129e-09 -3.0765478e-08 4.6185375e-08 -8.0101584e-09 -342.97578 0 Loop time of 1.0192 on 1 procs for 797 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.972017078 -342.975779447 -342.975779447 Force two-norm initial, final = 0.928951 6.62212e-10 Force max component initial, final = 0.865956 1.29825e-10 Final line search alpha, max atom move = 1 1.29825e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81083 | 0.81083 | 0.81083 | 0.0 | 79.55 Neigh | 0.075738 | 0.075738 | 0.075738 | 0.0 | 7.43 Comm | 0.017572 | 0.017572 | 0.017572 | 0.0 | 1.72 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.09 Other | | 0.114 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 71878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71878 -343.06734 -343.06734 -154.66291 311.38243 12.493099 -787.86425 -343.06734 0 71900 -343.07176 -343.07176 -16.169226 -78.257735 15.40044 14.349616 -343.07176 0 72000 -343.07226 -343.07226 -1.9084985 -3.4731005 -2.6507476 0.39835273 -343.07226 0 72100 -343.07226 -343.07226 -0.71655711 -0.89664213 -1.315537 0.062507786 -343.07226 0 72200 -343.07227 -343.07227 -0.18232479 -0.16749518 -0.16273406 -0.21674514 -343.07227 0 72300 -343.07227 -343.07227 -0.033294326 0.0049923556 -0.15976127 0.05488594 -343.07227 0 72400 -343.07227 -343.07227 4.0390997e-05 5.6705857e-05 1.8785441e-05 4.5681692e-05 -343.07227 0 72500 -343.07227 -343.07227 4.528751e-07 1.5150452e-05 -1.8935259e-05 5.1434317e-06 -343.07227 0 72600 -343.07227 -343.07227 -1.7394205e-09 4.0633307e-08 3.1931122e-08 -7.778269e-08 -343.07227 0 72699 -343.07227 -343.07227 1.6731184e-09 7.9495835e-09 -4.988023e-10 -2.431426e-09 -343.07227 0 Loop time of 1.01285 on 1 procs for 821 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.067339638 -343.072265437 -343.072265437 Force two-norm initial, final = 1.08019 1.09621e-11 Force max component initial, final = 0.976291 9.84564e-12 Final line search alpha, max atom move = 1 9.84564e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7604 | 0.7604 | 0.7604 | 0.0 | 75.08 Neigh | 0.077624 | 0.077624 | 0.077624 | 0.0 | 7.66 Comm | 0.039671 | 0.039671 | 0.039671 | 0.0 | 3.92 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.09 Other | | 0.1341 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72699 -343.18692 -343.18692 -94.404673 474.29118 46.500775 -804.00597 -343.18692 0 72700 -343.18743 -343.18743 196.56822 301.84927 136.79348 151.06192 -343.18743 0 72800 -343.19206 -343.19206 -25.384524 7.883079 -40.961995 -43.074657 -343.19206 0 72900 -343.19214 -343.19214 1.959382 1.8423598 1.9912943 2.0444919 -343.19214 0 73000 -343.19216 -343.19216 -0.20150167 0.61586388 -0.96517842 -0.25519047 -343.19216 0 73096 -343.19216 -343.19216 0.010848112 0.010763077 0.01313184 0.0086494195 -343.19216 0 Loop time of 0.490003 on 1 procs for 397 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.186916347 -343.192160584 -343.192160584 Force two-norm initial, final = 1.18707 2.69409e-05 Force max component initial, final = 0.996057 1.6268e-05 Final line search alpha, max atom move = 1 1.6268e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33343 | 0.33343 | 0.33343 | 0.0 | 68.05 Neigh | 0.12371 | 0.12371 | 0.12371 | 0.0 | 25.25 Comm | 0.0095897 | 0.0095897 | 0.0095897 | 0.0 | 1.96 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.08 Other | | 0.02281 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 126 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73096 -343.32507 -343.32507 33.994473 726.65067 96.193317 -720.86057 -343.32507 0 73100 -343.32623 -343.32623 -431.00645 -816.7087 177.3738 -653.68446 -343.32623 0 73200 -343.32956 -343.32956 0.450843 4.5181789 -19.310267 16.144617 -343.32956 0 73300 -343.32958 -343.32958 -0.025077281 -4.3880782 6.4503709 -2.1375245 -343.32958 0 73400 -343.32958 -343.32958 -0.16552234 -0.18440172 -0.17806511 -0.13410019 -343.32958 0 73500 -343.32958 -343.32958 0.0014561243 0.0032989864 -0.0014599941 0.0025293805 -343.32958 0 73600 -343.32958 -343.32958 0.0029798328 0.0017381383 0.0036282314 0.0035731286 -343.32958 0 73625 -343.32958 -343.32958 -0.00053894497 -0.00011860081 -0.00039559987 -0.0011026342 -343.32958 0 Loop time of 0.542472 on 1 procs for 529 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.325073674 -343.329582533 -343.329582533 Force two-norm initial, final = 1.29541 1.49732e-06 Force max component initial, final = 0.900074 1.3665e-06 Final line search alpha, max atom move = 1 1.3665e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40572 | 0.40572 | 0.40572 | 0.0 | 74.79 Neigh | 0.057259 | 0.057259 | 0.057259 | 0.0 | 10.56 Comm | 0.010344 | 0.010344 | 0.010344 | 0.0 | 1.91 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.08 Other | | 0.06863 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 73625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73625 -343.47161 -343.47161 187.66503 1001.8743 142.62645 -581.50562 -343.47161 0 73700 -343.47498 -343.47498 -22.170812 12.687995 -33.612444 -45.587988 -343.47498 0 73800 -343.47505 -343.47505 -5.4888782 -3.4097804 -8.1252619 -4.9315922 -343.47505 0 73900 -343.47505 -343.47505 -0.5330438 -0.52277035 -0.7554418 -0.32091925 -343.47505 0 74000 -343.47505 -343.47505 -0.27296609 -0.2335763 -0.13391669 -0.45140528 -343.47505 0 74100 -343.47505 -343.47505 -0.17050592 -0.19204667 -0.28757966 -0.031891423 -343.47505 0 74200 -343.47505 -343.47505 -0.0070361987 -0.014622226 0.053671468 -0.060157838 -343.47505 0 74300 -343.47505 -343.47505 -0.0022462956 0.0041169052 -0.00097900524 -0.0098767868 -343.47505 0 74400 -343.47505 -343.47505 -8.6942528e-07 5.6420852e-06 1.0301412e-05 -1.8551773e-05 -343.47505 0 74500 -343.47505 -343.47505 1.2458128e-08 1.0594615e-08 1.3376906e-08 1.3402862e-08 -343.47505 0 74562 -343.47505 -343.47505 -1.5674997e-10 -1.2701497e-09 -1.1810579e-10 9.1800561e-10 -343.47505 0 Loop time of 0.869483 on 1 procs for 937 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.471607581 -343.475054448 -343.475054448 Force two-norm initial, final = 1.45865 3.03249e-12 Force max component initial, final = 1.24096 1.572e-12 Final line search alpha, max atom move = 1 1.572e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71534 | 0.71534 | 0.71534 | 0.0 | 82.27 Neigh | 0.034248 | 0.034248 | 0.034248 | 0.0 | 3.94 Comm | 0.022473 | 0.022473 | 0.022473 | 0.0 | 2.58 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.09 Other | | 0.09645 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 74562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74562 -343.61398 -343.61398 147.18704 873.88945 142.18893 -574.51726 -343.61398 0 74600 -343.61716 -343.61716 3.3798874 3.9800147 -4.7343828 10.89403 -343.61716 0 74700 -343.61738 -343.61738 -21.778451 -21.251965 -39.341346 -4.7420433 -343.61738 0 74800 -343.6174 -343.6174 0.18233911 -0.17521767 2.3251138 -1.6028788 -343.6174 0 74900 -343.6174 -343.6174 0.034287268 -0.31934892 0.39328148 0.028929242 -343.6174 0 75000 -343.6174 -343.6174 -0.0043471976 -0.0011754024 0.010549759 -0.022415949 -343.6174 0 75100 -343.6174 -343.6174 0.0014609247 0.0044963294 -0.025787725 0.02567417 -343.6174 0 75200 -343.6174 -343.6174 0.005917529 0.0042360168 0.012883766 0.00063280425 -343.6174 0 75300 -343.6174 -343.6174 7.7675023e-05 0.0025230662 0.0009326134 -0.0032226546 -343.6174 0 75400 -343.6174 -343.6174 -5.7095268e-08 4.0331733e-08 1.4832056e-07 -3.599381e-07 -343.6174 0 75500 -343.6174 -343.6174 -6.7934576e-08 -7.3111403e-08 -5.3274843e-08 -7.7417482e-08 -343.6174 0 75576 -343.6174 -343.6174 -6.0902861e-10 -2.0006833e-10 -1.1971336e-10 -1.5073041e-09 -343.6174 0 Loop time of 0.997882 on 1 procs for 1014 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.613982354 -343.61739571 -343.61739571 Force two-norm initial, final = 1.32178 2.36422e-12 Force max component initial, final = 1.0826 1.8686e-12 Final line search alpha, max atom move = 1 1.8686e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68004 | 0.68004 | 0.68004 | 0.0 | 68.15 Neigh | 0.1752 | 0.1752 | 0.1752 | 0.0 | 17.56 Comm | 0.035792 | 0.035792 | 0.035792 | 0.0 | 3.59 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.09 Other | | 0.1058 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 75576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75576 -343.74186 -343.74186 -246.65584 19.703597 85.289451 -844.96057 -343.74186 0 75600 -343.74824 -343.74824 -120.43676 -96.7023 -139.37667 -125.2313 -343.74824 0 75700 -343.7489 -343.7489 -10.159966 -19.428904 -0.85979255 -10.1912 -343.7489 0 75800 -343.74892 -343.74892 -7.4538435 -13.068505 -5.5158746 -3.7771512 -343.74892 0 75900 -343.74893 -343.74893 -1.2570639 -1.6377283 -0.61282887 -1.5206347 -343.74893 0 76000 -343.74893 -343.74893 -1.4403782 -1.2308812 -1.5065313 -1.583722 -343.74893 0 76100 -343.74893 -343.74893 0.072234671 0.094868565 0.065598082 0.056237366 -343.74893 0 76200 -343.74893 -343.74893 0.18767617 0.051681627 0.26357678 0.24777009 -343.74893 0 76300 -343.74893 -343.74893 -0.63307666 -0.39783983 -0.94406231 -0.55732784 -343.74893 0 76400 -343.74893 -343.74893 0.11729897 0.12427849 0.18311927 0.044499142 -343.74893 0 76500 -343.74893 -343.74893 0.03790275 0.04219902 0.020036118 0.051473111 -343.74893 0 76538 -343.74893 -343.74893 -0.0062886734 -0.0023718089 0.021025217 -0.037519429 -343.74893 0 Loop time of 0.939549 on 1 procs for 962 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.741857171 -343.748928099 -343.748928099 Force two-norm initial, final = 1.09496 5.82522e-05 Force max component initial, final = 1.04691 4.65019e-05 Final line search alpha, max atom move = 1 4.65019e-05 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64213 | 0.64213 | 0.64213 | 0.0 | 68.34 Neigh | 0.11597 | 0.11597 | 0.11597 | 0.0 | 12.34 Comm | 0.033062 | 0.033062 | 0.033062 | 0.0 | 3.52 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.09 Other | | 0.1474 | | | 15.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 76538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76538 -343.85599 -343.85599 -637.93112 -859.41197 46.531396 -1100.9128 -343.85599 0 76600 -343.86696 -343.86696 -27.785403 -38.479716 -2.7699752 -42.106519 -343.86696 0 76700 -343.8674 -343.8674 15.770052 0.16293563 30.683482 16.463739 -343.8674 0 76800 -343.86743 -343.86743 -1.3955546 -1.2977057 -3.2152282 0.3262702 -343.86743 0 76900 -343.86743 -343.86743 -0.1385429 0.85038212 -1.9442975 0.67828671 -343.86743 0 77000 -343.86743 -343.86743 0.12946193 -0.025707355 0.16553977 0.24855336 -343.86743 0 77100 -343.86743 -343.86743 0.058026371 0.094163817 0.015039737 0.064875557 -343.86743 0 77200 -343.86743 -343.86743 0.015500993 0.0031578605 0.021452408 0.021892711 -343.86743 0 77300 -343.86743 -343.86743 -0.00087161136 -0.00080965152 -0.0009402302 -0.00086495236 -343.86743 0 77380 -343.86743 -343.86743 1.4199773e-07 7.9393561e-06 7.4604711e-06 -1.4973834e-05 -343.86743 0 Loop time of 1.02353 on 1 procs for 842 steps with 116 atoms 38.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.855991429 -343.867429992 -343.867429992 Force two-norm initial, final = 1.77305 2.2993e-08 Force max component initial, final = 1.36376 1.85478e-08 Final line search alpha, max atom move = 1 1.85478e-08 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6926 | 0.6926 | 0.6926 | 0.0 | 67.67 Neigh | 0.058573 | 0.058573 | 0.058573 | 0.0 | 5.72 Comm | 0.081279 | 0.081279 | 0.081279 | 0.0 | 7.94 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.08 Other | | 0.1902 | | | 18.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 136 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77380 -343.95726 -343.95726 -688.00768 -1076.7562 69.307381 -1056.5742 -343.95726 0 77400 -343.96715 -343.96715 -33.398103 -49.090783 -73.519951 22.416424 -343.96715 0 77500 -343.96829 -343.96829 -3.7840628 -2.357383 -4.6305848 -4.3642205 -343.96829 0 77600 -343.96836 -343.96836 -4.4642634 -7.4661064 6.5447754 -12.471459 -343.96836 0 77700 -343.96837 -343.96837 0.10939392 0.12841032 0.058489882 0.14128155 -343.96837 0 77800 -343.96837 -343.96837 0.017371747 -0.052515927 0.086256271 0.018374897 -343.96837 0 77900 -343.96837 -343.96837 0.0046567686 -0.033102538 0.023251154 0.023821689 -343.96837 0 77957 -343.96837 -343.96837 -0.011111107 -0.033825339 0.010927672 -0.010435654 -343.96837 0 Loop time of 0.690961 on 1 procs for 577 steps with 116 atoms 42.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.957256307 -343.968367127 -343.968367127 Force two-norm initial, final = 1.90704 4.64983e-05 Force max component initial, final = 1.33311 4.18811e-05 Final line search alpha, max atom move = 1 4.18811e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45491 | 0.45491 | 0.45491 | 0.0 | 65.84 Neigh | 0.1126 | 0.1126 | 0.1126 | 0.0 | 16.30 Comm | 0.024781 | 0.024781 | 0.024781 | 0.0 | 3.59 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.08 Other | | 0.09799 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 152 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77957 -344.03474 -344.03474 -536.3287 -912.00626 120.97239 -817.95222 -344.03474 0 78000 -344.0417 -344.0417 -7.5032304 8.6912983 -29.716271 -1.4847187 -344.0417 0 78100 -344.04202 -344.04202 3.9856421 4.4154481 2.6375039 4.9039743 -344.04202 0 78200 -344.04204 -344.04204 -1.2866178 -1.0389651 -1.6683784 -1.1525101 -344.04204 0 78300 -344.04204 -344.04204 0.46049672 0.10911244 0.88098616 0.39139156 -344.04204 0 78400 -344.04204 -344.04204 0.00078767474 0.023000551 -0.013917954 -0.0067195729 -344.04204 0 78500 -344.04204 -344.04204 0.0023399663 0.025366624 -0.037510813 0.019164088 -344.04204 0 78600 -344.04204 -344.04204 0.005358964 0.0056146971 -0.0019299251 0.01239212 -344.04204 0 78684 -344.04204 -344.04204 0.0033117624 0.012495046 -0.0046133174 0.0020535581 -344.04204 0 Loop time of 0.643615 on 1 procs for 727 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.034739629 -344.04203609 -344.04203609 Force two-norm initial, final = 1.5523 1.67343e-05 Force max component initial, final = 1.12849 1.54634e-05 Final line search alpha, max atom move = 1 1.54634e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47272 | 0.47272 | 0.47272 | 0.0 | 73.45 Neigh | 0.039329 | 0.039329 | 0.039329 | 0.0 | 6.11 Comm | 0.092406 | 0.092406 | 0.092406 | 0.0 | 14.36 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.10 Other | | 0.0384 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 78684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78684 -344.08032 -344.08032 -337.26143 -672.21161 175.49521 -515.06788 -344.08032 0 78700 -344.08297 -344.08297 -160.1227 20.632089 -285.48157 -215.51861 -344.08297 0 78800 -344.08377 -344.08377 0.052629982 3.6960694 -1.9376606 -1.6005189 -344.08377 0 78900 -344.08379 -344.08379 -4.2478286 -0.88090029 -6.7274876 -5.1350979 -344.08379 0 79000 -344.0838 -344.0838 1.4968558 3.0557129 -0.93092912 2.3657836 -344.0838 0 79100 -344.0838 -344.0838 -0.018682862 -0.022754688 -0.0085800695 -0.024713829 -344.0838 0 79127 -344.0838 -344.0838 0.019695353 0.036400253 0.015122908 0.0075628976 -344.0838 0 Loop time of 0.450849 on 1 procs for 443 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.080321567 -344.083798639 -344.083798639 Force two-norm initial, final = 1.08796 9.11082e-05 Force max component initial, final = 0.831401 4.50314e-05 Final line search alpha, max atom move = 1 4.50314e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33388 | 0.33388 | 0.33388 | 0.0 | 74.06 Neigh | 0.048386 | 0.048386 | 0.048386 | 0.0 | 10.73 Comm | 0.018081 | 0.018081 | 0.018081 | 0.0 | 4.01 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.07 Other | | 0.05008 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 79127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79127 -344.09439 -344.09439 -86.610421 -384.31224 251.75947 -127.27849 -344.09439 0 79200 -344.09541 -344.09541 -13.482496 -9.1717481 -12.718874 -18.556866 -344.09541 0 79300 -344.09543 -344.09543 9.4644997 6.1651357 -2.2239436 24.452307 -344.09543 0 79400 -344.09544 -344.09544 -2.8970783 -6.9116511 2.0774971 -3.8570809 -344.09544 0 79500 -344.09544 -344.09544 0.38991723 -0.36176845 1.0358551 0.49566503 -344.09544 0 79600 -344.09544 -344.09544 0.072944501 0.076708451 0.015255919 0.12686913 -344.09544 0 79700 -344.09544 -344.09544 0.15255424 0.32351583 0.16471045 -0.030563547 -344.09544 0 79800 -344.09544 -344.09544 0.19783232 0.16649191 0.044034248 0.3829708 -344.09544 0 79883 -344.09544 -344.09544 0.026103124 0.022948232 0.022965265 0.032395876 -344.09544 0 Loop time of 0.898982 on 1 procs for 756 steps with 116 atoms 39.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.09439485 -344.095442958 -344.095442958 Force two-norm initial, final = 0.597939 6.86993e-05 Force max component initial, final = 0.475188 4.00558e-05 Final line search alpha, max atom move = 1 4.00558e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.739 | 0.739 | 0.739 | 0.0 | 82.20 Neigh | 0.090404 | 0.090404 | 0.090404 | 0.0 | 10.06 Comm | 0.014301 | 0.014301 | 0.014301 | 0.0 | 1.59 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.07 Other | | 0.05449 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 79883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79883 -344.08252 -344.08252 119.2494 47.897056 122.22051 187.63064 -344.08252 0 79900 -344.08283 -344.08283 6.3617747 7.5158665 5.1957919 6.3736657 -344.08283 0 79956 -344.08287 -344.08287 -3.4089364 -1.8105464 -4.7254965 -3.6907661 -344.08287 0 Loop time of 0.112658 on 1 procs for 73 steps with 116 atoms 39.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -344.082522424 -344.082865746 -344.082865746 Force two-norm initial, final = 0.291446 0.00823394 Force max component initial, final = 0.231981 0.00584274 Final line search alpha, max atom move = 0.00012207 7.13225e-07 Iterations, force evaluations = 73 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084996 | 0.084996 | 0.084996 | 0.0 | 75.45 Neigh | 0.021115 | 0.021115 | 0.021115 | 0.0 | 18.74 Comm | 0.0021009 | 0.0021009 | 0.0021009 | 0.0 | 1.86 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.01 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.07 Other | | 0.004359 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 79956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79956 -344.06558 -344.06558 162.7904 -167.81982 390.56277 265.62826 -344.06558 0 80000 -344.06642 -344.06642 -3.2440372 5.8724873 2.4622012 -18.0668 -344.06642 0 80100 -344.06648 -344.06648 4.0744626 -16.85315 5.1696125 23.906925 -344.06648 0 80200 -344.06649 -344.06649 -2.6817407 -0.54100252 -4.9897043 -2.5145153 -344.06649 0 80300 -344.06649 -344.06649 -0.014195856 0.0030836833 -0.027609323 -0.018061929 -344.06649 0 80400 -344.06649 -344.06649 0.006646349 -0.011991319 0.037988965 -0.0060585992 -344.06649 0 80500 -344.06649 -344.06649 1.7889878e-05 -1.5820503e-05 -9.4568931e-05 0.00016405907 -344.06649 0 80507 -344.06649 -344.06649 -0.0005351868 -0.00052463649 -0.00039686272 -0.00068406118 -344.06649 0 Loop time of 0.513319 on 1 procs for 551 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.065578562 -344.066487127 -344.066487127 Force two-norm initial, final = 0.62803 1.19968e-06 Force max component initial, final = 0.482929 8.45852e-07 Final line search alpha, max atom move = 1 8.45852e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40374 | 0.40374 | 0.40374 | 0.0 | 78.65 Neigh | 0.0302 | 0.0302 | 0.0302 | 0.0 | 5.88 Comm | 0.010388 | 0.010388 | 0.010388 | 0.0 | 2.02 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.10 Other | | 0.06838 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80507 -344.02875 -344.02875 253.55005 -108.82249 465.39558 404.07704 -344.02875 0 80600 -344.0302 -344.0302 -12.735109 -6.7648115 9.3150718 -40.755588 -344.0302 0 80700 -344.03021 -344.03021 -1.3054476 -5.1690336 0.97082529 0.28186556 -344.03021 0 80800 -344.03021 -344.03021 -0.10241271 0.32297909 -0.22691803 -0.40329919 -344.03021 0 80900 -344.03021 -344.03021 0.014640762 0.031912232 0.09510643 -0.083096376 -344.03021 0 81000 -344.03021 -344.03021 2.2165599e-05 -0.00010828448 0.0002474771 -7.2695823e-05 -344.03021 0 81100 -344.03021 -344.03021 2.1839179e-06 9.8446493e-06 4.4936265e-06 -7.7865222e-06 -344.03021 0 81168 -344.03021 -344.03021 -9.7612112e-08 -1.1319532e-07 -1.1682936e-07 -6.2811654e-08 -344.03021 0 Loop time of 0.567327 on 1 procs for 661 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.028748055 -344.030212836 -344.030212836 Force two-norm initial, final = 0.786345 2.30525e-10 Force max component initial, final = 0.575535 1.44456e-10 Final line search alpha, max atom move = 1 1.44456e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5019 | 0.5019 | 0.5019 | 0.0 | 88.47 Neigh | 0.019085 | 0.019085 | 0.019085 | 0.0 | 3.36 Comm | 0.011677 | 0.011677 | 0.011677 | 0.0 | 2.06 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.10 Other | | 0.03402 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 81168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81168 -343.97598 -343.97598 330.00419 -55.7062 543.14679 502.57199 -343.97598 0 81200 -343.9779 -343.9779 98.981746 99.20652 43.923812 153.81491 -343.9779 0 81300 -343.97803 -343.97803 0.40207838 0.44486336 0.33292559 0.42844619 -343.97803 0 81400 -343.97803 -343.97803 -0.22777151 -0.093945267 -0.74713253 0.15776325 -343.97803 0 81500 -343.97803 -343.97803 -0.0078750856 -0.0064314198 -0.025454818 0.0082609807 -343.97803 0 81588 -343.97803 -343.97803 -0.00052778743 -0.0003709515 -0.00067885971 -0.00053355108 -343.97803 0 Loop time of 0.363019 on 1 procs for 420 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.975983609 -343.978034204 -343.978034204 Force two-norm initial, final = 0.932908 1.36824e-06 Force max component initial, final = 0.671823 8.39594e-07 Final line search alpha, max atom move = 1 8.39594e-07 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27296 | 0.27296 | 0.27296 | 0.0 | 75.19 Neigh | 0.017445 | 0.017445 | 0.017445 | 0.0 | 4.81 Comm | 0.0077417 | 0.0077417 | 0.0077417 | 0.0 | 2.13 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.10 Other | | 0.06446 | | | 17.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 81588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81588 -343.91248 -343.91248 369.06261 -21.462183 582.20963 546.44038 -343.91248 0 81600 -343.9144 -343.9144 38.103021 56.458562 -87.167061 145.01756 -343.9144 0 81700 -343.91483 -343.91483 -8.0867516 -8.5772235 -4.5821659 -11.100865 -343.91483 0 81800 -343.91484 -343.91484 -0.041068612 -0.24517866 0.089508713 0.032464105 -343.91484 0 81900 -343.91484 -343.91484 0.29396793 -0.33716305 0.70770615 0.51136071 -343.91484 0 82000 -343.91484 -343.91484 -0.051967395 -0.056895844 -0.010278239 -0.088728101 -343.91484 0 82100 -343.91484 -343.91484 0.0050515607 0.00091003876 0.0059958136 0.0082488298 -343.91484 0 82200 -343.91484 -343.91484 -0.00020486709 -0.00024466406 -8.5303707e-05 -0.0002846335 -343.91484 0 82300 -343.91484 -343.91484 -6.1348037e-09 6.2300346e-08 -2.3411298e-08 -5.7293459e-08 -343.91484 0 82400 -343.91484 -343.91484 -1.31932e-08 -2.4402591e-08 -1.0030888e-08 -5.1461214e-09 -343.91484 0 82500 -343.91484 -343.91484 -6.0469265e-10 -3.4422559e-10 4.7972021e-10 -1.9495726e-09 -343.91484 0 82580 -343.91484 -343.91484 3.2581967e-09 2.1473939e-09 7.7457396e-10 6.8526223e-09 -343.91484 0 Loop time of 0.798641 on 1 procs for 992 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.912482536 -343.914836801 -343.914836801 Force two-norm initial, final = 1.00396 8.98351e-12 Force max component initial, final = 0.720329 8.47929e-12 Final line search alpha, max atom move = 1 8.47929e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60225 | 0.60225 | 0.60225 | 0.0 | 75.41 Neigh | 0.0414 | 0.0414 | 0.0414 | 0.0 | 5.18 Comm | 0.033808 | 0.033808 | 0.033808 | 0.0 | 4.23 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.10 Other | | 0.1202 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 Neighbor list builds = 113 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 : 82580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82580 -343.84607 -343.84607 338.40788 -36.907008 540.98006 511.15059 -343.84607 0 82600 -343.84788 -343.84788 -83.147149 8.5289722 -108.76371 -149.20671 -343.84788 0 82700 -343.84815 -343.84815 -5.1206408 -1.0857523 -4.8723362 -9.4038338 -343.84815 0 82800 -343.84816 -343.84816 -0.066046293 -1.4472878 0.61919583 0.62995305 -343.84816 0 82900 -343.84816 -343.84816 -0.0051069172 0.074523587 -0.017893027 -0.071951312 -343.84816 0 83000 -343.84816 -343.84816 -0.00804065 -0.0045037719 -0.0061786678 -0.01343951 -343.84816 0 83100 -343.84816 -343.84816 3.9806919e-06 3.6296914e-05 0.00083475607 -0.0008591109 -343.84816 0 83200 -343.84816 -343.84816 -2.9862421e-07 -2.3086343e-07 -3.0921833e-07 -3.5579087e-07 -343.84816 0 83219 -343.84816 -343.84816 1.1295268e-07 1.9139552e-07 -4.4717518e-08 1.9218004e-07 -343.84816 0 Loop time of 0.603085 on 1 procs for 639 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.846066062 -343.848163587 -343.848163587 Force two-norm initial, final = 0.936322 4.19835e-10 Force max component initial, final = 0.669522 2.37873e-10 Final line search alpha, max atom move = 1 2.37873e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41201 | 0.41201 | 0.41201 | 0.0 | 68.32 Neigh | 0.059293 | 0.059293 | 0.059293 | 0.0 | 9.83 Comm | 0.012105 | 0.012105 | 0.012105 | 0.0 | 2.01 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.09 Other | | 0.1189 | | | 19.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83219 -343.78648 -343.78648 271.89855 -59.019781 448.82595 425.8895 -343.78648 0 83300 -343.78794 -343.78794 2.0270166 9.0615945 0.88298582 -3.8635306 -343.78794 0 83400 -343.78797 -343.78797 -0.026807349 0.044210089 -0.12799709 0.0033649531 -343.78797 0 83500 -343.78797 -343.78797 0.013838045 0.049087161 0.01517349 -0.022746516 -343.78797 0 83600 -343.78797 -343.78797 0.14783338 0.1440921 0.14354027 0.15586778 -343.78797 0 83700 -343.78797 -343.78797 -0.0040400754 -0.0024023376 -0.0043044453 -0.0054134433 -343.78797 0 83800 -343.78797 -343.78797 -4.0718413e-06 -6.7270708e-06 -5.2272373e-06 -2.612158e-07 -343.78797 0 83838 -343.78797 -343.78797 -1.2680515e-05 -7.2225172e-06 -1.2379265e-05 -1.8439763e-05 -343.78797 0 Loop time of 0.523153 on 1 procs for 619 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.786479823 -343.787972403 -343.787972403 Force two-norm initial, final = 0.780304 2.90944e-08 Force max component initial, final = 0.555639 2.28306e-08 Final line search alpha, max atom move = 1 2.28306e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39564 | 0.39564 | 0.39564 | 0.0 | 75.63 Neigh | 0.045859 | 0.045859 | 0.045859 | 0.0 | 8.77 Comm | 0.023507 | 0.023507 | 0.023507 | 0.0 | 4.49 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.10 Other | | 0.05749 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 83838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83838 -343.74376 -343.74376 209.24592 -38.460097 338.68584 327.51201 -343.74376 0 83900 -343.7446 -343.7446 8.6681501 2.1832065 11.773064 12.04818 -343.7446 0 84000 -343.74465 -343.74465 -0.39719118 4.1217505 -4.3215807 -0.99174338 -343.74465 0 84100 -343.74465 -343.74465 2.560712 1.6188012 1.7964316 4.2669032 -343.74465 0 84200 -343.74465 -343.74465 -0.18336398 -0.40279962 -0.16565993 0.018367596 -343.74465 0 84300 -343.74465 -343.74465 -0.0098697585 -0.08220711 -0.019976831 0.072574666 -343.74465 0 84400 -343.74465 -343.74465 0.042498221 -0.016809494 -0.0096971205 0.15400128 -343.74465 0 84500 -343.74465 -343.74465 -0.027849375 -0.05309983 -0.045091555 0.014643259 -343.74465 0 84600 -343.74465 -343.74465 0.019544201 0.0097731967 -0.092919328 0.14177873 -343.74465 0 84696 -343.74465 -343.74465 -0.00025221891 -0.00013504462 0.00019069806 -0.00081231018 -343.74465 0 Loop time of 0.720167 on 1 procs for 858 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.743758874 -343.744649516 -343.744649516 Force two-norm initial, final = 0.592967 4.59063e-06 Force max component initial, final = 0.419399 1.12194e-06 Final line search alpha, max atom move = 1 1.12194e-06 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60711 | 0.60711 | 0.60711 | 0.0 | 84.30 Neigh | 0.019055 | 0.019055 | 0.019055 | 0.0 | 2.65 Comm | 0.01476 | 0.01476 | 0.01476 | 0.0 | 2.05 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.10 Other | | 0.07832 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 84696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84696 -343.72597 -343.72597 110.82487 -10.762817 151.44881 191.78861 -343.72597 0 84700 -343.72601 -343.72601 -45.93619 -70.084824 -101.89061 34.166869 -343.72601 0 84800 -343.7263 -343.7263 -1.8583793 -1.6447056 -4.1015948 0.17116259 -343.7263 0 84900 -343.7263 -343.7263 2.1914943 0.80804126 4.6985749 1.0678668 -343.7263 0 85000 -343.7263 -343.7263 0.14073452 0.12992148 0.12983566 0.16244643 -343.7263 0 85100 -343.7263 -343.7263 -0.0027088148 0.00079699314 -0.006056041 -0.0028673967 -343.7263 0 85178 -343.7263 -343.7263 -9.5998138e-05 -0.0003963931 1.8158671e-05 9.0240016e-05 -343.7263 0 Loop time of 0.405475 on 1 procs for 482 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.72597342 -343.726303845 -343.726303845 Force two-norm initial, final = 0.30791 5.05049e-07 Force max component initial, final = 0.237547 4.9105e-07 Final line search alpha, max atom move = 1 4.9105e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30407 | 0.30407 | 0.30407 | 0.0 | 74.99 Neigh | 0.035912 | 0.035912 | 0.035912 | 0.0 | 8.86 Comm | 0.0086434 | 0.0086434 | 0.0086434 | 0.0 | 2.13 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.10 Other | | 0.05636 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 85178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85178 -343.73612 -343.73612 -29.046181 -2.3573619 -105.04724 20.266059 -343.73612 0 85200 -343.73624 -343.73624 -22.214685 -6.6023019 -46.151746 -13.890006 -343.73624 0 85300 -343.73625 -343.73625 1.1317435 1.0148689 0.031800168 2.3485615 -343.73625 0 85400 -343.73626 -343.73626 -0.42318404 -0.34735726 -0.7232677 -0.19892717 -343.73626 0 85500 -343.73626 -343.73626 -0.067424055 -0.065987687 0.034059982 -0.17034446 -343.73626 0 85600 -343.73626 -343.73626 -5.0158166e-06 6.3131099e-06 5.5977785e-05 -7.7338345e-05 -343.73626 0 85700 -343.73626 -343.73626 -1.2470195e-05 -1.2438401e-05 -1.2450242e-05 -1.2521943e-05 -343.73626 0 85800 -343.73626 -343.73626 9.2536325e-07 3.5463917e-07 1.5484617e-06 8.7298887e-07 -343.73626 0 85900 -343.73626 -343.73626 -5.9175581e-08 -2.4811415e-08 1.3906858e-08 -1.6662219e-07 -343.73626 0 85982 -343.73626 -343.73626 1.7907993e-09 2.5040997e-09 3.6551486e-09 -7.8685048e-10 -343.73626 0 Loop time of 0.666056 on 1 procs for 804 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.73612237 -343.736256279 -343.736256279 Force two-norm initial, final = 0.138311 6.29863e-12 Force max component initial, final = 0.130126 4.52807e-12 Final line search alpha, max atom move = 1 4.52807e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54543 | 0.54543 | 0.54543 | 0.0 | 81.89 Neigh | 0.0066361 | 0.0066361 | 0.0066361 | 0.0 | 1.00 Comm | 0.020329 | 0.020329 | 0.020329 | 0.0 | 3.05 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.11 Other | | 0.09282 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 85982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85982 -343.77142 -343.77142 -145.17647 8.3492817 -316.06002 -127.81866 -343.77142 0 86000 -343.77182 -343.77182 -38.932882 -27.534926 -27.340526 -61.923192 -343.77182 0 86100 -343.77186 -343.77186 -2.3283158 -0.84349337 -3.1217789 -3.0196752 -343.77186 0 86200 -343.77186 -343.77186 -1.7438515 -1.7577728 -2.1337925 -1.3399892 -343.77186 0 86300 -343.77186 -343.77186 -0.15609504 -0.17304579 -0.046045605 -0.24919373 -343.77186 0 86400 -343.77186 -343.77186 0.022821656 0.069669918 -0.029343686 0.028138735 -343.77186 0 86500 -343.77186 -343.77186 2.7372885e-05 4.1317398e-05 -5.8412782e-05 9.921404e-05 -343.77186 0 86600 -343.77186 -343.77186 1.7991762e-05 7.0057944e-05 4.2193221e-05 -5.8275878e-05 -343.77186 0 86659 -343.77186 -343.77186 -7.500061e-07 -1.4272968e-06 2.6736129e-07 -1.0900828e-06 -343.77186 0 Loop time of 0.551937 on 1 procs for 677 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.771420286 -343.771859332 -343.771859332 Force two-norm initial, final = 0.429043 3.87357e-09 Force max component initial, final = 0.391501 1.76753e-09 Final line search alpha, max atom move = 1 1.76753e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41612 | 0.41612 | 0.41612 | 0.0 | 75.39 Neigh | 0.033046 | 0.033046 | 0.033046 | 0.0 | 5.99 Comm | 0.025994 | 0.025994 | 0.025994 | 0.0 | 4.71 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.10 Other | | 0.07608 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 86659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86659 -343.82451 -343.82451 -222.93756 12.962204 -443.96511 -237.80978 -343.82451 0 86700 -343.82542 -343.82542 -0.90792762 -3.6908634 -1.3230735 2.2901541 -343.82542 0 86800 -343.82544 -343.82544 0.20928681 0.085724924 1.5324776 -0.99034213 -343.82544 0 86900 -343.82544 -343.82544 -0.019247301 -0.021868236 -0.056796029 0.020922361 -343.82544 0 87000 -343.82544 -343.82544 -0.029437099 -0.042738026 -0.019422721 -0.02615055 -343.82544 0 87100 -343.82544 -343.82544 6.5147223e-07 -6.4229897e-06 1.0371377e-05 -1.9939707e-06 -343.82544 0 87193 -343.82544 -343.82544 -1.8360231e-07 6.0908987e-07 1.3073265e-06 -2.4672233e-06 -343.82544 0 Loop time of 0.422069 on 1 procs for 534 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.824512456 -343.825436343 -343.825436343 Force two-norm initial, final = 0.633723 3.54448e-09 Force max component initial, final = 0.549851 3.05506e-09 Final line search alpha, max atom move = 1 3.05506e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34912 | 0.34912 | 0.34912 | 0.0 | 82.72 Neigh | 0.021207 | 0.021207 | 0.021207 | 0.0 | 5.02 Comm | 0.024046 | 0.024046 | 0.024046 | 0.0 | 5.70 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.10 Other | | 0.02718 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 87193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87193 -343.88527 -343.88527 -287.93047 -9.3057532 -531.48516 -323.0005 -343.88527 0 87200 -343.88642 -343.88642 -50.393371 -46.834172 -111.20084 6.8548955 -343.88642 0 87300 -343.88667 -343.88667 4.0662688 6.9993479 0.57231969 4.6271388 -343.88667 0 87400 -343.88668 -343.88668 0.14460127 -0.12441794 0.51041648 0.047805274 -343.88668 0 87500 -343.88668 -343.88668 0.2173767 0.5057355 -0.15888059 0.30527518 -343.88668 0 87600 -343.88668 -343.88668 -0.043187583 -0.020281309 -0.1794498 0.070168363 -343.88668 0 87616 -343.88668 -343.88668 -4.7080567e-05 0.0021965097 -0.015687449 0.013349697 -343.88668 0 Loop time of 0.374325 on 1 procs for 423 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.885270312 -343.886676667 -343.886676667 Force two-norm initial, final = 0.782748 3.34305e-05 Force max component initial, final = 0.658103 1.94276e-05 Final line search alpha, max atom move = 1 1.94276e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31942 | 0.31942 | 0.31942 | 0.0 | 85.33 Neigh | 0.024816 | 0.024816 | 0.024816 | 0.0 | 6.63 Comm | 0.0075655 | 0.0075655 | 0.0075655 | 0.0 | 2.02 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.09 Other | | 0.02208 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 87616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87616 -343.94398 -343.94398 -311.87331 -14.806145 -560.84319 -359.97061 -343.94398 0 87700 -343.94557 -343.94557 13.055559 11.507595 16.8534 10.805682 -343.94557 0 87800 -343.94558 -343.94558 -0.64980137 -5.9951521 2.7348223 1.3109257 -343.94558 0 87900 -343.94558 -343.94558 0.094245078 0.093206597 0.079380965 0.11014767 -343.94558 0 88000 -343.94558 -343.94558 -0.072413341 -0.11758262 -0.13558964 0.035932243 -343.94558 0 88100 -343.94558 -343.94558 -0.00058254417 -0.0039562588 0.0041356895 -0.0019270632 -343.94558 0 88200 -343.94558 -343.94558 -0.00036579792 0.0009274051 -0.00071601858 -0.0013087803 -343.94558 0 88300 -343.94558 -343.94558 -9.8666873e-05 -0.00043395389 -0.00019710117 0.00033505444 -343.94558 0 88369 -343.94558 -343.94558 -9.0105399e-09 3.0596199e-06 1.678104e-06 -4.7647555e-06 -343.94558 0 Loop time of 0.623454 on 1 procs for 753 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.943981225 -343.945576502 -343.945576502 Force two-norm initial, final = 0.838709 7.63906e-09 Force max component initial, final = 0.69428 5.89709e-09 Final line search alpha, max atom move = 1 5.89709e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49686 | 0.49686 | 0.49686 | 0.0 | 79.69 Neigh | 0.014685 | 0.014685 | 0.014685 | 0.0 | 2.36 Comm | 0.047176 | 0.047176 | 0.047176 | 0.0 | 7.57 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.11 Other | | 0.0639 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 88369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88369 -343.99332 -343.99332 -270.79312 31.017398 -512.16689 -331.22987 -343.99332 0 88400 -343.99463 -343.99463 -0.44634025 -4.5423529 -0.87179633 4.0751285 -343.99463 0 88500 -343.99467 -343.99467 -0.34006328 2.65078 -1.3174725 -2.3534973 -343.99467 0 88600 -343.99467 -343.99467 -0.47607506 0.25442952 -0.83828045 -0.84437425 -343.99467 0 88700 -343.99467 -343.99467 -0.03998538 -0.061359324 -0.016493086 -0.04210373 -343.99467 0 88800 -343.99467 -343.99467 0.018921744 0.019722462 0.016081244 0.020961526 -343.99467 0 88900 -343.99467 -343.99467 0.04448044 0.055374635 0.024253974 0.053812712 -343.99467 0 89000 -343.99467 -343.99467 0.033013071 0.018899322 0.057729887 0.022410003 -343.99467 0 89100 -343.99467 -343.99467 -0.0044209015 -0.013568028 -0.014716836 0.015022159 -343.99467 0 89192 -343.99467 -343.99467 -0.011900662 -0.017323795 -0.0042479672 -0.014130224 -343.99467 0 Loop time of 0.746953 on 1 procs for 823 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.993318269 -343.994671281 -343.994671281 Force two-norm initial, final = 0.768163 3.16287e-05 Force max component initial, final = 0.633858 2.14301e-05 Final line search alpha, max atom move = 1 2.14301e-05 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60092 | 0.60092 | 0.60092 | 0.0 | 80.45 Neigh | 0.014115 | 0.014115 | 0.014115 | 0.0 | 1.89 Comm | 0.04221 | 0.04221 | 0.04221 | 0.0 | 5.65 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.10 Other | | 0.08884 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 89192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89192 -344.02849 -344.02849 -199.98849 92.719235 -427.50317 -265.18154 -344.02849 0 89200 -344.02926 -344.02926 18.236917 58.750748 -3.3879894 -0.65200783 -344.02926 0 89300 -344.02939 -344.02939 1.2714533 2.364826 0.48070053 0.96883347 -344.02939 0 89400 -344.0294 -344.0294 -0.95444595 -0.91589856 -0.83826675 -1.1091725 -344.0294 0 89500 -344.0294 -344.0294 -0.091104267 -0.01047306 -0.23472726 -0.028112478 -344.0294 0 89600 -344.0294 -344.0294 0.0074824941 0.14736272 -0.28717667 0.16226144 -344.0294 0 89700 -344.0294 -344.0294 -0.019736899 -0.020877514 -0.019197874 -0.019135309 -344.0294 0 89800 -344.0294 -344.0294 -0.0015267659 -0.0028344132 -0.0052816201 0.0035357354 -344.0294 0 89900 -344.0294 -344.0294 1.4980336e-05 0.00027727838 0.00026793104 -0.00050026842 -344.0294 0 90000 -344.0294 -344.0294 2.1875532e-07 1.2913412e-07 3.0430386e-07 2.2282799e-07 -344.0294 0 90065 -344.0294 -344.0294 1.0054574e-07 5.2911663e-08 1.4923173e-07 9.9493821e-08 -344.0294 0 Loop time of 0.744131 on 1 procs for 873 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.028491301 -344.029396586 -344.029396586 Force two-norm initial, final = 0.642262 2.32412e-10 Force max component initial, final = 0.52896 1.84688e-10 Final line search alpha, max atom move = 1 1.84688e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58585 | 0.58585 | 0.58585 | 0.0 | 78.73 Neigh | 0.044712 | 0.044712 | 0.044712 | 0.0 | 6.01 Comm | 0.014617 | 0.014617 | 0.014617 | 0.0 | 1.96 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.10 Other | | 0.09806 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 90065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90065 -344.04599 -344.04599 -134.07125 138.2308 -355.07483 -185.36973 -344.04599 0 90100 -344.04647 -344.04647 -1.1025459 3.8297294 -1.300648 -5.8367193 -344.04647 0 90200 -344.04649 -344.04649 0.42729374 2.585042 -0.37553637 -0.92762437 -344.04649 0 90300 -344.04649 -344.04649 -0.022029104 0.023234681 0.14751016 -0.23683215 -344.04649 0 90400 -344.04649 -344.04649 -0.0032249905 -0.0046895641 -0.025915627 0.02093022 -344.04649 0 90500 -344.04649 -344.04649 -0.0022716233 -0.003632501 0.00011167576 -0.0032940448 -344.04649 0 90600 -344.04649 -344.04649 -0.00055765831 -0.00079364271 -0.00025564526 -0.00062368696 -344.04649 0 90700 -344.04649 -344.04649 -3.1452284e-05 -6.2742076e-05 -7.0033756e-06 -2.4611402e-05 -344.04649 0 90800 -344.04649 -344.04649 -2.9815589e-08 -1.6845247e-06 -1.0502677e-06 2.6453456e-06 -344.04649 0 Loop time of 0.63898 on 1 procs for 735 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.045991319 -344.046486303 -344.046486303 Force two-norm initial, final = 0.529567 4.30423e-09 Force max component initial, final = 0.439271 3.27238e-09 Final line search alpha, max atom move = 1 3.27238e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54158 | 0.54158 | 0.54158 | 0.0 | 84.76 Neigh | 0.024796 | 0.024796 | 0.024796 | 0.0 | 3.88 Comm | 0.012126 | 0.012126 | 0.012126 | 0.0 | 1.90 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.09 Other | | 0.05974 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 90800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90800 -344.04299 -344.04299 -5.6939132 281.78938 -287.28187 -11.589251 -344.04299 0 90900 -344.04332 -344.04332 0.67604698 1.0851418 1.3650479 -0.42204869 -344.04332 0 91000 -344.04332 -344.04332 0.31247682 0.11275706 0.52866443 0.29600898 -344.04332 0 91100 -344.04332 -344.04332 0.048364508 -0.017745522 0.087678074 0.075160973 -344.04332 0 91200 -344.04332 -344.04332 0.0033684555 0.053261487 -0.032329377 -0.010826743 -344.04332 0 91300 -344.04332 -344.04332 -0.00032151865 -7.8698341e-05 -0.00061204122 -0.0002738164 -344.04332 0 91319 -344.04332 -344.04332 2.5301321e-05 -0.00026448454 0.00040404985 -6.3661344e-05 -344.04332 0 Loop time of 0.446228 on 1 procs for 519 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.042985981 -344.043319521 -344.043319521 Force two-norm initial, final = 0.500991 6.11062e-07 Force max component initial, final = 0.355363 4.99976e-07 Final line search alpha, max atom move = 1 4.99976e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33246 | 0.33246 | 0.33246 | 0.0 | 74.50 Neigh | 0.024791 | 0.024791 | 0.024791 | 0.0 | 5.56 Comm | 0.024865 | 0.024865 | 0.024865 | 0.0 | 5.57 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.11 Other | | 0.06354 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 91319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91319 -344.01388 -344.01388 225.37159 573.41348 -218.2689 320.9702 -344.01388 0 91400 -344.01553 -344.01553 2.6378485 4.5935574 0.60283974 2.7171484 -344.01553 0 91500 -344.01555 -344.01555 0.51218813 0.58666637 0.50405638 0.44584164 -344.01555 0 91600 -344.01555 -344.01555 -0.99748164 1.3706473 -1.883051 -2.4800412 -344.01555 0 91700 -344.01555 -344.01555 0.062726766 0.093615492 0.053710785 0.040854021 -344.01555 0 91758 -344.01555 -344.01555 0.012058883 0.010309246 0.01421518 0.011652223 -344.01555 0 Loop time of 0.415387 on 1 procs for 439 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.013878307 -344.015552609 -344.015552609 Force two-norm initial, final = 0.870431 2.98457e-05 Force max component initial, final = 0.709293 1.75937e-05 Final line search alpha, max atom move = 1 1.75937e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3212 | 0.3212 | 0.3212 | 0.0 | 77.33 Neigh | 0.037746 | 0.037746 | 0.037746 | 0.0 | 9.09 Comm | 0.032324 | 0.032324 | 0.032324 | 0.0 | 7.78 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.10 Other | | 0.02364 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 91758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91758 -343.95378 -343.95378 478.98402 880.226 -153.5642 710.29027 -343.95378 0 91800 -343.9586 -343.9586 -1.8067349 -3.519186 -6.4116454 4.5106267 -343.9586 0 91900 -343.95872 -343.95872 8.0515271 9.126789 3.646496 11.381296 -343.95872 0 92000 -343.95873 -343.95873 -0.33003171 -0.3368991 -0.3899162 -0.26327983 -343.95873 0 92100 -343.95873 -343.95873 0.23992771 0.4603769 0.041860363 0.21754586 -343.95873 0 92141 -343.95873 -343.95873 -0.08151969 -0.066343124 -0.071702176 -0.10651377 -343.95873 0 Loop time of 0.389562 on 1 procs for 383 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.953784636 -343.958726998 -343.958726998 Force two-norm initial, final = 1.43999 0.00017905 Force max component initial, final = 1.08897 0.0001318 Final line search alpha, max atom move = 1 0.0001318 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25302 | 0.25302 | 0.25302 | 0.0 | 64.95 Neigh | 0.066738 | 0.066738 | 0.066738 | 0.0 | 17.13 Comm | 0.020673 | 0.020673 | 0.020673 | 0.0 | 5.31 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.09 Other | | 0.04873 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 118 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92141 -343.86451 -343.86451 644.57251 1032.9558 -97.2096 997.97132 -343.86451 0 92200 -343.87303 -343.87303 -8.3016008 -11.512343 -18.841464 5.4490054 -343.87303 0 92300 -343.87315 -343.87315 -16.580212 -26.576438 -2.0724941 -21.091703 -343.87315 0 92400 -343.87315 -343.87315 1.3197324 0.99291311 0.93823505 2.0280491 -343.87315 0 92500 -343.87315 -343.87315 1.7900144 2.3276838 1.2618008 1.7805586 -343.87315 0 92600 -343.87315 -343.87315 0.038179103 0.084268729 0.027771305 0.0024972755 -343.87315 0 92700 -343.87315 -343.87315 0.01983344 0.027337556 0.073928079 -0.041765316 -343.87315 0 92784 -343.87315 -343.87315 0.025724306 -0.0060414697 0.02225939 0.060954997 -343.87315 0 Loop time of 0.560272 on 1 procs for 643 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.864512949 -343.87315252 -343.87315252 Force two-norm initial, final = 1.82147 0.000109646 Force max component initial, final = 1.27834 7.54552e-05 Final line search alpha, max atom move = 1 7.54552e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40573 | 0.40573 | 0.40573 | 0.0 | 72.42 Neigh | 0.030328 | 0.030328 | 0.030328 | 0.0 | 5.41 Comm | 0.025307 | 0.025307 | 0.025307 | 0.0 | 4.52 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.11 Other | | 0.09814 | | | 17.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2508 ave 2508 max 2508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92784 -343.75638 -343.75638 640.40992 884.85068 -73.247547 1109.6266 -343.75638 0 92800 -343.76575 -343.76575 -43.997877 -47.568173 -24.268638 -60.156819 -343.76575 0 92900 -343.76656 -343.76656 4.0345093 7.1282095 -4.3718414 9.34716 -343.76656 0 93000 -343.76659 -343.76659 -0.44073499 -0.23691352 -0.38162941 -0.70366204 -343.76659 0 93100 -343.76659 -343.76659 0.28706378 0.60309514 0.46130557 -0.20320937 -343.76659 0 93200 -343.76659 -343.76659 0.038025592 0.058532128 -0.018004902 0.07354955 -343.76659 0 93300 -343.76659 -343.76659 0.10707741 -0.023836231 0.18810303 0.15696543 -343.76659 0 93377 -343.76659 -343.76659 -0.011544238 -0.0078073339 -0.0042580184 -0.022567361 -343.76659 0 Loop time of 0.297403 on 1 procs for 593 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.756383951 -343.766588523 -343.766588523 Force two-norm initial, final = 1.80709 3.88986e-05 Force max component initial, final = 1.37385 2.79473e-05 Final line search alpha, max atom move = 1 2.79473e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2222 | 0.2222 | 0.2222 | 0.0 | 74.71 Neigh | 0.02861 | 0.02861 | 0.02861 | 0.0 | 9.62 Comm | 0.012036 | 0.012036 | 0.012036 | 0.0 | 4.05 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.04 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.18 Other | | 0.03392 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93377 -343.6374 -343.6374 308.84144 120.36589 -98.114795 904.27322 -343.6374 0 93400 -343.64402 -343.64402 -20.897937 -6.1567346 -31.518267 -25.018809 -343.64402 0 93500 -343.64443 -343.64443 3.0753151 3.8089998 2.1513168 3.2656287 -343.64443 0 93600 -343.64444 -343.64444 -0.6205316 -1.0383488 0.17340534 -0.99665136 -343.64444 0 93700 -343.64445 -343.64445 0.73587 0.096208979 1.8016883 0.30971275 -343.64445 0 93800 -343.64445 -343.64445 -0.086052814 0.77542184 -0.17018265 -0.86339763 -343.64445 0 93900 -343.64445 -343.64445 -0.0030648803 0.019379614 -0.011945241 -0.016629014 -343.64445 0 93977 -343.64445 -343.64445 0.011808273 0.013043594 0.015109772 0.0072714528 -343.64445 0 Loop time of 0.299082 on 1 procs for 600 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.637398019 -343.644446537 -343.644446537 Force two-norm initial, final = 1.18706 2.97401e-05 Force max component initial, final = 1.12015 1.87233e-05 Final line search alpha, max atom move = 1 1.87233e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21907 | 0.21907 | 0.21907 | 0.0 | 73.25 Neigh | 0.029573 | 0.029573 | 0.029573 | 0.0 | 9.89 Comm | 0.012255 | 0.012255 | 0.012255 | 0.0 | 4.10 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.18 Other | | 0.03755 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 121 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93977 -343.50439 -343.50439 -86.244584 -747.97058 -139.79705 629.03387 -343.50439 0 94000 -343.50773 -343.50773 4.0774168 1.7393282 9.4288591 1.064063 -343.50773 0 94100 -343.50798 -343.50798 4.4589027 5.4848909 3.4183737 4.4734436 -343.50798 0 94200 -343.508 -343.508 -0.096333854 0.047748433 -0.38784941 0.051099414 -343.508 0 94300 -343.50801 -343.50801 0.21257004 -0.0065416992 0.15077866 0.49347316 -343.50801 0 94400 -343.50801 -343.50801 -0.038182961 -0.12157095 -0.070807564 0.077829634 -343.50801 0 94500 -343.50801 -343.50801 -0.0057213276 -0.0038250838 0.0016281513 -0.01496705 -343.50801 0 94600 -343.50801 -343.50801 -0.029746836 -0.031309903 -0.061683344 0.0037527379 -343.50801 0 94700 -343.50801 -343.50801 -0.0029370691 -0.004961706 -0.010362762 0.0065132604 -343.50801 0 94800 -343.50801 -343.50801 -3.9815974e-05 -5.7590441e-05 0.00064956515 -0.00071142263 -343.50801 0 94900 -343.50801 -343.50801 -7.0819684e-06 -1.119137e-05 -1.3770358e-05 3.7158223e-06 -343.50801 0 95000 -343.50801 -343.50801 -2.7010346e-07 -3.9467906e-08 -5.2565035e-07 -2.4519214e-07 -343.50801 0 95100 -343.50801 -343.50801 1.1107224e-08 -9.4838483e-09 -1.1383935e-08 5.4189454e-08 -343.50801 0 95200 -343.50801 -343.50801 -1.6171121e-08 -1.0911574e-08 -2.75549e-08 -1.0046889e-08 -343.50801 0 95257 -343.50801 -343.50801 7.6152223e-10 3.2789538e-09 3.9996095e-09 -4.9939967e-09 -343.50801 0 Loop time of 0.986363 on 1 procs for 1280 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.504386921 -343.508006048 -343.508006048 Force two-norm initial, final = 1.24476 8.98406e-12 Force max component initial, final = 0.926749 6.18407e-12 Final line search alpha, max atom move = 1 6.18407e-12 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78923 | 0.78923 | 0.78923 | 0.0 | 80.01 Neigh | 0.019369 | 0.019369 | 0.019369 | 0.0 | 1.96 Comm | 0.03449 | 0.03449 | 0.03449 | 0.0 | 3.50 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.11 Other | | 0.142 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 95257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95257 -343.36094 -343.36094 -189.1979 -1022.0362 -147.6699 602.11245 -343.36094 0 95300 -343.36421 -343.36421 -29.244817 -57.730735 -12.959928 -17.043787 -343.36421 0 95400 -343.36434 -343.36434 7.7550605 15.212136 14.770985 -6.7179393 -343.36434 0 95500 -343.36434 -343.36434 0.11435716 -0.011715265 0.022291789 0.33249495 -343.36434 0 95600 -343.36434 -343.36434 -0.047678118 0.15071135 -0.2827102 -0.0110355 -343.36434 0 95700 -343.36434 -343.36434 0.0025254341 -0.0012361149 -0.00067808517 0.0094905024 -343.36434 0 95800 -343.36434 -343.36434 -9.3404571e-06 -3.078499e-05 -3.13216e-05 3.4085219e-05 -343.36434 0 95835 -343.36434 -343.36434 -1.9013696e-05 -1.6669287e-05 -1.7638461e-05 -2.273334e-05 -343.36434 0 Loop time of 0.509321 on 1 procs for 578 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.360942562 -343.364339201 -343.364339201 Force two-norm initial, final = 1.49599 5.33029e-08 Force max component initial, final = 1.26619 2.81442e-08 Final line search alpha, max atom move = 1 2.81442e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40634 | 0.40634 | 0.40634 | 0.0 | 79.78 Neigh | 0.049091 | 0.049091 | 0.049091 | 0.0 | 9.64 Comm | 0.023728 | 0.023728 | 0.023728 | 0.0 | 4.66 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.10 Other | | 0.02957 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95835 -343.22123 -343.22123 -54.286124 -804.7339 -112.44973 754.32526 -343.22123 0 95900 -343.22557 -343.22557 -66.37399 -84.896424 -116.27896 2.0534119 -343.22557 0 96000 -343.2257 -343.2257 3.1148676 11.034658 -21.526983 19.836927 -343.2257 0 96100 -343.22571 -343.22571 -1.3020574 2.5763534 -1.4354881 -5.0470373 -343.22571 0 96200 -343.22571 -343.22571 -0.024522701 -0.034597085 -0.057248686 0.018277668 -343.22571 0 96246 -343.22571 -343.22571 -0.053458147 -0.046171594 -0.033881539 -0.08032131 -343.22571 0 Loop time of 0.217786 on 1 procs for 411 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.221229288 -343.225708657 -343.225708657 Force two-norm initial, final = 1.39713 0.000134357 Force max component initial, final = 0.996795 9.94365e-05 Final line search alpha, max atom move = 1 9.94365e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15656 | 0.15656 | 0.15656 | 0.0 | 71.89 Neigh | 0.03049 | 0.03049 | 0.03049 | 0.0 | 14.00 Comm | 0.0090415 | 0.0090415 | 0.0090415 | 0.0 | 4.15 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.04 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.17 Other | | 0.02124 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8527 ave 8527 max 8527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8527 Ave neighs/atom = 73.5086 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 : 96246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96246 -343.09704 -343.09704 90.072984 -539.31646 -62.40331 871.93872 -343.09704 0 96300 -343.10222 -343.10222 12.339994 10.708325 -44.418786 70.730442 -343.10222 0 96400 -343.10243 -343.10243 0.20748451 -0.43137915 0.74879318 0.30503948 -343.10243 0 96500 -343.10245 -343.10245 -1.2280809 -0.82759959 -1.4347514 -1.4218918 -343.10245 0 96600 -343.10246 -343.10246 -1.2313577 -1.571883 0.29640277 -2.4185929 -343.10246 0 96700 -343.10246 -343.10246 0.007246745 0.014594937 0.0011562305 0.0059890671 -343.10246 0 96800 -343.10246 -343.10246 0.012550682 0.0032267404 0.056591812 -0.022166507 -343.10246 0 96900 -343.10246 -343.10246 0.00039064903 0.00042306279 0.00064586324 0.00010302106 -343.10246 0 97000 -343.10246 -343.10246 -2.2749946e-07 1.2528022e-05 2.2041321e-05 -3.5251842e-05 -343.10246 0 97070 -343.10246 -343.10246 5.3939481e-09 1.9588472e-08 2.4202103e-09 -5.8268386e-09 -343.10246 0 Loop time of 0.41029 on 1 procs for 824 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.097042032 -343.10245523 -343.10245523 Force two-norm initial, final = 1.30467 8.68831e-11 Force max component initial, final = 1.08001 2.42782e-11 Final line search alpha, max atom move = 1 2.42782e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31252 | 0.31252 | 0.31252 | 0.0 | 76.17 Neigh | 0.034384 | 0.034384 | 0.034384 | 0.0 | 8.38 Comm | 0.017404 | 0.017404 | 0.017404 | 0.0 | 4.24 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.17 Other | | 0.04518 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8539 ave 8539 max 8539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8539 Ave neighs/atom = 73.6121 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97070 -342.99579 -342.99579 173.64309 -343.05042 -21.713317 885.693 -342.99579 0 97100 -343.00077 -343.00077 -6.6738333 7.7660232 -56.277647 28.490123 -343.00077 0 97200 -343.00113 -343.00113 -4.8648364 -13.747204 -12.223865 11.37656 -343.00113 0 97300 -343.00116 -343.00116 0.039575662 -0.19093802 0.099678648 0.20998636 -343.00116 0 97400 -343.00116 -343.00116 -0.023658217 -0.00802576 0.055240134 -0.11818902 -343.00116 0 97460 -343.00116 -343.00116 -0.011096358 0.00017632367 -0.0087265442 -0.024738853 -343.00116 0 Loop time of 0.223061 on 1 procs for 390 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.995786901 -343.001163301 -343.001163301 Force two-norm initial, final = 1.21213 6.47822e-05 Force max component initial, final = 1.09719 3.06396e-05 Final line search alpha, max atom move = 1 3.06396e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15294 | 0.15294 | 0.15294 | 0.0 | 68.57 Neigh | 0.038516 | 0.038516 | 0.038516 | 0.0 | 17.27 Comm | 0.0092609 | 0.0092609 | 0.0092609 | 0.0 | 4.15 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.17 Other | | 0.02191 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 148 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97460 -342.9188 -342.9188 193.94703 -221.32866 1.0851549 802.0846 -342.9188 0 97500 -342.92292 -342.92292 -14.846359 -10.545289 85.027617 -119.02141 -342.92292 0 97600 -342.92311 -342.92311 -1.6427096 -1.7906262 -1.3089519 -1.8285508 -342.92311 0 97700 -342.92313 -342.92313 -0.53418322 -0.11731181 0.82196478 -2.3072026 -342.92313 0 97800 -342.92313 -342.92313 -0.46157459 -0.67453631 -0.020565345 -0.68962212 -342.92313 0 97900 -342.92313 -342.92313 0.007417295 0.093845109 -0.1919148 0.12032158 -342.92313 0 98000 -342.92313 -342.92313 0.0061088005 0.062591671 -0.073140009 0.02887474 -342.92313 0 98100 -342.92313 -342.92313 0.028654633 -0.066171698 0.2696822 -0.1175466 -342.92313 0 98200 -342.92313 -342.92313 -0.0022187597 0.00049788576 -0.00029005944 -0.0068641055 -342.92313 0 98252 -342.92313 -342.92313 -1.0921691e-08 3.9903338e-05 -3.2649094e-05 -7.2870097e-06 -342.92313 0 Loop time of 0.397413 on 1 procs for 792 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.918803898 -342.923127157 -342.923127157 Force two-norm initial, final = 1.06338 7.73634e-08 Force max component initial, final = 0.993838 4.94649e-08 Final line search alpha, max atom move = 1 4.94649e-08 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3036 | 0.3036 | 0.3036 | 0.0 | 76.39 Neigh | 0.034459 | 0.034459 | 0.034459 | 0.0 | 8.67 Comm | 0.016364 | 0.016364 | 0.016364 | 0.0 | 4.12 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.04 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.17 Other | | 0.04215 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98252 -342.86321 -342.86321 188.31334 -124.78917 13.021195 676.70799 -342.86321 0 98300 -342.86607 -342.86607 -20.562379 -38.733216 -45.656947 22.703027 -342.86607 0 98400 -342.86622 -342.86622 -1.9914713 -1.841272 0.6708111 -4.8039531 -342.86622 0 98500 -342.86622 -342.86622 -0.086893292 -0.042537909 -0.125736 -0.092405965 -342.86622 0 98600 -342.86622 -342.86622 -0.026858801 -0.07811653 -0.052264168 0.049804295 -342.86622 0 98669 -342.86622 -342.86622 -0.024668216 -0.026482168 -0.028483678 -0.019038802 -342.86622 0 Loop time of 0.221829 on 1 procs for 417 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.863207395 -342.866220201 -342.866220201 Force two-norm initial, final = 0.88042 6.85842e-05 Force max component initial, final = 0.838685 3.53076e-05 Final line search alpha, max atom move = 1 3.53076e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16193 | 0.16193 | 0.16193 | 0.0 | 73.00 Neigh | 0.026066 | 0.026066 | 0.026066 | 0.0 | 11.75 Comm | 0.008667 | 0.008667 | 0.008667 | 0.0 | 3.91 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.18 Other | | 0.02469 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 98669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98669 -342.8251 -342.8251 168.92508 -50.058493 19.730067 537.10368 -342.8251 0 98700 -342.82683 -342.82683 -34.360841 -30.99616 13.36169 -85.448052 -342.82683 0 98800 -342.82697 -342.82697 -4.082012 0.43098544 -13.935244 1.2582226 -342.82697 0 98900 -342.82698 -342.82698 6.9202602 11.969329 3.1298417 5.6616098 -342.82698 0 99000 -342.82698 -342.82698 -0.17903461 0.11585923 0.065687824 -0.71865089 -342.82698 0 99100 -342.82699 -342.82699 0.11702241 0.10776824 0.14291495 0.10038402 -342.82699 0 99200 -342.82699 -342.82699 -0.00030231511 0.0011601395 0.00090763526 -0.0029747201 -342.82699 0 99300 -342.82699 -342.82699 1.2208345e-06 1.3237491e-05 -5.4757654e-06 -4.0992223e-06 -342.82699 0 99394 -342.82699 -342.82699 -2.9441346e-07 -5.4395333e-07 -5.9734919e-07 2.5806215e-07 -342.82699 0 Loop time of 0.67355 on 1 procs for 725 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.82510481 -342.826985019 -342.826985019 Force two-norm initial, final = 0.690984 1.05429e-09 Force max component initial, final = 0.66581 7.40612e-10 Final line search alpha, max atom move = 1 7.40612e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51663 | 0.51663 | 0.51663 | 0.0 | 76.70 Neigh | 0.029482 | 0.029482 | 0.029482 | 0.0 | 4.38 Comm | 0.013904 | 0.013904 | 0.013904 | 0.0 | 2.06 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.10 Other | | 0.1128 | | | 16.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 118 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99394 -342.8013 -342.8013 134.07347 -3.2946925 21.276416 384.23869 -342.8013 0 99400 -342.80201 -342.80201 -213.60308 -126.19019 -152.07314 -362.5459 -342.80201 0 99500 -342.80228 -342.80228 0.93937972 0.78654709 0.41127478 1.6203173 -342.80228 0 99600 -342.80229 -342.80229 0.017855717 0.4843059 -1.6228803 1.1921416 -342.80229 0 99700 -342.80229 -342.80229 -0.7018267 -0.53464561 -0.36557793 -1.2052565 -342.80229 0 99800 -342.80229 -342.80229 -0.01244249 -0.13536966 0.39020325 -0.29216107 -342.80229 0 99900 -342.80229 -342.80229 -0.0015756627 -0.022060829 0.01373903 0.0035948107 -342.80229 0 99908 -342.80229 -342.80229 0.0062729602 0.0077516099 0.0038466927 0.007220578 -342.80229 0 Loop time of 0.465189 on 1 procs for 514 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.801299932 -342.802289331 -342.802289331 Force two-norm initial, final = 0.493178 1.53865e-05 Force max component initial, final = 0.476403 9.6125e-06 Final line search alpha, max atom move = 1 9.6125e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35076 | 0.35076 | 0.35076 | 0.0 | 75.40 Neigh | 0.050222 | 0.050222 | 0.050222 | 0.0 | 10.80 Comm | 0.0094357 | 0.0094357 | 0.0094357 | 0.0 | 2.03 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.10 Other | | 0.05423 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99908 -342.78957 -342.78957 77.607479 9.5122164 14.511254 208.79897 -342.78957 0 100000 -342.78991 -342.78991 -5.7955931 -3.8952805 -8.9099705 -4.5815283 -342.78991 0 100100 -342.78992 -342.78992 -16.073596 -17.611437 -19.08307 -11.526281 -342.78992 0 100200 -342.78992 -342.78992 0.41839698 0.79511158 -0.0088829704 0.46896232 -342.78992 0 100300 -342.78992 -342.78992 -0.017237736 -0.0012706028 -0.0061659109 -0.044276694 -342.78992 0 100400 -342.78992 -342.78992 -0.045853196 0.023392142 -0.11955611 -0.041395621 -342.78992 0 100500 -342.78992 -342.78992 -0.023308842 -0.01184048 -0.029149428 -0.028936618 -342.78992 0 100600 -342.78992 -342.78992 -0.0005356054 -0.0014024461 0.0010100013 -0.0012143714 -342.78992 0 100609 -342.78992 -342.78992 0.0022781318 0.0060109433 -0.00042883797 0.0012522901 -342.78992 0 Loop time of 0.62745 on 1 procs for 701 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.789574606 -342.789919975 -342.789919975 Force two-norm initial, final = 0.269963 8.10093e-06 Force max component initial, final = 0.25892 7.45446e-06 Final line search alpha, max atom move = 1 7.45446e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.526 | 0.526 | 0.526 | 0.0 | 83.83 Neigh | 0.035841 | 0.035841 | 0.035841 | 0.0 | 5.71 Comm | 0.012336 | 0.012336 | 0.012336 | 0.0 | 1.97 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.09 Other | | 0.05258 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100609 -342.78877 -342.78877 7.3490793 1.3649758 1.4549554 19.227307 -342.78877 0 100700 -342.78885 -342.78885 1.7350203 -0.29662559 6.0426679 -0.54098141 -342.78885 0 100800 -342.78885 -342.78885 -1.3556993 -1.5214316 -1.8751128 -0.67055358 -342.78885 0 100900 -342.78885 -342.78885 -0.17802449 -0.82540204 -0.30360482 0.5949334 -342.78885 0 101000 -342.78885 -342.78885 0.22296204 -0.0066289134 0.81518838 -0.13967333 -342.78885 0 101100 -342.78885 -342.78885 0.014326708 -0.0054721949 0.0038470787 0.044605239 -342.78885 0 101200 -342.78885 -342.78885 -0.0001055777 1.4252527e-05 5.4737556e-05 -0.00038572319 -342.78885 0 101300 -342.78885 -342.78885 2.4388473e-06 2.7978826e-06 1.4474774e-06 3.0711819e-06 -342.78885 0 101400 -342.78885 -342.78885 1.2284124e-08 -9.2435477e-09 4.894845e-09 4.1201075e-08 -342.78885 0 101500 -342.78885 -342.78885 1.3967604e-09 1.7322334e-09 2.0743534e-09 3.8369438e-10 -342.78885 0 101519 -342.78885 -342.78885 7.1619284e-11 1.4792544e-09 -1.6072686e-10 -1.1036697e-09 -342.78885 0 Loop time of 0.812991 on 1 procs for 910 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.788773333 -342.788851833 -342.788851833 Force two-norm initial, final = 0.0420745 2.95157e-12 Force max component initial, final = 0.0238447 1.83451e-12 Final line search alpha, max atom move = 1 1.83451e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67987 | 0.67987 | 0.67987 | 0.0 | 83.63 Neigh | 0.020206 | 0.020206 | 0.020206 | 0.0 | 2.49 Comm | 0.014848 | 0.014848 | 0.014848 | 0.0 | 1.83 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.09 Other | | 0.09714 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101519 -342.79874 -342.79874 -63.309424 -9.2787155 -12.244416 -168.40514 -342.79874 0 101600 -342.79899 -342.79899 1.2154783 -4.4432812 -3.4064409 11.496157 -342.79899 0 101700 -342.799 -342.799 -0.32601622 1.7720921 -4.1464081 1.3962674 -342.799 0 101800 -342.799 -342.799 0.17849642 0.1189138 0.25256327 0.16401217 -342.799 0 101900 -342.799 -342.799 0.01532357 0.025216829 -0.048910973 0.069664856 -342.799 0 102000 -342.799 -342.799 0.019711871 0.0027074081 0.0096418651 0.046786341 -342.799 0 102100 -342.799 -342.799 0.017308499 0.010250734 -0.0071291512 0.048803914 -342.799 0 102200 -342.799 -342.799 0.0070530557 0.013551962 -0.00079438181 0.0084015867 -342.799 0 102260 -342.799 -342.799 -0.0047207273 -0.0052645738 -0.0027326298 -0.0061649783 -342.799 0 Loop time of 0.655536 on 1 procs for 741 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.798744977 -342.799001089 -342.799001089 Force two-norm initial, final = 0.218556 1.07298e-05 Force max component initial, final = 0.208849 7.64551e-06 Final line search alpha, max atom move = 1 7.64551e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5554 | 0.5554 | 0.5554 | 0.0 | 84.73 Neigh | 0.024931 | 0.024931 | 0.024931 | 0.0 | 3.80 Comm | 0.012027 | 0.012027 | 0.012027 | 0.0 | 1.83 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.09 Other | | 0.06243 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102260 -342.82039 -342.82039 -118.70438 -0.82007654 -19.833647 -335.45941 -342.82039 0 102300 -342.82116 -342.82116 -7.0205229 -2.8723013 -12.445042 -5.7442255 -342.82116 0 102400 -342.82119 -342.82119 3.4807951 3.8703729 2.368338 4.2036743 -342.82119 0 102500 -342.8212 -342.8212 -0.51766198 -1.0298128 -0.72952605 0.2063529 -342.8212 0 102600 -342.8212 -342.8212 -0.24932927 -0.12475899 -0.10058335 -0.52264548 -342.8212 0 102700 -342.8212 -342.8212 -0.47326513 -0.39421134 -0.48603683 -0.53954723 -342.8212 0 102800 -342.8212 -342.8212 -0.35628897 -0.15030485 -0.33636605 -0.582196 -342.8212 0 102900 -342.8212 -342.8212 0.20890142 0.1599944 0.24001695 0.2266929 -342.8212 0 103000 -342.8212 -342.8212 -0.024336781 -0.032538738 -0.032508188 -0.0079634157 -342.8212 0 103100 -342.8212 -342.8212 -0.011357678 -0.0082699644 -0.020167736 -0.005635335 -342.8212 0 103200 -342.8212 -342.8212 0.0030995405 -0.0074222658 -0.003090514 0.019811401 -342.8212 0 103300 -342.8212 -342.8212 0.0113849 0.012731027 0.014396827 0.0070268473 -342.8212 0 103400 -342.8212 -342.8212 -2.9918185e-07 8.6845948e-06 -1.2355151e-05 2.7730102e-06 -342.8212 0 103500 -342.8212 -342.8212 4.1093209e-09 3.9096581e-09 8.1534192e-09 2.6488522e-10 -342.8212 0 103564 -342.8212 -342.8212 -4.056848e-09 4.0321027e-10 1.0507659e-10 -1.2678831e-08 -342.8212 0 Loop time of 1.1748 on 1 procs for 1304 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.820388942 -342.82119883 -342.82119883 Force two-norm initial, final = 0.430594 1.70613e-11 Force max component initial, final = 0.415993 1.57227e-11 Final line search alpha, max atom move = 1 1.57227e-11 Iterations, force evaluations = 1304 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92967 | 0.92967 | 0.92967 | 0.0 | 79.13 Neigh | 0.063202 | 0.063202 | 0.063202 | 0.0 | 5.38 Comm | 0.022751 | 0.022751 | 0.022751 | 0.0 | 1.94 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.10 Other | | 0.1578 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 103564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103564 -342.85583 -342.85583 -149.65815 42.321752 -18.611364 -472.68485 -342.85583 0 103600 -342.8573 -342.8573 -6.944427 -8.3227591 -9.2535552 -3.2569666 -342.8573 0 103700 -342.85742 -342.85742 -0.8220734 -0.9033479 -1.1015911 -0.46128115 -342.85742 0 103800 -342.85742 -342.85742 0.3783586 0.56235777 0.74340228 -0.17068424 -342.85742 0 103900 -342.85742 -342.85742 -0.57352615 -0.62353915 -0.64052038 -0.45651892 -342.85742 0 104000 -342.85742 -342.85742 0.043914937 0.021422333 0.098563018 0.011759461 -342.85742 0 104100 -342.85742 -342.85742 0.049372537 0.054267735 -0.068949808 0.16279968 -342.85742 0 104200 -342.85742 -342.85742 0.035069088 0.020428242 -0.0075532183 0.092332238 -342.85742 0 104300 -342.85742 -342.85742 -0.011242443 -0.022309478 -0.0029406818 -0.0084771698 -342.85742 0 104400 -342.85742 -342.85742 0.0029864632 0.0026218935 0.0031141776 0.0032233185 -342.85742 0 104451 -342.85742 -342.85742 0.00012246784 0.00030693739 7.4985016e-05 -1.4518876e-05 -342.85742 0 Loop time of 0.858076 on 1 procs for 887 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.855830083 -342.85742252 -342.85742252 Force two-norm initial, final = 0.607713 3.97691e-07 Force max component initial, final = 0.586083 3.80484e-07 Final line search alpha, max atom move = 1 3.80484e-07 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64624 | 0.64624 | 0.64624 | 0.0 | 75.31 Neigh | 0.033745 | 0.033745 | 0.033745 | 0.0 | 3.93 Comm | 0.045348 | 0.045348 | 0.045348 | 0.0 | 5.28 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.10 Other | | 0.1317 | | | 15.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 104451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104451 -342.9081 -342.9081 -162.77257 114.36141 -11.910567 -590.76856 -342.9081 0 104500 -342.91053 -342.91053 44.3902 51.712127 55.025126 26.433347 -342.91053 0 104600 -342.91066 -342.91066 0.10990082 -11.130079 6.5981884 4.8615928 -342.91066 0 104700 -342.91067 -342.91067 -0.66278697 -1.3765143 -0.83057124 0.21872459 -342.91067 0 104800 -342.91067 -342.91067 -0.36494173 -0.020003093 -0.55142037 -0.52340172 -342.91067 0 104895 -342.91067 -342.91067 0.0064396147 0.010610767 0.0018343146 0.006873763 -342.91067 0 Loop time of 0.440266 on 1 procs for 444 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.90809966 -342.910670058 -342.910670058 Force two-norm initial, final = 0.769391 4.92968e-05 Force max component initial, final = 0.732363 1.31497e-05 Final line search alpha, max atom move = 1 1.31497e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33475 | 0.33475 | 0.33475 | 0.0 | 76.03 Neigh | 0.037718 | 0.037718 | 0.037718 | 0.0 | 8.57 Comm | 0.024081 | 0.024081 | 0.024081 | 0.0 | 5.47 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.09 Other | | 0.04324 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 104895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104895 -342.98067 -342.98067 -166.37545 203.98288 -2.4555234 -700.6537 -342.98067 0 104900 -342.98172 -342.98172 -402.61614 -268.04626 -78.17979 -861.62235 -342.98172 0 105000 -342.9844 -342.9844 6.06524 9.8883812 2.7553897 5.5519492 -342.9844 0 105100 -342.98444 -342.98444 -0.93575045 -0.44034397 -1.9535278 -0.41337962 -342.98444 0 105200 -342.98444 -342.98444 2.0101086 3.1252987 2.3205733 0.58445379 -342.98444 0 105300 -342.98444 -342.98444 -0.085892618 0.0021380891 -0.22263225 -0.037183693 -342.98444 0 105400 -342.98444 -342.98444 -1.0062698e-05 -5.3817417e-05 -2.2758006e-05 4.638733e-05 -342.98444 0 105500 -342.98444 -342.98444 -1.8936938e-08 -6.3644926e-08 5.5970326e-08 -4.9136215e-08 -342.98444 0 105541 -342.98444 -342.98444 -1.1327958e-09 1.5653885e-09 7.5147603e-10 -5.7152519e-09 -342.98444 0 Loop time of 0.6267 on 1 procs for 646 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.980672023 -342.984436292 -342.984436292 Force two-norm initial, final = 0.931868 7.83078e-12 Force max component initial, final = 0.8684 7.08443e-12 Final line search alpha, max atom move = 1 7.08443e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50472 | 0.50472 | 0.50472 | 0.0 | 80.54 Neigh | 0.043279 | 0.043279 | 0.043279 | 0.0 | 6.91 Comm | 0.012897 | 0.012897 | 0.012897 | 0.0 | 2.06 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.09 Other | | 0.0651 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 105541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105541 -343.07644 -343.07644 -148.76666 317.25313 15.372247 -778.92537 -343.07644 0 105600 -343.08106 -343.08106 -57.753784 76.822319 -179.17937 -70.904301 -343.08106 0 105700 -343.08123 -343.08123 -4.1666804 5.0380592 -28.006855 10.468755 -343.08123 0 105800 -343.08124 -343.08124 -0.081244997 -0.18917238 0.0019873639 -0.056549972 -343.08124 0 105900 -343.08124 -343.08124 0.028687929 0.042293681 0.0029294539 0.040840652 -343.08124 0 106000 -343.08124 -343.08124 -0.0013316635 -0.0031068659 -0.0094169676 0.008528843 -343.08124 0 106100 -343.08124 -343.08124 -2.6779491e-05 -3.6771668e-05 -0.00023101839 0.00018745159 -343.08124 0 106200 -343.08124 -343.08124 -5.3138259e-07 -7.0524135e-07 -2.4434593e-06 1.5545529e-06 -343.08124 0 106300 -343.08124 -343.08124 8.7444951e-08 1.0716223e-07 7.9411041e-08 7.5761579e-08 -343.08124 0 106375 -343.08124 -343.08124 1.2434479e-08 9.7944046e-09 1.517977e-08 1.2329262e-08 -343.08124 0 Loop time of 0.801206 on 1 procs for 834 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.076441707 -343.081239524 -343.081239524 Force two-norm initial, final = 1.07219 2.74859e-11 Force max component initial, final = 0.965185 1.88071e-11 Final line search alpha, max atom move = 1 1.88071e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55536 | 0.55536 | 0.55536 | 0.0 | 69.32 Neigh | 0.041582 | 0.041582 | 0.041582 | 0.0 | 5.19 Comm | 0.048843 | 0.048843 | 0.048843 | 0.0 | 6.10 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.10 Other | | 0.1545 | | | 19.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106375 -343.19565 -343.19565 -86.854543 481.24792 48.460106 -790.27165 -343.19565 0 106400 -343.20004 -343.20004 -53.961182 -61.633394 -127.4701 27.219954 -343.20004 0 106500 -343.20067 -343.20067 1.6118112 6.8725565 -41.586746 39.549623 -343.20067 0 106600 -343.20072 -343.20072 -4.4884384 -4.7425307 -2.6911296 -6.0316549 -343.20072 0 106700 -343.20072 -343.20072 0.16101757 -0.063701968 -0.48959802 1.0363527 -343.20072 0 106800 -343.20072 -343.20072 -0.036099552 -0.078802938 -0.03190409 0.0024083724 -343.20072 0 106900 -343.20072 -343.20072 -0.18710202 -0.27655882 -0.23031937 -0.054427879 -343.20072 0 107000 -343.20072 -343.20072 -0.027588319 -0.035387579 -0.03355239 -0.013824989 -343.20072 0 107100 -343.20072 -343.20072 -0.089160893 -0.067432447 -0.1056948 -0.094355433 -343.20072 0 107200 -343.20072 -343.20072 0.00013115154 -0.00031945073 -0.0027461213 0.0034590267 -343.20072 0 107300 -343.20072 -343.20072 -1.8833189e-06 -1.9062807e-06 -2.2567689e-06 -1.4869071e-06 -343.20072 0 107400 -343.20072 -343.20072 -3.3111841e-08 -8.7259587e-08 7.1826173e-09 -1.9258553e-08 -343.20072 0 107500 -343.20072 -343.20072 4.7649308e-09 -2.9413262e-11 1.1519019e-08 2.8051866e-09 -343.20072 0 107545 -343.20072 -343.20072 -1.0524007e-09 -2.2404695e-09 -2.0759752e-09 1.1592427e-09 -343.20072 0 Loop time of 1.2725 on 1 procs for 1170 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.195648948 -343.200721047 -343.200721047 Force two-norm initial, final = 1.17631 4.84525e-12 Force max component initial, final = 0.979021 2.77388e-12 Final line search alpha, max atom move = 1 2.77388e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0524 | 1.0524 | 1.0524 | 0.0 | 82.71 Neigh | 0.058121 | 0.058121 | 0.058121 | 0.0 | 4.57 Comm | 0.037536 | 0.037536 | 0.037536 | 0.0 | 2.95 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.08 Other | | 0.1231 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 145 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107545 -343.33285 -343.33285 36.0099 728.52076 94.23648 -714.72754 -343.33285 0 107600 -343.33715 -343.33715 25.863721 18.907731 15.026211 43.657221 -343.33715 0 107700 -343.3373 -343.3373 4.8783819 2.2996543 14.271492 -1.9360006 -343.3373 0 107800 -343.33731 -343.33731 -1.6723399 0.89966745 -2.2993716 -3.6173156 -343.33731 0 107900 -343.33731 -343.33731 -0.12251621 0.077606365 -0.35380888 -0.091346122 -343.33731 0 108000 -343.33731 -343.33731 -0.079594771 -0.38935951 -0.08301533 0.23359052 -343.33731 0 108100 -343.33731 -343.33731 0.052367683 -0.12782059 0.10109135 0.18383229 -343.33731 0 108200 -343.33731 -343.33731 -0.08560274 -0.1042743 -0.048408595 -0.10412532 -343.33731 0 108300 -343.33731 -343.33731 -0.0052996544 -0.0084876458 -0.00042548922 -0.006985828 -343.33731 0 108400 -343.33731 -343.33731 -0.00013324007 0.0023010712 -0.0014489418 -0.0012518496 -343.33731 0 108491 -343.33731 -343.33731 3.5356319e-06 -2.6700116e-05 2.0641329e-05 1.6665683e-05 -343.33731 0 Loop time of 0.860322 on 1 procs for 946 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.332853715 -343.337310679 -343.337310679 Force two-norm initial, final = 1.29123 5.61286e-08 Force max component initial, final = 0.90238 3.30485e-08 Final line search alpha, max atom move = 1 3.30485e-08 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66085 | 0.66085 | 0.66085 | 0.0 | 76.81 Neigh | 0.080067 | 0.080067 | 0.080067 | 0.0 | 9.31 Comm | 0.048552 | 0.048552 | 0.048552 | 0.0 | 5.64 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.03 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.10 Other | | 0.06975 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 108491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108491 -343.478 -343.478 171.04096 970.80993 133.85621 -591.54326 -343.478 0 108500 -343.48064 -343.48064 -72.415697 18.635832 -16.198632 -219.68429 -343.48064 0 108600 -343.48146 -343.48146 2.6335884 -4.1170858 -32.418181 44.436032 -343.48146 0 108700 -343.48149 -343.48149 1.864557 2.26182 1.4117987 1.9200522 -343.48149 0 108800 -343.4815 -343.4815 -1.1748881 -0.79283295 -1.5369386 -1.1948928 -343.4815 0 108900 -343.4815 -343.4815 0.018300063 0.046456727 0.038673359 -0.030229896 -343.4815 0 109000 -343.4815 -343.4815 0.0087177208 -0.02371019 0.0030453835 0.046817969 -343.4815 0 109048 -343.4815 -343.4815 0.0041941157 0.0083826423 -0.0082763618 0.012476067 -343.4815 0 Loop time of 0.577113 on 1 procs for 557 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.477999034 -343.481496932 -343.481496932 Force two-norm initial, final = 1.43145 3.35603e-05 Force max component initial, final = 1.20247 1.54641e-05 Final line search alpha, max atom move = 1 1.54641e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44337 | 0.44337 | 0.44337 | 0.0 | 76.82 Neigh | 0.056672 | 0.056672 | 0.056672 | 0.0 | 9.82 Comm | 0.027913 | 0.027913 | 0.027913 | 0.0 | 4.84 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.09 Other | | 0.04852 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 117 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109048 -343.61778 -343.61778 122.95297 830.24154 128.62835 -590.01097 -343.61778 0 109100 -343.62119 -343.62119 -6.9242788 -2.9643412 -16.288493 -1.5200018 -343.62119 0 109200 -343.62129 -343.62129 4.7897883 3.0588991 7.8872751 3.4231906 -343.62129 0 109300 -343.6213 -343.6213 0.072636683 0.080234784 0.097441052 0.040234213 -343.6213 0 109400 -343.6213 -343.6213 0.0013939405 0.033585737 -0.0042268865 -0.025177029 -343.6213 0 109500 -343.6213 -343.6213 0.00032055142 -0.0014906662 0.00015498643 0.002297334 -343.6213 0 109600 -343.6213 -343.6213 3.1868975e-05 -8.3064808e-05 -2.6831951e-05 0.00020550368 -343.6213 0 109700 -343.6213 -343.6213 9.2993656e-09 -3.2210474e-07 -2.7756615e-07 6.2756899e-07 -343.6213 0 109800 -343.6213 -343.6213 -7.7991342e-09 -8.4672364e-09 -1.0844316e-08 -4.0858497e-09 -343.6213 0 109804 -343.6213 -343.6213 -3.3942367e-09 -1.8793396e-08 -1.1868565e-09 9.797542e-09 -343.6213 0 Loop time of 0.688064 on 1 procs for 756 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.617779247 -343.621296375 -343.621296375 Force two-norm initial, final = 1.28724 3.73159e-11 Force max component initial, final = 1.02851 2.32641e-11 Final line search alpha, max atom move = 1 2.32641e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52082 | 0.52082 | 0.52082 | 0.0 | 75.69 Neigh | 0.037933 | 0.037933 | 0.037933 | 0.0 | 5.51 Comm | 0.044023 | 0.044023 | 0.044023 | 0.0 | 6.40 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.10 Other | | 0.08441 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 109804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109804 -343.74242 -343.74242 -244.08359 24.469489 78.864267 -835.58453 -343.74242 0 109900 -343.74923 -343.74923 0.50125209 -2.0881647 -3.3741727 6.9660937 -343.74923 0 110000 -343.74933 -343.74933 -6.4845175 -5.2029785 -9.3258266 -4.9247474 -343.74933 0 110100 -343.74934 -343.74934 0.18507715 0.19369107 0.26897081 0.092569581 -343.74934 0 110200 -343.74934 -343.74934 0.015581663 -0.19410942 0.04825525 0.19259916 -343.74934 0 110300 -343.74934 -343.74934 0.0017195907 0.0034816359 0.0010600308 0.00061710551 -343.74934 0 110352 -343.74934 -343.74934 0.00021005194 0.00024901783 -0.00044725996 0.00082839796 -343.74934 0 Loop time of 0.533665 on 1 procs for 548 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.7424225 -343.749337397 -343.749337397 Force two-norm initial, final = 1.08187 1.66153e-06 Force max component initial, final = 1.03525 1.02667e-06 Final line search alpha, max atom move = 1 1.02667e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39829 | 0.39829 | 0.39829 | 0.0 | 74.63 Neigh | 0.04951 | 0.04951 | 0.04951 | 0.0 | 9.28 Comm | 0.027802 | 0.027802 | 0.027802 | 0.0 | 5.21 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.09 Other | | 0.05747 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2498 ave 2498 max 2498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 110352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110352 -343.85404 -343.85404 -611.45538 -813.55189 50.085432 -1070.8997 -343.85404 0 110400 -343.86457 -343.86457 -21.449959 -21.534433 -28.582178 -14.233266 -343.86457 0 110500 -343.86492 -343.86492 41.166289 86.838833 4.5723595 32.087675 -343.86492 0 110600 -343.86496 -343.86496 2.0755261 -1.7820316 8.4292039 -0.42059387 -343.86496 0 110700 -343.86497 -343.86497 0.40477733 0.43788958 0.35498478 0.42145762 -343.86497 0 110800 -343.86497 -343.86497 0.010273795 0.029737571 0.047139935 -0.046056123 -343.86497 0 110900 -343.86497 -343.86497 0.098029935 0.0043731708 -0.036891245 0.32660788 -343.86497 0 111000 -343.86497 -343.86497 0.016295362 0.037278104 0.08922716 -0.077619178 -343.86497 0 111009 -343.86497 -343.86497 -0.015549666 0.0019908142 0.0043838814 -0.053023694 -343.86497 0 Loop time of 0.644799 on 1 procs for 657 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.854035693 -343.864965342 -343.864965342 Force two-norm initial, final = 1.70835 9.22798e-05 Force max component initial, final = 1.32652 6.56769e-05 Final line search alpha, max atom move = 1 6.56769e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46913 | 0.46913 | 0.46913 | 0.0 | 72.76 Neigh | 0.084737 | 0.084737 | 0.084737 | 0.0 | 13.14 Comm | 0.025604 | 0.025604 | 0.025604 | 0.0 | 3.97 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.10 Other | | 0.06459 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 111009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111009 -343.9531 -343.9531 -662.55692 -1040.3254 79.102803 -1026.4482 -343.9531 0 111100 -343.96342 -343.96342 76.92304 56.829716 115.74126 58.198138 -343.96342 0 111200 -343.96363 -343.96363 -4.1076202 -1.2216917 -9.7439131 -1.3572559 -343.96363 0 111300 -343.96364 -343.96364 -0.059143088 0.048853119 -0.055170152 -0.17111223 -343.96364 0 111400 -343.96364 -343.96364 -0.27694494 -0.45747933 -0.1287705 -0.24458499 -343.96364 0 111500 -343.96364 -343.96364 -0.13043002 -0.11709135 -0.018091524 -0.25610718 -343.96364 0 111600 -343.96364 -343.96364 -0.039155321 -0.030819677 0.051201326 -0.13784761 -343.96364 0 111700 -343.96364 -343.96364 -0.036822067 -0.0051709929 -0.023238148 -0.082057058 -343.96364 0 111800 -343.96364 -343.96364 -0.00019409217 -0.0028448519 0.0025925865 -0.00033001105 -343.96364 0 111900 -343.96364 -343.96364 -0.00013079364 -0.00032646249 9.5389516e-05 -0.00016130796 -343.96364 0 111989 -343.96364 -343.96364 -5.870765e-07 -2.486181e-06 1.3148035e-06 -5.8985201e-07 -343.96364 0 Loop time of 0.864461 on 1 procs for 980 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.953100427 -343.963637402 -343.963637402 Force two-norm initial, final = 1.84837 4.03768e-09 Force max component initial, final = 1.28796 3.0782e-09 Final line search alpha, max atom move = 1 3.0782e-09 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64473 | 0.64473 | 0.64473 | 0.0 | 74.58 Neigh | 0.072851 | 0.072851 | 0.072851 | 0.0 | 8.43 Comm | 0.049131 | 0.049131 | 0.049131 | 0.0 | 5.68 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.10 Other | | 0.09671 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 111989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111989 -344.02812 -344.02812 -520.85323 -904.87608 139.81301 -797.49662 -344.02812 0 112000 -344.03364 -344.03364 -41.401392 -115.63726 -137.18322 128.61631 -344.03364 0 112100 -344.03504 -344.03504 -1.3190837 -4.2545119 -0.96758683 1.2648475 -344.03504 0 112200 -344.03507 -344.03507 1.1600914 0.81561515 0.18902504 2.475634 -344.03507 0 112300 -344.03507 -344.03507 0.043659733 0.16056416 0.085466798 -0.11505176 -344.03507 0 112400 -344.03507 -344.03507 -0.0023155956 -0.011267961 -0.0082215234 0.012542698 -344.03507 0 112500 -344.03507 -344.03507 -0.00081353439 -0.00067209908 -0.00067216635 -0.0010963377 -344.03507 0 112600 -344.03507 -344.03507 -7.7398619e-07 -3.6732031e-06 9.3616902e-06 -8.0104457e-06 -344.03507 0 112700 -344.03507 -344.03507 -1.4903475e-07 -1.7659802e-07 -2.0082413e-07 -6.9682104e-08 -344.03507 0 112750 -344.03507 -344.03507 4.9468145e-09 5.6243244e-08 6.1718468e-08 -1.0312127e-07 -344.03507 0 Loop time of 0.717636 on 1 procs for 761 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.028124399 -344.035073543 -344.035073543 Force two-norm initial, final = 1.5303 3.20659e-10 Force max component initial, final = 1.11965 1.27586e-10 Final line search alpha, max atom move = 1 1.27586e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57152 | 0.57152 | 0.57152 | 0.0 | 79.64 Neigh | 0.045134 | 0.045134 | 0.045134 | 0.0 | 6.29 Comm | 0.014734 | 0.014734 | 0.014734 | 0.0 | 2.05 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.09 Other | | 0.08546 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112750 -344.0713 -344.0713 -300.54762 -653.31429 216.46183 -464.79039 -344.0713 0 112800 -344.07412 -344.07412 -19.966541 -17.538167 4.5445335 -46.905988 -344.07412 0 112900 -344.07425 -344.07425 -4.2351261 -4.9264247 -5.160314 -2.6186395 -344.07425 0 113000 -344.07428 -344.07428 0.01695552 0.84919587 -0.17223934 -0.62608997 -344.07428 0 113100 -344.07428 -344.07428 0.13466366 -0.018093555 0.27356223 0.14852229 -344.07428 0 113200 -344.07428 -344.07428 0.58606875 0.43354807 0.70521732 0.61944086 -344.07428 0 113300 -344.07428 -344.07428 0.0069428035 0.017001394 0.010722521 -0.0068955051 -344.07428 0 113400 -344.07428 -344.07428 0.010614381 0.014692072 -0.022863135 0.040014205 -344.07428 0 113500 -344.07428 -344.07428 0.0021487455 -0.00096913986 0.0029218658 0.0044935105 -344.07428 0 113593 -344.07428 -344.07428 2.6884433e-06 -7.8697855e-06 3.6200445e-05 -2.026533e-05 -344.07428 0 Loop time of 0.769281 on 1 procs for 843 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.071300444 -344.0742802 -344.0742802 Force two-norm initial, final = 1.04337 5.24857e-08 Force max component initial, final = 0.808033 4.47397e-08 Final line search alpha, max atom move = 1 4.47397e-08 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59285 | 0.59285 | 0.59285 | 0.0 | 77.07 Neigh | 0.054151 | 0.054151 | 0.054151 | 0.0 | 7.04 Comm | 0.015658 | 0.015658 | 0.015658 | 0.0 | 2.04 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.10 Other | | 0.1057 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 113593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113593 -344.08191 -344.08191 -31.666557 -356.05593 308.48435 -47.428094 -344.08191 0 113600 -344.08258 -344.08258 -251.18405 -304.33369 -142.27417 -306.9443 -344.08258 0 113700 -344.0828 -344.0828 5.853181 16.265093 1.8073803 -0.51293042 -344.0828 0 113800 -344.08282 -344.08282 -3.6875235 0.93375728 -6.1418174 -5.8545102 -344.08282 0 113900 -344.08282 -344.08282 -0.73159691 -0.54718721 -0.62953031 -1.0180732 -344.08282 0 114000 -344.08282 -344.08282 -0.39573783 -0.86548514 -0.27247936 -0.049249013 -344.08282 0 114100 -344.08282 -344.08282 -0.034340611 -0.045210841 -0.017719953 -0.04009104 -344.08282 0 114119 -344.08282 -344.08282 -0.0045107688 -0.0010456978 -0.0061665458 -0.0063200628 -344.08282 0 Loop time of 0.559743 on 1 procs for 526 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.081909454 -344.082823931 -344.082823931 Force two-norm initial, final = 0.593359 1.22953e-05 Force max component initial, final = 0.44027 7.81485e-06 Final line search alpha, max atom move = 1 7.81485e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41831 | 0.41831 | 0.41831 | 0.0 | 74.73 Neigh | 0.03676 | 0.03676 | 0.03676 | 0.0 | 6.57 Comm | 0.048379 | 0.048379 | 0.048379 | 0.0 | 8.64 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.09 Other | | 0.05564 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 114119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114119 -344.06031 -344.06031 184.56911 75.941081 185.99799 291.76825 -344.06031 0 114200 -344.06108 -344.06108 4.3311401 16.757408 -5.2887024 1.5247146 -344.06108 0 114300 -344.06109 -344.06109 0.59970313 2.4751968 0.16055217 -0.83663956 -344.06109 0 114400 -344.06109 -344.06109 -0.62890333 -1.1718475 -0.86373339 0.14887093 -344.06109 0 114500 -344.06109 -344.06109 0.0026269327 0.0067219634 0.00021583547 0.00094299931 -344.06109 0 114600 -344.06109 -344.06109 0.00039811247 0.0097709195 -0.0050270857 -0.0035494964 -344.06109 0 114700 -344.06109 -344.06109 -7.4506447e-05 -8.670221e-05 -8.7102777e-05 -4.9714352e-05 -344.06109 0 114800 -344.06109 -344.06109 6.5524277e-11 -5.0276434e-08 1.7692837e-08 3.278017e-08 -344.06109 0 114858 -344.06109 -344.06109 -9.2754866e-10 -2.1439733e-09 -5.2767675e-10 -1.1099593e-10 -344.06109 0 Loop time of 0.792811 on 1 procs for 739 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.060313821 -344.061087117 -344.061087117 Force two-norm initial, final = 0.450287 1.02655e-11 Force max component initial, final = 0.360769 2.65153e-12 Final line search alpha, max atom move = 1 2.65153e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62952 | 0.62952 | 0.62952 | 0.0 | 79.40 Neigh | 0.019991 | 0.019991 | 0.019991 | 0.0 | 2.52 Comm | 0.043936 | 0.043936 | 0.043936 | 0.0 | 5.54 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.10 Other | | 0.09842 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 71 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114858 -344.03868 -344.03868 221.13072 -135.37087 443.91258 354.85046 -344.03868 0 114900 -344.03992 -344.03992 16.208341 7.339188 24.110397 17.175438 -344.03992 0 115000 -344.03997 -344.03997 7.0254847 5.4625122 5.1660566 10.447885 -344.03997 0 115100 -344.03997 -344.03997 -0.032795698 -0.15683752 0.072356402 -0.013905981 -344.03997 0 115200 -344.03997 -344.03997 0.29041278 0.25514463 0.41365091 0.2024428 -344.03997 0 115300 -344.03997 -344.03997 -0.00069167159 -0.0017789265 -0.0010503143 0.00075422601 -344.03997 0 115400 -344.03997 -344.03997 -3.445224e-05 -3.6097311e-05 -2.5014498e-05 -4.2244909e-05 -344.03997 0 115500 -344.03997 -344.03997 8.0853983e-07 -5.838693e-06 8.5464108e-06 -2.8209839e-07 -344.03997 0 115595 -344.03997 -344.03997 2.0142611e-08 -4.0490173e-07 2.6750887e-07 1.9782069e-07 -344.03997 0 Loop time of 0.809362 on 1 procs for 737 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.038683377 -344.039974102 -344.039974102 Force two-norm initial, final = 0.734386 6.51425e-10 Force max component initial, final = 0.548973 5.00987e-10 Final line search alpha, max atom move = 1 5.00987e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63097 | 0.63097 | 0.63097 | 0.0 | 77.96 Neigh | 0.035386 | 0.035386 | 0.035386 | 0.0 | 4.37 Comm | 0.028336 | 0.028336 | 0.028336 | 0.0 | 3.50 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.01651 | 0.01651 | 0.01651 | 0.0 | 2.04 Other | | 0.098 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 115595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115595 -343.99774 -343.99774 288.22051 -87.63629 490.24117 462.05667 -343.99774 0 115600 -343.99836 -343.99836 283.27923 96.327227 -39.67562 793.1861 -343.99836 0 115700 -343.99961 -343.99961 -0.53041697 -1.6673754 -0.78142849 0.85755295 -343.99961 0 115800 -343.99961 -343.99961 0.13818927 -0.067672424 0.39410484 0.088135394 -343.99961 0 115900 -343.99961 -343.99961 -0.0078670852 0.23490603 -0.18269743 -0.075809861 -343.99961 0 116000 -343.99961 -343.99961 0.085111111 0.031500822 -0.023191186 0.2470237 -343.99961 0 116100 -343.99961 -343.99961 0.055875524 0.025323911 0.00085705087 0.14144561 -343.99961 0 116200 -343.99961 -343.99961 0.085467831 0.042997745 0.023330873 0.19007488 -343.99961 0 116300 -343.99961 -343.99961 -0.65616248 -0.64013656 -0.50314493 -0.82520596 -343.99961 0 116400 -343.99961 -343.99961 -0.00010784832 -0.00079030518 -0.00070013435 0.0011668946 -343.99961 0 116500 -343.99961 -343.99961 -3.3407354e-05 0.00010712511 0.00011855945 -0.00032590662 -343.99961 0 116575 -343.99961 -343.99961 2.7020813e-06 3.3479419e-06 3.2987063e-06 1.4595956e-06 -343.99961 0 Loop time of 1.01636 on 1 procs for 980 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.997739386 -343.999609842 -343.999609842 Force two-norm initial, final = 0.85582 2.85373e-08 Force max component initial, final = 0.606373 6.04145e-09 Final line search alpha, max atom move = 1 6.04145e-09 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81138 | 0.81138 | 0.81138 | 0.0 | 79.83 Neigh | 0.038946 | 0.038946 | 0.038946 | 0.0 | 3.83 Comm | 0.032402 | 0.032402 | 0.032402 | 0.0 | 3.19 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.11 Other | | 0.1323 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116575 -343.94234 -343.94234 334.58075 -59.828374 536.1515 527.41911 -343.94234 0 116600 -343.94441 -343.94441 -13.917884 -6.6890128 -10.054871 -25.009768 -343.94441 0 116700 -343.94462 -343.94462 -1.6280879 -1.7040747 -1.7127571 -1.4674319 -343.94462 0 116800 -343.94462 -343.94462 -0.31022961 -0.30724436 -0.19009078 -0.43335368 -343.94462 0 116900 -343.94462 -343.94462 -0.048184377 -0.054152023 -0.056868848 -0.033532259 -343.94462 0 117000 -343.94462 -343.94462 -3.8628124e-05 0.0074244252 -0.0094899283 0.0019496187 -343.94462 0 117100 -343.94462 -343.94462 0.003267498 -0.00062453581 0.010397416 2.961347e-05 -343.94462 0 117200 -343.94462 -343.94462 -1.6697483e-05 -1.157202e-05 -2.8809671e-05 -9.7107574e-06 -343.94462 0 117300 -343.94462 -343.94462 -1.4260552e-07 -3.9526041e-08 -2.2718578e-07 -1.6110473e-07 -343.94462 0 117400 -343.94462 -343.94462 4.1220429e-10 3.9371361e-10 1.1064615e-09 -2.6356226e-10 -343.94462 0 117478 -343.94462 -343.94462 1.1390987e-09 -1.3700293e-09 -5.0642082e-09 9.8515336e-09 -343.94462 0 Loop time of 0.928508 on 1 procs for 903 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.942339562 -343.944618784 -343.944618784 Force two-norm initial, final = 0.950548 1.39067e-11 Force max component initial, final = 0.663309 1.21889e-11 Final line search alpha, max atom move = 1 1.21889e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78353 | 0.78353 | 0.78353 | 0.0 | 84.39 Neigh | 0.037114 | 0.037114 | 0.037114 | 0.0 | 4.00 Comm | 0.019358 | 0.019358 | 0.019358 | 0.0 | 2.08 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.10 Other | | 0.08734 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117478 -343.87867 -343.87867 333.3741 -65.144197 533.68456 531.58195 -343.87867 0 117500 -343.88078 -343.88078 38.78944 15.346936 9.3308512 91.690532 -343.88078 0 117600 -343.88094 -343.88094 3.8054701 -2.156394 4.2569676 9.3158368 -343.88094 0 117700 -343.88094 -343.88094 -0.5296525 -0.10414363 -0.6407855 -0.84402837 -343.88094 0 117800 -343.88094 -343.88094 -0.0071764997 -0.010399962 -0.0049195801 -0.0062099574 -343.88094 0 117900 -343.88094 -343.88094 7.2527155e-06 7.502786e-06 5.6704489e-06 8.5849117e-06 -343.88094 0 117906 -343.88094 -343.88094 0.00022577054 0.00026343841 0.00023552393 0.00017834928 -343.88094 0 Loop time of 0.434743 on 1 procs for 428 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.878673695 -343.880944898 -343.880944898 Force two-norm initial, final = 0.952121 4.91344e-07 Force max component initial, final = 0.660433 3.26183e-07 Final line search alpha, max atom move = 1 3.26183e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29572 | 0.29572 | 0.29572 | 0.0 | 68.02 Neigh | 0.039775 | 0.039775 | 0.039775 | 0.0 | 9.15 Comm | 0.041332 | 0.041332 | 0.041332 | 0.0 | 9.51 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.11 Other | | 0.05735 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117906 -343.81567 -343.81567 270.77203 -110.93817 460.44861 462.80564 -343.81567 0 118000 -343.8174 -343.8174 -24.431205 -13.272991 -24.018878 -36.001747 -343.8174 0 118100 -343.81742 -343.81742 -0.57819499 -1.2776493 -0.0077345972 -0.44920105 -343.81742 0 118200 -343.81742 -343.81742 -0.027112594 -0.49083871 0.41411866 -0.0046177369 -343.81742 0 118300 -343.81742 -343.81742 0.018022393 0.023712597 0.011629203 0.018725379 -343.81742 0 118400 -343.81742 -343.81742 0.02715816 0.03976619 -0.065767832 0.10747612 -343.81742 0 118500 -343.81742 -343.81742 0.0031517704 0.0014738696 0.0023456025 0.0056358392 -343.81742 0 118600 -343.81742 -343.81742 0.0013602038 -0.0066643928 0.0082262846 0.0025187197 -343.81742 0 118700 -343.81742 -343.81742 2.0235393e-05 3.7103026e-05 0.00012733535 -0.00010373219 -343.81742 0 118800 -343.81742 -343.81742 -1.6914959e-09 2.9351207e-08 2.7343275e-08 -6.1768969e-08 -343.81742 0 118900 -343.81742 -343.81742 -4.0911402e-10 9.6711978e-09 -5.2628896e-09 -5.6356503e-09 -343.81742 0 118978 -343.81742 -343.81742 -1.1662957e-09 -3.666129e-09 1.3403671e-09 -1.1731252e-09 -343.81742 0 Loop time of 0.915364 on 1 procs for 1072 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.815672412 -343.817421194 -343.817421194 Force two-norm initial, final = 0.833134 5.21284e-12 Force max component initial, final = 0.572881 4.54037e-12 Final line search alpha, max atom move = 1 4.54037e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74452 | 0.74452 | 0.74452 | 0.0 | 81.34 Neigh | 0.035833 | 0.035833 | 0.035833 | 0.0 | 3.91 Comm | 0.019213 | 0.019213 | 0.019213 | 0.0 | 2.10 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.03 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.11 Other | | 0.1146 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 118978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118978 -343.76337 -343.76337 216.82246 -112.17035 382.50274 380.13499 -343.76337 0 119000 -343.76438 -343.76438 -56.552143 -11.837366 -72.898771 -84.920294 -343.76438 0 119100 -343.76453 -343.76453 -16.726776 -38.88449 7.6893399 -18.985178 -343.76453 0 119200 -343.76454 -343.76454 0.08023933 -0.84459332 1.4488865 -0.36357515 -343.76454 0 119300 -343.76454 -343.76454 -0.11807952 -0.20948751 -0.05050565 -0.094245396 -343.76454 0 119400 -343.76454 -343.76454 -0.027205819 0.12236146 -0.052202463 -0.15177646 -343.76454 0 119500 -343.76454 -343.76454 0.034008294 0.088097859 0.015183981 -0.001256956 -343.76454 0 119600 -343.76454 -343.76454 0.0084454896 0.0091761672 0.0071560974 0.0090042043 -343.76454 0 119700 -343.76454 -343.76454 -0.00060470987 -0.00060889278 -0.0005651073 -0.00064012954 -343.76454 0 119800 -343.76454 -343.76454 -3.2029232e-08 -2.9893493e-08 -3.9269557e-08 -2.6924645e-08 -343.76454 0 119900 -343.76454 -343.76454 2.4212955e-08 3.515676e-08 1.2306621e-08 2.5175485e-08 -343.76454 0 119990 -343.76454 -343.76454 1.9386113e-09 5.6197608e-09 3.0921e-10 -1.1313681e-10 -343.76454 0 Loop time of 0.711495 on 1 procs for 1012 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.763370449 -343.76454146 -343.76454146 Force two-norm initial, final = 0.691923 7.70913e-12 Force max component initial, final = 0.473596 6.96107e-12 Final line search alpha, max atom move = 1 6.96107e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51353 | 0.51353 | 0.51353 | 0.0 | 72.18 Neigh | 0.064884 | 0.064884 | 0.064884 | 0.0 | 9.12 Comm | 0.029912 | 0.029912 | 0.029912 | 0.0 | 4.20 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.03 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.13 Other | | 0.1021 | | | 14.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119990 -343.72919 -343.72919 182.48558 -52.75073 300.58387 299.62361 -343.72919 0 120000 -343.7297 -343.7297 -9.0119133 -28.279964 -15.171248 16.415472 -343.7297 0 120100 -343.72987 -343.72987 -12.36731 -14.261006 -16.175945 -6.6649787 -343.72987 0 120200 -343.72988 -343.72988 -0.073105771 -0.20580626 -0.16002377 0.14651271 -343.72988 0 120300 -343.72988 -343.72988 0.15643991 0.15876646 0.074806096 0.23574719 -343.72988 0 120400 -343.72988 -343.72988 -0.0013773763 -0.01150206 0.0068471859 0.00052274493 -343.72988 0 120500 -343.72988 -343.72988 -0.00013987854 -0.0021461761 0.001375477 0.00035106347 -343.72988 0 120600 -343.72988 -343.72988 -2.0406781e-06 -6.0818802e-05 4.5286637e-05 9.4101305e-06 -343.72988 0 120660 -343.72988 -343.72988 -2.9666584e-06 -6.1330649e-05 1.9343404e-05 3.308727e-05 -343.72988 0 Loop time of 0.274701 on 1 procs for 670 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 = -343.729187137 -343.729880095 -343.729880095 Force two-norm initial, final = 0.536754 9.2995e-08 Force max component initial, final = 0.372247 7.59762e-08 Final line search alpha, max atom move = 1 7.59762e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21355 | 0.21355 | 0.21355 | 0.0 | 77.74 Neigh | 0.014249 | 0.014249 | 0.014249 | 0.0 | 5.19 Comm | 0.011421 | 0.011421 | 0.011421 | 0.0 | 4.16 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.05 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.20 Other | | 0.03478 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 120660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120660 -343.71605 -343.71605 105.52509 -3.6334 140.37849 179.83017 -343.71605 0 120700 -343.71631 -343.71631 -9.1743066 6.156378 -19.032802 -14.646496 -343.71631 0 120800 -343.71632 -343.71632 -16.075579 -9.3997432 -17.753369 -21.073626 -343.71632 0 120900 -343.71632 -343.71632 0.44960969 -0.80538328 1.6101204 0.54409192 -343.71632 0 121000 -343.71632 -343.71632 0.086076207 0.19571042 0.058160737 0.0043574682 -343.71632 0 121100 -343.71632 -343.71632 5.3975638e-05 0.0015501887 0.0014269823 -0.0028152441 -343.71632 0 121138 -343.71632 -343.71632 -4.7505305e-05 -0.00010237427 -1.128874e-06 -3.9012772e-05 -343.71632 0 Loop time of 0.211366 on 1 procs for 478 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 = -343.716054358 -343.716322883 -343.716322883 Force two-norm initial, final = 0.287598 3.65602e-07 Force max component initial, final = 0.222744 1.26822e-07 Final line search alpha, max atom move = 1 1.26822e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16384 | 0.16384 | 0.16384 | 0.0 | 77.51 Neigh | 0.011286 | 0.011286 | 0.011286 | 0.0 | 5.34 Comm | 0.0088081 | 0.0088081 | 0.0088081 | 0.0 | 4.17 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.06 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.20 Other | | 0.02688 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 121138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121138 -343.72374 -343.72374 -24.235059 1.4165109 -91.144154 17.022467 -343.72374 0 121200 -343.72384 -343.72384 -2.2350054 -0.19094745 -4.77374 -1.7403289 -343.72384 0 121300 -343.72385 -343.72385 -0.014462967 -0.11541576 0.056012394 0.016014464 -343.72385 0 121400 -343.72385 -343.72385 -0.0031665762 0.009331355 0.10542127 -0.12425235 -343.72385 0 121500 -343.72385 -343.72385 -0.00017583323 0.00068740527 -0.0011468118 -6.8093204e-05 -343.72385 0 121600 -343.72385 -343.72385 4.7880417e-06 -6.3875974e-06 1.0403493e-05 1.0348229e-05 -343.72385 0 121700 -343.72385 -343.72385 7.4579758e-08 -1.7403745e-07 -3.6498646e-08 4.3427537e-07 -343.72385 0 121800 -343.72385 -343.72385 1.3299597e-09 1.6268874e-09 2.3375713e-10 2.1292345e-09 -343.72385 0 121872 -343.72385 -343.72385 5.4079587e-09 2.3519205e-08 -7.9653315e-10 -6.4987955e-09 -343.72385 0 Loop time of 0.32688 on 1 procs for 734 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.723739306 -343.723847593 -343.723847593 Force two-norm initial, final = 0.120791 3.07476e-11 Force max component initial, final = 0.112906 2.9133e-11 Final line search alpha, max atom move = 1 2.9133e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26082 | 0.26082 | 0.26082 | 0.0 | 79.79 Neigh | 0.009377 | 0.009377 | 0.009377 | 0.0 | 2.87 Comm | 0.012121 | 0.012121 | 0.012121 | 0.0 | 3.71 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.04 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.20 Other | | 0.04378 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 121872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121872 -343.75194 -343.75194 -116.59222 33.631791 -269.35978 -114.04868 -343.75194 0 121900 -343.75225 -343.75225 -1.5909789 -0.20430333 -2.9740505 -1.5945829 -343.75225 0 122000 -343.75226 -343.75226 -0.64541488 -1.1074591 -0.44331167 -0.38547392 -343.75226 0 122100 -343.75226 -343.75226 0.80319414 1.1450251 1.9137922 -0.64923486 -343.75226 0 122200 -343.75226 -343.75226 -0.021701891 0.27857826 -0.17101813 -0.17266581 -343.75226 0 122300 -343.75226 -343.75226 0.0029809878 0.06679296 -0.08442887 0.026578874 -343.75226 0 122400 -343.75226 -343.75226 0.0013417336 -0.0048769128 0.0050508622 0.0038512515 -343.75226 0 122420 -343.75226 -343.75226 -0.0083736749 -0.0051918756 -0.015784489 -0.0041446599 -343.75226 0 Loop time of 0.245897 on 1 procs for 548 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 = -343.751942336 -343.752263564 -343.752263564 Force two-norm initial, final = 0.37061 3.34983e-05 Force max component initial, final = 0.333662 1.95546e-05 Final line search alpha, max atom move = 1 1.95546e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19799 | 0.19799 | 0.19799 | 0.0 | 80.52 Neigh | 0.0064008 | 0.0064008 | 0.0064008 | 0.0 | 2.60 Comm | 0.0096176 | 0.0096176 | 0.0096176 | 0.0 | 3.91 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.05 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.21 Other | | 0.03127 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122420 -343.79837 -343.79837 -166.99592 75.843166 -368.81223 -208.01868 -343.79837 0 122500 -343.79907 -343.79907 2.4809345 0.67909094 4.095516 2.6681965 -343.79907 0 122600 -343.79907 -343.79907 0.62085649 1.1710686 0.17333663 0.51816428 -343.79907 0 122700 -343.79907 -343.79907 0.10587025 0.032038957 0.21730994 0.06826184 -343.79907 0 122800 -343.79907 -343.79907 0.5391377 0.50473345 0.64423722 0.46844244 -343.79907 0 122900 -343.79907 -343.79907 -0.03293073 -0.052321045 0.002179305 -0.048650449 -343.79907 0 122986 -343.79907 -343.79907 -0.0022795269 -0.0030773899 -0.0029541673 -0.00080702336 -343.79907 0 Loop time of 0.56486 on 1 procs for 566 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.798367046 -343.799070644 -343.799070644 Force two-norm initial, final = 0.54171 6.51414e-06 Force max component initial, final = 0.456799 3.81025e-06 Final line search alpha, max atom move = 1 3.81025e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41504 | 0.41504 | 0.41504 | 0.0 | 73.48 Neigh | 0.0096314 | 0.0096314 | 0.0096314 | 0.0 | 1.71 Comm | 0.02188 | 0.02188 | 0.02188 | 0.0 | 3.87 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.12 Other | | 0.1175 | | | 20.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 122986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122986 -343.85626 -343.85626 -229.78849 65.888801 -454.15573 -301.09853 -343.85626 0 123000 -343.85732 -343.85732 -47.087781 114.15124 -136.71994 -118.69464 -343.85732 0 123100 -343.85744 -343.85744 1.0824758 0.74724256 0.66056902 1.8396158 -343.85744 0 123200 -343.85744 -343.85744 0.043023197 0.20045089 0.1984632 -0.26984449 -343.85744 0 123300 -343.85744 -343.85744 0.092264066 0.15770325 -0.0019784404 0.12106738 -343.85744 0 123400 -343.85744 -343.85744 -0.0024005325 0.014951499 -0.023416462 0.0012633662 -343.85744 0 123500 -343.85744 -343.85744 -0.00050353625 0.002722887 -0.005069502 0.00083600629 -343.85744 0 123520 -343.85744 -343.85744 -0.0062466348 -0.005878529 -0.0037784532 -0.0090829222 -343.85744 0 Loop time of 0.543214 on 1 procs for 534 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.856257431 -343.857440348 -343.857440348 Force two-norm initial, final = 0.691976 1.42008e-05 Force max component initial, final = 0.56241 1.12463e-05 Final line search alpha, max atom move = 1 1.12463e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4186 | 0.4186 | 0.4186 | 0.0 | 77.06 Neigh | 0.031457 | 0.031457 | 0.031457 | 0.0 | 5.79 Comm | 0.019006 | 0.019006 | 0.019006 | 0.0 | 3.50 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.11 Other | | 0.07339 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 123520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123520 -343.91537 -343.91537 -288.50181 25.882512 -517.48016 -373.90777 -343.91537 0 123600 -343.91696 -343.91696 -3.2519267 -1.4829772 -2.4688533 -5.8039496 -343.91696 0 123700 -343.91697 -343.91697 -0.21216092 -0.19971903 -1.0694553 0.6326916 -343.91697 0 123800 -343.91697 -343.91697 0.89739245 0.82281947 0.61887557 1.2504823 -343.91697 0 123900 -343.91697 -343.91697 0.0041238753 0.03175688 -0.014481408 -0.0049038459 -343.91697 0 124000 -343.91697 -343.91697 0.0011566687 0.0042174835 0.0041101481 -0.0048576255 -343.91697 0 124094 -343.91697 -343.91697 1.7843e-05 3.110446e-05 2.1189842e-05 1.2346966e-06 -343.91697 0 Loop time of 0.611117 on 1 procs for 574 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.91537102 -343.9169734 -343.9169734 Force two-norm initial, final = 0.805704 5.29152e-08 Force max component initial, final = 0.640699 3.84932e-08 Final line search alpha, max atom move = 1 3.84932e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44824 | 0.44824 | 0.44824 | 0.0 | 73.35 Neigh | 0.050006 | 0.050006 | 0.050006 | 0.0 | 8.18 Comm | 0.028431 | 0.028431 | 0.028431 | 0.0 | 4.65 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.11 Other | | 0.08367 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 124094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124094 -343.96723 -343.96723 -285.20995 31.903388 -507.51934 -380.01389 -343.96723 0 124100 -343.96844 -343.96844 -269.96788 -88.009318 -521.96101 -199.93333 -343.96844 0 124200 -343.96882 -343.96882 -4.1567703 -6.4276681 -2.9941506 -3.0484922 -343.96882 0 124300 -343.96882 -343.96882 -0.5918905 -0.83413598 0.49729635 -1.4388319 -343.96882 0 124400 -343.96882 -343.96882 0.016716324 0.1076019 0.058051993 -0.11550492 -343.96882 0 124500 -343.96882 -343.96882 -0.0018902503 0.0003171528 -0.00016885584 -0.0058190478 -343.96882 0 124600 -343.96882 -343.96882 -6.055426e-07 -8.5070324e-06 3.3521949e-06 3.3382097e-06 -343.96882 0 124700 -343.96882 -343.96882 -4.6207076e-07 9.8235817e-06 4.3992962e-06 -1.560909e-05 -343.96882 0 124800 -343.96882 -343.96882 -4.384907e-08 -3.953053e-08 -4.1541592e-08 -5.0475088e-08 -343.96882 0 124899 -343.96882 -343.96882 -2.2039778e-09 -2.3201072e-09 -3.9026428e-09 -3.8918325e-10 -343.96882 0 Loop time of 0.8353 on 1 procs for 805 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.967230854 -343.968823256 -343.968823256 Force two-norm initial, final = 0.800367 8.74986e-12 Force max component initial, final = 0.628217 4.83159e-12 Final line search alpha, max atom move = 1 4.83159e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68275 | 0.68275 | 0.68275 | 0.0 | 81.74 Neigh | 0.048194 | 0.048194 | 0.048194 | 0.0 | 5.77 Comm | 0.016058 | 0.016058 | 0.016058 | 0.0 | 1.92 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.10 Other | | 0.0873 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 124899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124899 -344.00587 -344.00587 -238.77474 70.951927 -451.19764 -336.07849 -344.00587 0 124900 -344.00597 -344.00597 90.956918 293.90706 -76.002555 54.966251 -344.00597 0 125000 -344.00712 -344.00712 -2.7621516 -7.0877591 -0.67791016 -0.52078559 -344.00712 0 125100 -344.00713 -344.00713 0.21525256 -0.45332003 -0.56785418 1.6669319 -344.00713 0 125200 -344.00713 -344.00713 0.51160138 0.92443158 0.42731199 0.18306059 -344.00713 0 125300 -344.00713 -344.00713 8.7040678e-05 -0.0030951734 -0.002134975 0.0054912704 -344.00713 0 125400 -344.00713 -344.00713 0.0020811385 0.0041086008 0.0037782093 -0.0016433946 -344.00713 0 125500 -344.00713 -344.00713 0.0004486078 -8.0956579e-05 0.00029204681 0.0011347332 -344.00713 0 125600 -344.00713 -344.00713 -0.00038101602 -0.0039809054 -0.0010494468 0.0038873042 -344.00713 0 125639 -344.00713 -344.00713 1.4406023e-05 1.2399479e-05 7.6537237e-06 2.3164866e-05 -344.00713 0 Loop time of 0.781287 on 1 procs for 740 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.005874852 -344.007126554 -344.007126554 Force two-norm initial, final = 0.714091 1.81058e-07 Force max component initial, final = 0.558374 4.85768e-08 Final line search alpha, max atom move = 1 4.85768e-08 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61295 | 0.61295 | 0.61295 | 0.0 | 78.45 Neigh | 0.024482 | 0.024482 | 0.024482 | 0.0 | 3.13 Comm | 0.023312 | 0.023312 | 0.023312 | 0.0 | 2.98 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.11 Other | | 0.1195 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 125639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125639 -344.0271 -344.0271 -188.85181 108.15394 -402.67936 -272.03003 -344.0271 0 125700 -344.02795 -344.02795 -10.622823 -7.0064032 -16.101832 -8.7602339 -344.02795 0 125800 -344.02796 -344.02796 -1.3034408 -2.3302302 0.66426382 -2.244356 -344.02796 0 125900 -344.02796 -344.02796 0.43990835 -0.16143636 0.68768786 0.79347355 -344.02796 0 126000 -344.02796 -344.02796 0.015789329 0.022516063 0.052705571 -0.027853647 -344.02796 0 126100 -344.02796 -344.02796 -0.052832059 -0.091361427 -0.029401641 -0.037733111 -344.02796 0 126200 -344.02796 -344.02796 -0.00094978856 -0.0096740552 0.0010507771 0.0057739124 -344.02796 0 126300 -344.02796 -344.02796 0.0009131533 0.0015734975 0.0006831957 0.00048276665 -344.02796 0 126400 -344.02796 -344.02796 7.7716984e-06 -4.1215185e-05 0.00025555388 -0.0001910236 -344.02796 0 126421 -344.02796 -344.02796 9.4205623e-07 -6.2294915e-07 -1.6558814e-06 5.1049993e-06 -344.02796 0 Loop time of 0.849697 on 1 procs for 782 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.02710194 -344.027957554 -344.027957554 Force two-norm initial, final = 0.624784 4.75387e-08 Force max component initial, final = 0.498237 1.19781e-08 Final line search alpha, max atom move = 1 1.19781e-08 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67159 | 0.67159 | 0.67159 | 0.0 | 79.04 Neigh | 0.021163 | 0.021163 | 0.021163 | 0.0 | 2.49 Comm | 0.057038 | 0.057038 | 0.057038 | 0.0 | 6.71 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.11 Other | | 0.09878 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 126421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126421 -344.02742 -344.02742 -68.134496 250.58274 -342.2869 -112.69933 -344.02742 0 126500 -344.02783 -344.02783 -2.6748682 -1.3031368 -2.3796954 -4.3417724 -344.02783 0 126600 -344.02784 -344.02784 -1.0648097 -1.1209205 -1.3846461 -0.68886261 -344.02784 0 126700 -344.02784 -344.02784 0.43178362 0.19672367 0.73090638 0.36772079 -344.02784 0 126800 -344.02784 -344.02784 0.091109713 0.15296485 -0.034884392 0.15524868 -344.02784 0 126889 -344.02784 -344.02784 -0.032963403 -0.0091447955 -0.048250554 -0.041494861 -344.02784 0 Loop time of 0.489531 on 1 procs for 468 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.027418229 -344.027839866 -344.027839866 Force two-norm initial, final = 0.546696 8.55345e-05 Force max component initial, final = 0.423449 5.97112e-05 Final line search alpha, max atom move = 1 5.97112e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38563 | 0.38563 | 0.38563 | 0.0 | 78.77 Neigh | 0.020556 | 0.020556 | 0.020556 | 0.0 | 4.20 Comm | 0.0099123 | 0.0099123 | 0.0099123 | 0.0 | 2.02 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.11 Other | | 0.07278 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 126889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126889 -344.00107 -344.00107 176.51423 551.18664 -263.72928 242.08534 -344.00107 0 126900 -344.00238 -344.00238 13.597564 12.422165 12.914765 15.455763 -344.00238 0 127000 -344.00251 -344.00251 -2.386123 3.4034447 -8.7399609 -1.8218527 -344.00251 0 127100 -344.00252 -344.00252 1.1868007 1.4940529 1.4159468 0.65040227 -344.00252 0 127200 -344.00252 -344.00252 -0.0079115383 -0.014782047 -0.016498477 0.0075459091 -344.00252 0 127300 -344.00252 -344.00252 -0.019486464 -0.024430116 0.0048046294 -0.038833906 -344.00252 0 127400 -344.00252 -344.00252 -6.6110983e-06 6.5273922e-06 -7.5260653e-06 -1.8834622e-05 -344.00252 0 127500 -344.00252 -344.00252 -2.5453585e-08 1.05824e-07 -9.853115e-09 -1.7233164e-07 -344.00252 0 127600 -344.00252 -344.00252 1.9996751e-09 2.5859516e-09 2.4263658e-09 9.8670804e-10 -344.00252 0 127700 -344.00252 -344.00252 6.5343391e-09 6.9973746e-09 2.4001064e-09 1.0205536e-08 -344.00252 0 127771 -344.00252 -344.00252 -6.3853021e-10 -1.1896147e-09 2.6732784e-10 -9.9330374e-10 -344.00252 0 Loop time of 0.762025 on 1 procs for 882 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.001073935 -344.002524664 -344.002524664 Force two-norm initial, final = 0.825149 2.177e-12 Force max component initial, final = 0.681843 1.47099e-12 Final line search alpha, max atom move = 1 1.47099e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58193 | 0.58193 | 0.58193 | 0.0 | 76.37 Neigh | 0.040191 | 0.040191 | 0.040191 | 0.0 | 5.27 Comm | 0.040897 | 0.040897 | 0.040897 | 0.0 | 5.37 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.10 Other | | 0.09808 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127771 -343.94365 -343.94365 447.69604 866.686 -187.26711 663.66924 -343.94365 0 127800 -343.94796 -343.94796 19.08012 47.397532 -23.843921 33.68675 -343.94796 0 127900 -343.94815 -343.94815 -1.7111958 -2.9260676 -1.6110515 -0.59646832 -343.94815 0 128000 -343.94816 -343.94816 0.0095390872 -0.82996821 0.91132016 -0.052734683 -343.94816 0 128100 -343.94816 -343.94816 -0.39207449 0.50342031 -1.7242891 0.044645313 -343.94816 0 128200 -343.94816 -343.94816 -0.097352414 -0.10209325 -0.07402794 -0.11593605 -343.94816 0 128300 -343.94816 -343.94816 -0.003250439 -0.0036342455 -0.0065207047 0.00040363332 -343.94816 0 128400 -343.94816 -343.94816 5.1370688e-05 0.00036022865 -9.4821493e-05 -0.00011129509 -343.94816 0 128500 -343.94816 -343.94816 -3.4739239e-08 -2.1773644e-07 1.2575121e-07 -1.223249e-08 -343.94816 0 128597 -343.94816 -343.94816 5.6617359e-08 3.7020295e-08 6.6435278e-08 6.6396504e-08 -343.94816 0 Loop time of 0.477293 on 1 procs for 826 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.943653448 -343.948162978 -343.948162978 Force two-norm initial, final = 1.39581 1.26532e-10 Force max component initial, final = 1.07226 8.22583e-11 Final line search alpha, max atom move = 1 8.22583e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38136 | 0.38136 | 0.38136 | 0.0 | 79.90 Neigh | 0.026325 | 0.026325 | 0.026325 | 0.0 | 5.52 Comm | 0.016875 | 0.016875 | 0.016875 | 0.0 | 3.54 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.04 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.16 Other | | 0.05177 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128597 -343.85762 -343.85762 594.91743 975.57946 -130.1293 939.30213 -343.85762 0 128600 -343.85854 -343.85854 120.06862 144.11512 133.70564 82.385092 -343.85854 0 128700 -343.86539 -343.86539 0.44589026 15.269787 4.7648312 -18.696947 -343.86539 0 128800 -343.86545 -343.86545 -0.61168882 -0.043324879 -0.7977779 -0.99396369 -343.86545 0 128900 -343.86545 -343.86545 -0.17827766 -0.47310952 0.016854486 -0.07857794 -343.86545 0 129000 -343.86545 -343.86545 -0.0012286967 -0.024325885 0.0050779856 0.015561809 -343.86545 0 129100 -343.86545 -343.86545 -0.00032914511 4.268486e-05 -0.00070752496 -0.00032259521 -343.86545 0 129200 -343.86545 -343.86545 8.5688113e-08 -1.3363829e-06 1.7030835e-06 -1.0963629e-07 -343.86545 0 129300 -343.86545 -343.86545 4.3332296e-09 -1.8355902e-08 1.1982767e-08 1.9372824e-08 -343.86545 0 129308 -343.86545 -343.86545 -2.17885e-08 -2.5007708e-08 -1.5527803e-08 -2.4829991e-08 -343.86545 0 Loop time of 0.394191 on 1 procs for 711 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.857621802 -343.865454447 -343.865454447 Force two-norm initial, final = 1.72123 5.04765e-11 Force max component initial, final = 1.20735 3.09404e-11 Final line search alpha, max atom move = 1 3.09404e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29797 | 0.29797 | 0.29797 | 0.0 | 75.59 Neigh | 0.03202 | 0.03202 | 0.03202 | 0.0 | 8.12 Comm | 0.017428 | 0.017428 | 0.017428 | 0.0 | 4.42 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.06 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.18 Other | | 0.04584 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2508 ave 2508 max 2508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 107 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 : 129308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129308 -343.75366 -343.75366 585.12594 800.99819 -92.084131 1046.4638 -343.75366 0 129400 -343.76282 -343.76282 -3.2833788 -2.2036767 -1.4821914 -6.1642682 -343.76282 0 129500 -343.76289 -343.76289 0.90001853 1.1825458 0.81398912 0.70352062 -343.76289 0 129600 -343.76289 -343.76289 0.29098533 0.88432391 0.9766088 -0.98797674 -343.76289 0 129700 -343.76289 -343.76289 0.19415565 0.28088612 0.11769305 0.18388779 -343.76289 0 129800 -343.76289 -343.76289 0.0039050039 0.0017303349 0.0035788205 0.0064058562 -343.76289 0 129900 -343.76289 -343.76289 4.4242938e-07 -9.1644425e-06 -4.1432162e-05 5.1923893e-05 -343.76289 0 130000 -343.76289 -343.76289 -4.5027107e-07 -5.0569029e-07 -5.9242777e-07 -2.5269514e-07 -343.76289 0 130100 -343.76289 -343.76289 -3.5735893e-09 3.4375754e-08 -7.2984227e-09 -3.7798099e-08 -343.76289 0 130142 -343.76289 -343.76289 -2.1879413e-09 -5.0322719e-09 -1.3473693e-09 -1.8418273e-10 -343.76289 0 Loop time of 0.500728 on 1 procs for 834 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.753663143 -343.762894359 -343.762894359 Force two-norm initial, final = 1.68133 7.14453e-12 Force max component initial, final = 1.29563 6.22995e-12 Final line search alpha, max atom move = 1 6.22995e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40311 | 0.40311 | 0.40311 | 0.0 | 80.51 Neigh | 0.028225 | 0.028225 | 0.028225 | 0.0 | 5.64 Comm | 0.017613 | 0.017613 | 0.017613 | 0.0 | 3.52 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.04 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.15 Other | | 0.05083 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130142 -343.63932 -343.63932 292.55928 94.43532 -93.197844 876.44036 -343.63932 0 130200 -343.64569 -343.64569 -45.581477 -47.620832 -19.930072 -69.193525 -343.64569 0 130300 -343.64588 -343.64588 12.449728 17.792219 7.0744355 12.48253 -343.64588 0 130400 -343.64589 -343.64589 0.81470803 1.5930819 0.77271638 0.078325781 -343.64589 0 130500 -343.64589 -343.64589 -0.61701784 -0.67335741 -0.99720617 -0.18048993 -343.64589 0 130600 -343.64589 -343.64589 -0.0093616126 -0.0086912573 -0.012461548 -0.0069320327 -343.64589 0 130700 -343.64589 -343.64589 -0.012592513 -0.015714208 -0.023539966 0.0014766333 -343.64589 0 130800 -343.64589 -343.64589 -0.0037252378 -0.00041133694 -0.0028574757 -0.0079069007 -343.64589 0 130900 -343.64589 -343.64589 1.2103257e-06 3.7982838e-06 2.795031e-06 -2.9623377e-06 -343.64589 0 131000 -343.64589 -343.64589 7.5170512e-09 4.770873e-08 -7.7139873e-08 5.1982297e-08 -343.64589 0 131072 -343.64589 -343.64589 2.3939182e-08 5.0079166e-09 5.3408191e-08 1.340144e-08 -343.64589 0 Loop time of 0.602299 on 1 procs for 930 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.639324232 -343.645892129 -343.645892129 Force two-norm initial, final = 1.14667 6.90033e-11 Force max component initial, final = 1.08562 6.61753e-11 Final line search alpha, max atom move = 1 6.61753e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47114 | 0.47114 | 0.47114 | 0.0 | 78.22 Neigh | 0.0357 | 0.0357 | 0.0357 | 0.0 | 5.93 Comm | 0.019521 | 0.019521 | 0.019521 | 0.0 | 3.24 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.04 Modify | 0.012671 | 0.012671 | 0.012671 | 0.0 | 2.10 Other | | 0.06302 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131072 -343.51005 -343.51005 -56.077011 -693.04584 -121.75992 646.57472 -343.51005 0 131100 -343.51355 -343.51355 13.88001 16.019736 19.420223 6.20007 -343.51355 0 131200 -343.51377 -343.51377 -8.8756842 -13.80824 -5.4225298 -7.3962829 -343.51377 0 131300 -343.51377 -343.51377 -1.2276173 -0.91050677 -3.1286549 0.35630994 -343.51377 0 131400 -343.51377 -343.51377 0.096467786 0.21086985 0.16433884 -0.08580533 -343.51377 0 131500 -343.51377 -343.51377 0.0005982744 -0.0037036733 0.004859795 0.00063870153 -343.51377 0 131600 -343.51377 -343.51377 0.00022988265 0.00025916965 0.00017587299 0.00025460529 -343.51377 0 131654 -343.51377 -343.51377 -3.1976885e-05 -3.5285036e-05 -2.9855478e-05 -3.0790141e-05 -343.51377 0 Loop time of 0.586681 on 1 procs for 582 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.51005352 -343.513771159 -343.513771159 Force two-norm initial, final = 1.20724 6.89441e-08 Force max component initial, final = 0.858637 4.37432e-08 Final line search alpha, max atom move = 1 4.37432e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45152 | 0.45152 | 0.45152 | 0.0 | 76.96 Neigh | 0.048841 | 0.048841 | 0.048841 | 0.0 | 8.32 Comm | 0.021719 | 0.021719 | 0.021719 | 0.0 | 3.70 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.10 Other | | 0.06388 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 131654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131654 -343.3692 -343.3692 -162.28054 -971.71803 -133.74989 618.62629 -343.3692 0 131700 -343.37256 -343.37256 -9.8131935 -5.5302395 -77.081927 53.172586 -343.37256 0 131800 -343.37268 -343.37268 -0.91313847 -0.94189827 -3.0670098 1.2694926 -343.37268 0 131900 -343.37269 -343.37269 0.043247263 0.01180532 0.07964798 0.038288488 -343.37269 0 132000 -343.37269 -343.37269 -0.16175086 -0.062580068 -0.26677476 -0.15589777 -343.37269 0 132076 -343.37269 -343.37269 -0.0033633904 -0.0082051447 -0.0027411893 0.00085616273 -343.37269 0 Loop time of 0.439366 on 1 procs for 422 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.369202122 -343.372689275 -343.372689275 Force two-norm initial, final = 1.45293 1.12532e-05 Force max component initial, final = 1.2038 1.01725e-05 Final line search alpha, max atom move = 1 1.01725e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33412 | 0.33412 | 0.33412 | 0.0 | 76.05 Neigh | 0.051653 | 0.051653 | 0.051653 | 0.0 | 11.76 Comm | 0.028686 | 0.028686 | 0.028686 | 0.0 | 6.53 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.10 Other | | 0.02435 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 132076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132076 -343.23141 -343.23141 -51.883881 -796.63155 -107.00908 747.98898 -343.23141 0 132100 -343.2354 -343.2354 -9.1457941 -27.386942 -93.764901 93.714461 -343.2354 0 132200 -343.23583 -343.23583 -25.489473 -22.361578 -35.328108 -18.778732 -343.23583 0 132300 -343.23584 -343.23584 1.0244124 4.3658224 -6.8643277 5.5717425 -343.23584 0 132400 -343.23584 -343.23584 -0.84415816 -0.21551337 -1.9317867 -0.3851744 -343.23584 0 132496 -343.23584 -343.23584 0.020893659 0.026734485 0.013539895 0.022406597 -343.23584 0 Loop time of 0.433174 on 1 procs for 420 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.231413917 -343.235842805 -343.235842805 Force two-norm initial, final = 1.38369 5.77846e-05 Force max component initial, final = 0.98674 3.31381e-05 Final line search alpha, max atom move = 1 3.31381e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29003 | 0.29003 | 0.29003 | 0.0 | 66.96 Neigh | 0.053886 | 0.053886 | 0.053886 | 0.0 | 12.44 Comm | 0.021468 | 0.021468 | 0.021468 | 0.0 | 4.96 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.10 Other | | 0.06728 | | | 15.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8527 ave 8527 max 8527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8527 Ave neighs/atom = 73.5086 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 : 132496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132496 -343.10877 -343.10877 84.722287 -539.68712 -61.195928 855.04991 -343.10877 0 132500 -343.11072 -343.11072 694.3862 1020.9904 -82.533342 1144.7016 -343.11072 0 132600 -343.11394 -343.11394 13.074694 -0.57295484 14.557968 25.239071 -343.11394 0 132700 -343.11398 -343.11398 -0.78854524 -0.99042729 0.61085843 -1.9860669 -343.11398 0 132800 -343.11399 -343.11399 0.14766707 -0.34426857 -0.012917496 0.80018728 -343.11399 0 132900 -343.11399 -343.11399 -0.042305586 -0.082194959 -0.035891845 -0.0088299526 -343.11399 0 133000 -343.11399 -343.11399 -0.065313956 -0.15656942 -0.035540475 -0.0038319692 -343.11399 0 133100 -343.11399 -343.11399 -0.045197035 -0.081582191 -0.028740588 -0.025268327 -343.11399 0 133200 -343.11399 -343.11399 -0.0013300491 0.070856515 -0.11680148 0.041954822 -343.11399 0 133300 -343.11399 -343.11399 5.599012e-05 0.00025514476 6.2542156e-05 -0.00014971656 -343.11399 0 133400 -343.11399 -343.11399 4.895622e-08 2.3358063e-07 3.9042356e-07 -4.7713553e-07 -343.11399 0 133500 -343.11399 -343.11399 -1.2399833e-08 -3.3709688e-08 -2.2020621e-09 -1.2877499e-09 -343.11399 0 133557 -343.11399 -343.11399 -2.2608267e-10 6.0272477e-10 1.279328e-09 -2.5603008e-09 -343.11399 0 Loop time of 0.999353 on 1 procs for 1061 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.108773258 -343.113986038 -343.113986038 Force two-norm initial, final = 1.28632 3.96232e-12 Force max component initial, final = 1.05907 3.17006e-12 Final line search alpha, max atom move = 1 3.17006e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82865 | 0.82865 | 0.82865 | 0.0 | 82.92 Neigh | 0.034674 | 0.034674 | 0.034674 | 0.0 | 3.47 Comm | 0.04265 | 0.04265 | 0.04265 | 0.0 | 4.27 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.03 Modify | 0.01719 | 0.01719 | 0.01719 | 0.0 | 1.72 Other | | 0.07586 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 109 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133557 -343.00799 -343.00799 162.47266 -350.31881 -24.934933 862.67174 -343.00799 0 133600 -343.0128 -343.0128 -10.256002 -2.2768027 -31.746481 3.2552788 -343.0128 0 133700 -343.01308 -343.01308 -10.06177 -33.024924 -1.8704234 4.7100375 -343.01308 0 133800 -343.01309 -343.01309 -0.26701218 -0.25664201 0.089504577 -0.6338991 -343.01309 0 133900 -343.01309 -343.01309 -0.54860752 -1.0132455 0.30207201 -0.93464909 -343.01309 0 134000 -343.01309 -343.01309 0.17089576 -0.19775794 0.48910775 0.22133747 -343.01309 0 134100 -343.01309 -343.01309 0.045964915 0.075882399 -0.0053686751 0.067381022 -343.01309 0 134200 -343.01309 -343.01309 0.037927367 0.13880439 0.021587847 -0.046610135 -343.01309 0 134300 -343.01309 -343.01309 -0.01268162 -0.006338076 -0.009889565 -0.02181722 -343.01309 0 134400 -343.01309 -343.01309 -0.00011337029 -0.00021805825 -3.5786031e-05 -8.626659e-05 -343.01309 0 134500 -343.01309 -343.01309 -7.2728222e-07 -8.7934691e-07 -4.110232e-07 -8.9147655e-07 -343.01309 0 134505 -343.01309 -343.01309 1.703042e-08 -1.3631566e-07 1.8461641e-07 2.7905054e-09 -343.01309 0 Loop time of 0.511363 on 1 procs for 948 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.007991744 -343.013087256 -343.013087256 Force two-norm initial, final = 1.18793 3.92366e-10 Force max component initial, final = 1.06865 2.28721e-10 Final line search alpha, max atom move = 1 2.28721e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39401 | 0.39401 | 0.39401 | 0.0 | 77.05 Neigh | 0.037143 | 0.037143 | 0.037143 | 0.0 | 7.26 Comm | 0.020236 | 0.020236 | 0.020236 | 0.0 | 3.96 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.05 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.18 Other | | 0.05883 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 142 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134505 -342.93033 -342.93033 187.78078 -225.52641 -1.8273056 790.69607 -342.93033 0 134600 -342.93443 -342.93443 -21.367293 -58.117051 -18.777813 12.792984 -342.93443 0 134700 -342.9345 -342.9345 18.426421 15.378461 17.466181 22.434623 -342.9345 0 134800 -342.93451 -342.93451 1.0292586 0.79262975 1.1527471 1.1423989 -342.93451 0 134900 -342.93451 -342.93451 -0.70643438 -0.67228814 -0.62606509 -0.82094991 -342.93451 0 135000 -342.93451 -342.93451 -0.013810404 -0.016117188 -0.010310459 -0.015003563 -342.93451 0 135100 -342.93451 -342.93451 -0.0034829086 -0.0041586996 0.0050692059 -0.011359232 -342.93451 0 135200 -342.93451 -342.93451 8.7287215e-05 -2.9410672e-05 0.00065541799 -0.00036414568 -342.93451 0 135300 -342.93451 -342.93451 2.770348e-08 -2.0066276e-07 6.3193688e-07 -3.4816369e-07 -342.93451 0 135381 -342.93451 -342.93451 -5.1186977e-09 -3.2356685e-09 -7.6179497e-09 -4.502475e-09 -342.93451 0 Loop time of 0.518689 on 1 procs for 876 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 = -342.930325536 -342.934514145 -342.934514145 Force two-norm initial, final = 1.05063 1.55833e-11 Force max component initial, final = 0.979687 9.44028e-12 Final line search alpha, max atom move = 1 9.44028e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38988 | 0.38988 | 0.38988 | 0.0 | 75.17 Neigh | 0.045519 | 0.045519 | 0.045519 | 0.0 | 8.78 Comm | 0.020994 | 0.020994 | 0.020994 | 0.0 | 4.05 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.04 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.19 Other | | 0.06111 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 135381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135381 -342.87376 -342.87376 189.008 -123.32301 12.140616 678.20638 -342.87376 0 135400 -342.87644 -342.87644 -13.814234 -19.739567 -20.481293 -1.2218409 -342.87644 0 135500 -342.87677 -342.87677 4.098027 4.2479148 4.3997996 3.6463667 -342.87677 0 135600 -342.87679 -342.87679 -0.055756909 -0.59257527 0.18695524 0.2383493 -342.87679 0 135700 -342.87679 -342.87679 0.022298259 0.0053782212 0.052684228 0.0088323274 -342.87679 0 135800 -342.87679 -342.87679 0.2043919 0.30585775 0.15469181 0.15262615 -342.87679 0 135900 -342.87679 -342.87679 0.01577447 0.03098104 0.01387442 0.0024679504 -342.87679 0 136000 -342.87679 -342.87679 0.0065518321 0.013568808 -0.0018781314 0.0079648195 -342.87679 0 136100 -342.87679 -342.87679 -0.00024539102 0.00011726665 9.9318881e-05 -0.0009527586 -342.87679 0 136200 -342.87679 -342.87679 3.5964211e-07 -1.5977846e-05 1.5430516e-05 1.6262563e-06 -342.87679 0 136300 -342.87679 -342.87679 1.1761454e-07 -3.0793757e-07 -6.3332676e-08 7.2411386e-07 -342.87679 0 136309 -342.87679 -342.87679 5.0347946e-09 -7.9404502e-09 3.9047365e-09 1.9140097e-08 -342.87679 0 Loop time of 0.842732 on 1 procs for 928 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.873762667 -342.876793059 -342.876793059 Force two-norm initial, final = 0.882048 1.13388e-10 Force max component initial, final = 0.840501 2.71753e-11 Final line search alpha, max atom move = 1 2.71753e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62647 | 0.62647 | 0.62647 | 0.0 | 74.34 Neigh | 0.040193 | 0.040193 | 0.040193 | 0.0 | 4.77 Comm | 0.018733 | 0.018733 | 0.018733 | 0.0 | 2.22 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.03 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.11 Other | | 0.1562 | | | 18.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136309 -342.83492 -342.83492 165.41283 -54.131219 17.373975 532.99575 -342.83492 0 136400 -342.83676 -342.83676 1.1869539 2.7261578 -0.35808373 1.1927877 -342.83676 0 136500 -342.83679 -342.83679 -1.7119177 0.80534305 4.2964878 -10.237584 -342.83679 0 136600 -342.83679 -342.83679 -0.16808403 -0.20410515 0.025922987 -0.32606992 -342.83679 0 136700 -342.83679 -342.83679 -0.12405815 -0.21542975 -0.16218683 0.0054421245 -342.83679 0 136800 -342.83679 -342.83679 -0.072259032 0.019150015 -0.080072442 -0.15585467 -342.83679 0 136900 -342.83679 -342.83679 -0.062432735 -0.060594964 0.012144995 -0.13884824 -342.83679 0 136913 -342.83679 -342.83679 0.057153543 0.089400727 0.080561962 0.0014979411 -342.83679 0 Loop time of 0.509562 on 1 procs for 604 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.834924309 -342.836787476 -342.836787476 Force two-norm initial, final = 0.686262 0.000169195 Force max component initial, final = 0.660685 0.000110845 Final line search alpha, max atom move = 1 0.000110845 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39522 | 0.39522 | 0.39522 | 0.0 | 77.56 Neigh | 0.055259 | 0.055259 | 0.055259 | 0.0 | 10.84 Comm | 0.012892 | 0.012892 | 0.012892 | 0.0 | 2.53 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.13 Other | | 0.04541 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 86 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136913 -342.81065 -342.81065 126.47552 -12.589073 17.866114 374.14952 -342.81065 0 137000 -342.81159 -342.81159 -4.6041805 0.35129159 11.31229 -25.476123 -342.81159 0 137100 -342.81159 -342.81159 0.12512082 0.88310119 -0.29981052 -0.20792822 -342.81159 0 137200 -342.8116 -342.8116 -0.12061881 -0.45943521 0.32940139 -0.23182261 -342.8116 0 137300 -342.8116 -342.8116 0.41074523 0.30069783 0.67826855 0.25326931 -342.8116 0 137400 -342.8116 -342.8116 -6.8944628e-05 -4.7352105e-05 -0.0013619641 0.0012024823 -342.8116 0 137500 -342.8116 -342.8116 -0.00057501636 -0.00044539063 0.0011265907 -0.0024062491 -342.8116 0 137501 -342.8116 -342.8116 -0.00057563453 -0.0031725877 0.00059951244 0.00084617171 -342.8116 0 Loop time of 0.575247 on 1 procs for 588 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.81064978 -342.81159615 -342.81159615 Force two-norm initial, final = 0.480393 4.15344e-06 Force max component initial, final = 0.463869 3.934e-06 Final line search alpha, max atom move = 1 3.934e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40239 | 0.40239 | 0.40239 | 0.0 | 69.95 Neigh | 0.035186 | 0.035186 | 0.035186 | 0.0 | 6.12 Comm | 0.013134 | 0.013134 | 0.013134 | 0.0 | 2.28 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.11 Other | | 0.1238 | | | 21.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137501 -342.79879 -342.79879 72.430201 3.5416294 12.490115 201.25886 -342.79879 0 137600 -342.79911 -342.79911 0.66566824 2.7449568 0.80592099 -1.5538731 -342.79911 0 137700 -342.79911 -342.79911 -0.93680071 -0.75045481 -1.5368528 -0.52309453 -342.79911 0 137800 -342.79911 -342.79911 0.14709613 0.15189537 -0.62700043 0.91639344 -342.79911 0 137900 -342.79911 -342.79911 -0.009309775 0.0087221606 -0.066177377 0.029525892 -342.79911 0 138000 -342.79911 -342.79911 0.00027678923 0.0004262687 0.00021428742 0.00018981155 -342.79911 0 138100 -342.79911 -342.79911 -1.7916958e-07 -3.6538446e-07 -7.9657664e-07 6.2445236e-07 -342.79911 0 138129 -342.79911 -342.79911 -8.5715467e-07 -1.0747341e-06 -7.0983884e-07 -7.8689103e-07 -342.79911 0 Loop time of 0.409976 on 1 procs for 628 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.798794806 -342.799114405 -342.799114405 Force two-norm initial, final = 0.259836 1.89686e-09 Force max component initial, final = 0.249555 1.33275e-09 Final line search alpha, max atom move = 1 1.33275e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30626 | 0.30626 | 0.30626 | 0.0 | 74.70 Neigh | 0.020428 | 0.020428 | 0.020428 | 0.0 | 4.98 Comm | 0.01262 | 0.01262 | 0.01262 | 0.0 | 3.08 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.15 Other | | 0.06995 | | | 17.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138129 -342.79809 -342.79809 6.1675936 0.76953103 1.1646751 16.568575 -342.79809 0 138200 -342.79816 -342.79816 -2.3695991 -3.144271 -0.9565462 -3.0079801 -342.79816 0 138300 -342.79816 -342.79816 -0.70293925 0.90142393 -0.99203733 -2.0182044 -342.79816 0 138400 -342.79817 -342.79817 0.54130701 -0.14270857 0.75183305 1.0147965 -342.79817 0 138500 -342.79817 -342.79817 0.21439135 -0.12076272 0.518223 0.24571375 -342.79817 0 138600 -342.79817 -342.79817 0.015209102 0.0034884974 0.0083846003 0.033754208 -342.79817 0 138700 -342.79817 -342.79817 0.012072799 0.028462311 -0.0011403886 0.0088964762 -342.79817 0 138800 -342.79817 -342.79817 0.0090364122 0.014131749 0.01632941 -0.003351922 -342.79817 0 138900 -342.79817 -342.79817 0.00013014035 0.00011036414 8.3707404e-05 0.00019634952 -342.79817 0 139000 -342.79817 -342.79817 5.3958695e-08 4.9084497e-08 4.7598703e-08 6.5192885e-08 -342.79817 0 139100 -342.79817 -342.79817 6.9538825e-10 1.2647042e-09 2.0604723e-09 -1.2390118e-09 -342.79817 0 139143 -342.79817 -342.79817 1.5646654e-09 -5.2917129e-10 3.0354188e-09 2.1877487e-09 -342.79817 0 Loop time of 0.630312 on 1 procs for 1014 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.798088152 -342.798165497 -342.798165497 Force two-norm initial, final = 0.0400723 4.87373e-12 Force max component initial, final = 0.0205461 3.76414e-12 Final line search alpha, max atom move = 1 3.76414e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54238 | 0.54238 | 0.54238 | 0.0 | 86.05 Neigh | 0.0070553 | 0.0070553 | 0.0070553 | 0.0 | 1.12 Comm | 0.018302 | 0.018302 | 0.018302 | 0.0 | 2.90 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.03 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.16 Other | | 0.06138 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 139143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139143 -342.8084 -342.8084 -59.966521 -3.8759041 -10.477662 -165.546 -342.8084 0 139200 -342.80864 -342.80864 13.45562 14.542941 20.261953 5.5619658 -342.80864 0 139300 -342.80864 -342.80864 0.20791862 0.33862169 -0.32832149 0.61345566 -342.80864 0 139400 -342.80864 -342.80864 -0.50346794 -0.71671969 -0.3578089 -0.43587521 -342.80864 0 139500 -342.80864 -342.80864 0.00081527711 0.040923682 0.0092590648 -0.047736915 -342.80864 0 139600 -342.80864 -342.80864 0.00052194889 -8.9588921e-05 -0.0008028369 0.0024582725 -342.80864 0 139700 -342.80864 -342.80864 -1.7357588e-05 -1.2502604e-05 -2.3487509e-05 -1.6082651e-05 -342.80864 0 139800 -342.80864 -342.80864 -2.1168705e-07 -2.0521482e-07 -1.7665658e-07 -2.5318975e-07 -342.80864 0 139900 -342.80864 -342.80864 -6.158125e-09 -8.3382811e-09 -3.7170726e-09 -6.4190215e-09 -342.80864 0 139989 -342.80864 -342.80864 -1.6195093e-10 -1.0610134e-09 5.3039322e-10 4.4767421e-11 -342.80864 0 Loop time of 0.392563 on 1 procs for 846 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 = -342.808400157 -342.808643834 -342.808643834 Force two-norm initial, final = 0.214322 1.71981e-12 Force max component initial, final = 0.205289 1.31564e-12 Final line search alpha, max atom move = 1 1.31564e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31395 | 0.31395 | 0.31395 | 0.0 | 79.97 Neigh | 0.016573 | 0.016573 | 0.016573 | 0.0 | 4.22 Comm | 0.014592 | 0.014592 | 0.014592 | 0.0 | 3.72 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.04 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.20 Other | | 0.04653 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 139989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139989 -342.83078 -342.83078 -112.24791 8.7624852 -16.13606 -329.37016 -342.83078 0 140000 -342.83138 -342.83138 -47.222587 -25.847777 7.1310286 -122.95101 -342.83138 0 140100 -342.83156 -342.83156 11.612592 -12.478617 26.061545 21.254848 -342.83156 0 140200 -342.83157 -342.83157 -3.7717647 -0.28238699 -3.0124864 -8.0204206 -342.83157 0 140300 -342.83157 -342.83157 -0.070850423 -0.080838416 -0.045577031 -0.086135823 -342.83157 0 140400 -342.83157 -342.83157 -0.23219861 -0.28154092 -0.076275719 -0.33877918 -342.83157 0 140500 -342.83157 -342.83157 -0.023048592 -0.024576798 -0.066396453 0.021827476 -342.83157 0 140600 -342.83157 -342.83157 -0.022787733 -0.042766099 -0.003530384 -0.022066717 -342.83157 0 140700 -342.83157 -342.83157 -0.018656268 -0.033571043 -0.0053687009 -0.017029061 -342.83157 0 140800 -342.83157 -342.83157 1.8394355e-05 4.3037288e-05 1.2722083e-05 -5.7630683e-07 -342.83157 0 140837 -342.83157 -342.83157 -4.5934252e-05 -0.00012173799 -1.6511224e-05 4.4645735e-07 -342.83157 0 Loop time of 0.664458 on 1 procs for 848 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.830783909 -342.831569572 -342.831569572 Force two-norm initial, final = 0.422768 2.07105e-07 Force max component initial, final = 0.408416 1.50932e-07 Final line search alpha, max atom move = 1 1.50932e-07 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50956 | 0.50956 | 0.50956 | 0.0 | 76.69 Neigh | 0.022225 | 0.022225 | 0.022225 | 0.0 | 3.34 Comm | 0.017166 | 0.017166 | 0.017166 | 0.0 | 2.58 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.03 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.13 Other | | 0.1144 | | | 17.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 140837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140837 -342.8673 -342.8673 -146.24018 47.938992 -15.397286 -471.26224 -342.8673 0 140900 -342.86883 -342.86883 21.133702 -2.07438 15.820445 49.655043 -342.86883 0 141000 -342.86889 -342.86889 -4.8012915 -10.157206 1.1952905 -5.441959 -342.86889 0 141100 -342.86889 -342.86889 -1.925621 0.47012371 -5.1867498 -1.0602368 -342.86889 0 141200 -342.86889 -342.86889 -2.6553583e-05 -0.0011797142 -0.0022829242 0.0033829776 -342.86889 0 141300 -342.86889 -342.86889 -2.5335049e-05 9.2371471e-06 0.00018413631 -0.0002693786 -342.86889 0 141314 -342.86889 -342.86889 -3.7194477e-06 2.0586726e-05 -4.0046016e-05 8.3009476e-06 -342.86889 0 Loop time of 0.514241 on 1 procs for 477 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.86730101 -342.868894584 -342.868894584 Force two-norm initial, final = 0.606518 8.40142e-08 Force max component initial, final = 0.584285 4.96425e-08 Final line search alpha, max atom move = 1 4.96425e-08 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43335 | 0.43335 | 0.43335 | 0.0 | 84.27 Neigh | 0.024481 | 0.024481 | 0.024481 | 0.0 | 4.76 Comm | 0.010579 | 0.010579 | 0.010579 | 0.0 | 2.06 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.09 Other | | 0.04523 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141314 -342.92079 -342.92079 -163.23372 114.8522 -9.9563995 -594.59696 -342.92079 0 141400 -342.92335 -342.92335 -1.5972322 0.78473009 -0.75228355 -4.8241431 -342.92335 0 141500 -342.92339 -342.92339 -4.5843232 -5.6018534 -6.931879 -1.2192373 -342.92339 0 141600 -342.9234 -342.9234 0.14990964 0.39655686 0.61327493 -0.56010286 -342.9234 0 141700 -342.9234 -342.9234 0.06004845 0.049152538 0.045187812 0.085805 -342.9234 0 141800 -342.9234 -342.9234 -0.0019022236 -0.0029999689 0.0012112755 -0.0039179775 -342.9234 0 141900 -342.9234 -342.9234 -1.2633053e-05 -1.5960151e-05 -8.9704437e-06 -1.2968566e-05 -342.9234 0 142000 -342.9234 -342.9234 -4.9924856e-08 1.7419164e-07 -3.9824821e-07 7.4282004e-08 -342.9234 0 142100 -342.9234 -342.9234 -1.0810173e-09 -8.7152835e-09 -2.576661e-09 8.0488925e-09 -342.9234 0 142117 -342.9234 -342.9234 7.0772967e-10 2.5862109e-10 7.9475424e-10 1.0698137e-09 -342.9234 0 Loop time of 0.633284 on 1 procs for 803 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.920789165 -342.92340019 -342.92340019 Force two-norm initial, final = 0.774344 2.22109e-12 Force max component initial, final = 0.737068 1.32624e-12 Final line search alpha, max atom move = 1 1.32624e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44584 | 0.44584 | 0.44584 | 0.0 | 70.40 Neigh | 0.11111 | 0.11111 | 0.11111 | 0.0 | 17.54 Comm | 0.018876 | 0.018876 | 0.018876 | 0.0 | 2.98 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.03 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.14 Other | | 0.05635 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 142117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142117 -342.9946 -342.9946 -163.11905 207.94732 0.69541509 -697.9999 -342.9946 0 142200 -342.99822 -342.99822 25.979119 -16.824031 77.6052 17.156189 -342.99822 0 142300 -342.99831 -342.99831 -0.6797467 -0.81623777 -1.5365455 0.31354312 -342.99831 0 142400 -342.99832 -342.99832 -0.31271148 -0.24830276 0.044015321 -0.73384701 -342.99832 0 142500 -342.99832 -342.99832 0.39361768 -0.095161752 1.0042242 0.27179065 -342.99832 0 142600 -342.99832 -342.99832 0.10948884 -0.010969299 0.089822355 0.24961345 -342.99832 0 142660 -342.99832 -342.99832 0.029564859 0.03971454 0.03919563 0.0097844086 -342.99832 0 Loop time of 0.488937 on 1 procs for 543 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.994603732 -342.998318204 -342.998318204 Force two-norm initial, final = 0.92996 8.76499e-05 Force max component initial, final = 0.865064 4.91994e-05 Final line search alpha, max atom move = 1 4.91994e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39349 | 0.39349 | 0.39349 | 0.0 | 80.48 Neigh | 0.027592 | 0.027592 | 0.027592 | 0.0 | 5.64 Comm | 0.013139 | 0.013139 | 0.013139 | 0.0 | 2.69 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.13 Other | | 0.05399 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 142660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142660 -343.09089 -343.09089 -139.32558 325.85945 20.21447 -764.05066 -343.09089 0 142700 -343.0952 -343.0952 -9.1973932 -41.490336 -10.797158 24.695314 -343.0952 0 142800 -343.09547 -343.09547 -7.0952888 -1.5688317 -12.986697 -6.7303382 -343.09547 0 142900 -343.09548 -343.09548 -0.07477689 -0.15031923 0.049270568 -0.123282 -343.09548 0 143000 -343.09548 -343.09548 0.28290767 0.24007948 0.31369587 0.29494767 -343.09548 0 143100 -343.09548 -343.09548 -0.00012634477 1.7934357e-05 0.00015255556 -0.00054952422 -343.09548 0 143200 -343.09548 -343.09548 -8.7474717e-06 -1.2760831e-05 -1.7079991e-05 3.5984071e-06 -343.09548 0 143232 -343.09548 -343.09548 1.9044048e-07 7.9502152e-07 3.0615907e-06 -3.2852908e-06 -343.09548 0 Loop time of 0.289554 on 1 procs for 572 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 = -343.090894012 -343.095477285 -343.095477285 Force two-norm initial, final = 1.05864 6.19342e-09 Force max component initial, final = 0.946708 4.07155e-09 Final line search alpha, max atom move = 1 4.07155e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21683 | 0.21683 | 0.21683 | 0.0 | 74.89 Neigh | 0.026325 | 0.026325 | 0.026325 | 0.0 | 9.09 Comm | 0.011765 | 0.011765 | 0.011765 | 0.0 | 4.06 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.06 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.18 Other | | 0.03393 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 143232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143232 -343.20931 -343.20931 -78.100613 488.30279 50.511648 -773.11628 -343.20931 0 143300 -343.21397 -343.21397 14.985813 4.411839 -5.7289104 46.27451 -343.21397 0 143400 -343.21417 -343.21417 -1.4932112 -1.5715214 -2.5086582 -0.39945409 -343.21417 0 143500 -343.21417 -343.21417 0.43180741 0.43147556 0.41740254 0.44654414 -343.21417 0 143600 -343.21417 -343.21417 -0.11556947 -0.46350716 -0.020281792 0.13708055 -343.21417 0 143606 -343.21417 -343.21417 -0.044060148 -0.02431228 -0.065210931 -0.042657233 -343.21417 0 Loop time of 0.276531 on 1 procs for 374 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.209310452 -343.214174625 -343.214174625 Force two-norm initial, final = 1.16214 0.00014712 Force max component initial, final = 0.957738 8.07821e-05 Final line search alpha, max atom move = 1 8.07821e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20066 | 0.20066 | 0.20066 | 0.0 | 72.56 Neigh | 0.03008 | 0.03008 | 0.03008 | 0.0 | 10.88 Comm | 0.0087829 | 0.0087829 | 0.0087829 | 0.0 | 3.18 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.12 Other | | 0.03658 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143606 -343.34494 -343.34494 39.293962 729.10477 92.4504 -703.67328 -343.34494 0 143700 -343.34925 -343.34925 13.764566 -14.586618 21.878898 34.001419 -343.34925 0 143800 -343.34929 -343.34929 -2.2565152 10.18617 -24.954588 7.9988719 -343.34929 0 143900 -343.3493 -343.3493 -0.3549254 -0.41573323 -0.32934497 -0.31969799 -343.3493 0 144000 -343.3493 -343.3493 0.013810054 0.075775002 0.062635856 -0.096980695 -343.3493 0 144100 -343.3493 -343.3493 0.012863145 0.013364705 0.014823437 0.010401292 -343.3493 0 144200 -343.3493 -343.3493 0.0008528368 0.004777118 0.0040984326 -0.0063170402 -343.3493 0 144300 -343.3493 -343.3493 0.00023557014 -0.00034331377 0.0002281574 0.0008218668 -343.3493 0 144400 -343.3493 -343.3493 3.7855302e-07 2.1719387e-07 2.9584151e-07 6.2262367e-07 -343.3493 0 144425 -343.3493 -343.3493 -1.411764e-07 -1.0101246e-07 -2.0192885e-07 -1.2058788e-07 -343.3493 0 Loop time of 0.559026 on 1 procs for 819 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.344940311 -343.349298009 -343.349298009 Force two-norm initial, final = 1.28154 3.23594e-10 Force max component initial, final = 0.903086 2.50157e-10 Final line search alpha, max atom move = 1 2.50157e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41387 | 0.41387 | 0.41387 | 0.0 | 74.03 Neigh | 0.055387 | 0.055387 | 0.055387 | 0.0 | 9.91 Comm | 0.028125 | 0.028125 | 0.028125 | 0.0 | 5.03 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.12 Other | | 0.0608 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 122 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144425 -343.48762 -343.48762 148.38477 925.23989 122.79234 -602.87793 -343.48762 0 144500 -343.49109 -343.49109 -8.9160597 10.198419 -13.314788 -23.63181 -343.49109 0 144600 -343.49117 -343.49117 0.1793089 1.9093193 0.17185884 -1.5432514 -343.49117 0 144700 -343.49118 -343.49118 -0.079732916 -0.21318004 1.4430374 -1.4690561 -343.49118 0 144800 -343.49118 -343.49118 0.019253104 0.016356125 0.0060570451 0.035346142 -343.49118 0 144900 -343.49118 -343.49118 0.14592412 0.17455669 0.13160873 0.13160693 -343.49118 0 145000 -343.49118 -343.49118 0.0094622977 0.015032583 0.012597176 0.00075713403 -343.49118 0 145100 -343.49118 -343.49118 0.0017062033 0.0034594381 0.0021798496 -0.00052067776 -343.49118 0 145200 -343.49118 -343.49118 1.7739241e-05 0.00028202734 3.5908075e-05 -0.00026471769 -343.49118 0 145300 -343.49118 -343.49118 -3.6651131e-08 -3.0150772e-06 1.3066387e-06 1.598485e-06 -343.49118 0 145400 -343.49118 -343.49118 1.6131327e-08 1.0178601e-08 2.2921535e-08 1.5293847e-08 -343.49118 0 145417 -343.49118 -343.49118 -3.9739717e-08 -1.4273316e-08 -5.9069784e-08 -4.5876051e-08 -343.49118 0 Loop time of 1.03367 on 1 procs for 992 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.487617087 -343.491181476 -343.491181476 Force two-norm initial, final = 1.39076 9.60548e-11 Force max component initial, final = 1.14601 7.31906e-11 Final line search alpha, max atom move = 1 7.31906e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80747 | 0.80747 | 0.80747 | 0.0 | 78.12 Neigh | 0.056418 | 0.056418 | 0.056418 | 0.0 | 5.46 Comm | 0.021692 | 0.021692 | 0.021692 | 0.0 | 2.10 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.03 Modify | 0.013812 | 0.013812 | 0.013812 | 0.0 | 1.34 Other | | 0.134 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 123 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145417 -343.62309 -343.62309 88.014184 761.36326 112.52823 -609.84894 -343.62309 0 145500 -343.62671 -343.62671 -1.9186414 -5.5987331 -1.9203838 1.7631926 -343.62671 0 145600 -343.62676 -343.62676 -0.52664482 -1.8443238 0.42567749 -0.1612881 -343.62676 0 145700 -343.62676 -343.62676 0.22208823 0.10927523 0.50884233 0.048147134 -343.62676 0 145800 -343.62676 -343.62676 0.012650922 0.026524808 -0.35390643 0.36533439 -343.62676 0 145883 -343.62676 -343.62676 0.054862819 0.083314196 0.0039339938 0.077340266 -343.62676 0 Loop time of 0.54867 on 1 procs for 466 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.623092478 -343.626760265 -343.626760265 Force two-norm initial, final = 1.23367 0.00014113 Force max component initial, final = 0.943149 0.000103131 Final line search alpha, max atom move = 1 0.000103131 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39292 | 0.39292 | 0.39292 | 0.0 | 71.61 Neigh | 0.0664 | 0.0664 | 0.0664 | 0.0 | 12.10 Comm | 0.043256 | 0.043256 | 0.043256 | 0.0 | 7.88 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.10 Other | | 0.04546 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 145883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145883 -343.74273 -343.74273 -234.70013 32.929609 77.676027 -814.70604 -343.74273 0 145900 -343.74833 -343.74833 18.511527 -16.854254 22.649334 49.739501 -343.74833 0 146000 -343.74929 -343.74929 -28.854263 -16.103522 -50.967605 -19.491661 -343.74929 0 146100 -343.7493 -343.7493 2.1525068 0.20605205 3.956769 2.2946994 -343.7493 0 146200 -343.74931 -343.74931 -1.1037041 -0.99373634 -0.68264812 -1.6347279 -343.74931 0 146300 -343.74931 -343.74931 -0.011388255 -0.10790448 0.46464067 -0.39090095 -343.74931 0 146400 -343.74931 -343.74931 0.39448901 0.54580586 0.55750398 0.080157179 -343.74931 0 146500 -343.74931 -343.74931 0.019689046 0.20950752 -0.016512017 -0.13392837 -343.74931 0 146600 -343.74931 -343.74931 -0.0031735442 -0.0033721506 -0.012882922 0.0067344403 -343.74931 0 146700 -343.74931 -343.74931 -0.00077249808 0.0018882802 -0.0013750812 -0.0028306932 -343.74931 0 146800 -343.74931 -343.74931 -1.6597169e-05 -1.8586215e-05 -2.035455e-05 -1.0850743e-05 -343.74931 0 146860 -343.74931 -343.74931 -4.6141346e-06 -3.7222074e-06 -3.332444e-06 -6.7877525e-06 -343.74931 0 Loop time of 0.903283 on 1 procs for 977 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.742731738 -343.749311776 -343.749311776 Force two-norm initial, final = 1.05465 1.26694e-08 Force max component initial, final = 1.00932 8.4117e-09 Final line search alpha, max atom move = 1 8.4117e-09 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73906 | 0.73906 | 0.73906 | 0.0 | 81.82 Neigh | 0.048716 | 0.048716 | 0.048716 | 0.0 | 5.39 Comm | 0.022786 | 0.022786 | 0.022786 | 0.0 | 2.52 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.03 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.13 Other | | 0.09135 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2498 ave 2498 max 2498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 146860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146860 -343.85023 -343.85023 -561.17832 -738.72086 69.857908 -1014.672 -343.85023 0 146900 -343.85958 -343.85958 -19.491091 -35.54665 19.687191 -42.613813 -343.85958 0 147000 -343.86015 -343.86015 -3.9616752 -4.4033684 -18.475687 10.99403 -343.86015 0 147100 -343.86019 -343.86019 -1.0195327 -0.61658387 -0.94065256 -1.5013616 -343.86019 0 147200 -343.86019 -343.86019 -1.1346894 1.4968529 -1.7291 -3.1718212 -343.86019 0 147300 -343.86019 -343.86019 0.33453986 0.43841549 0.25148361 0.31372049 -343.86019 0 147400 -343.86019 -343.86019 0.035102263 0.03520911 0.01046838 0.059629301 -343.86019 0 147500 -343.86019 -343.86019 0.0018556589 0.033398442 -0.052280829 0.024449364 -343.86019 0 147515 -343.86019 -343.86019 0.067969827 0.043011699 0.11231408 0.048583702 -343.86019 0 Loop time of 0.404465 on 1 procs for 655 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 = -343.85023468 -343.860189619 -343.860189619 Force two-norm initial, final = 1.59674 0.000167355 Force max component initial, final = 1.25678 0.000138994 Final line search alpha, max atom move = 1 0.000138994 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28753 | 0.28753 | 0.28753 | 0.0 | 71.09 Neigh | 0.049646 | 0.049646 | 0.049646 | 0.0 | 12.27 Comm | 0.020056 | 0.020056 | 0.020056 | 0.0 | 4.96 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.04 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.18 Other | | 0.04636 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 164 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147515 -343.94537 -343.94537 -617.30234 -987.11325 110.11898 -974.91276 -343.94537 0 147600 -343.95474 -343.95474 -55.935607 -19.398202 -90.418937 -57.989683 -343.95474 0 147700 -343.95491 -343.95491 -15.496506 2.4266766 -27.682959 -21.233236 -343.95491 0 147800 -343.95491 -343.95491 0.44485243 0.84076965 0.23857707 0.25521056 -343.95491 0 147900 -343.95491 -343.95491 0.42702 -0.45165279 0.93642652 0.79628628 -343.95491 0 148000 -343.95491 -343.95491 -0.21009602 -0.63894782 0.295201 -0.28654124 -343.95491 0 148100 -343.95491 -343.95491 -0.075678996 -0.026578126 -0.15901956 -0.041439302 -343.95491 0 148200 -343.95491 -343.95491 -0.13517622 -0.026027227 -0.0084106612 -0.37109077 -343.95491 0 148300 -343.95491 -343.95491 0.0027723188 -0.0075736093 -0.013070258 0.028960824 -343.95491 0 148400 -343.95491 -343.95491 1.4849043e-05 1.8075493e-05 1.2736313e-05 1.3735322e-05 -343.95491 0 148500 -343.95491 -343.95491 -1.3997307e-08 8.8484558e-08 1.3355923e-07 -2.6403571e-07 -343.95491 0 148600 -343.95491 -343.95491 1.7810286e-09 4.0921922e-09 -6.2781327e-09 7.5290262e-09 -343.95491 0 148692 -343.95491 -343.95491 -4.3491733e-09 -2.2511033e-09 -5.5401873e-09 -5.2562293e-09 -343.95491 0 Loop time of 0.830133 on 1 procs for 1177 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.945371049 -343.954914207 -343.954914207 Force two-norm initial, final = 1.75733 1.00779e-11 Force max component initial, final = 1.22204 6.85175e-12 Final line search alpha, max atom move = 1 6.85175e-12 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64247 | 0.64247 | 0.64247 | 0.0 | 77.39 Neigh | 0.034025 | 0.034025 | 0.034025 | 0.0 | 4.10 Comm | 0.055953 | 0.055953 | 0.055953 | 0.0 | 6.74 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.04 Modify | 0.0013304 | 0.0013304 | 0.0013304 | 0.0 | 0.16 Other | | 0.09605 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 148692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148692 -344.01625 -344.01625 -491.55657 -889.3531 174.35312 -759.66974 -344.01625 0 148700 -344.02017 -344.02017 -162.92892 -97.316627 -84.740718 -306.72941 -344.02017 0 148800 -344.02244 -344.02244 11.037056 12.680777 8.3011068 12.129283 -344.02244 0 148900 -344.02251 -344.02251 0.3148398 0.80246297 0.92849171 -0.78643527 -344.02251 0 149000 -344.02252 -344.02252 0.07063418 0.2158067 -0.3844955 0.38059134 -344.02252 0 149100 -344.02252 -344.02252 0.00062150346 -0.013263615 -0.015428242 0.030556368 -344.02252 0 149200 -344.02252 -344.02252 0.00010495892 0.00065029707 0.00085747263 -0.0011928929 -344.02252 0 149277 -344.02252 -344.02252 -0.00010098483 -4.003302e-05 -3.6540282e-05 -0.00022638118 -344.02252 0 Loop time of 0.528753 on 1 procs for 585 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.016249709 -344.022515653 -344.022515653 Force two-norm initial, final = 1.48889 3.91766e-07 Force max component initial, final = 1.10045 2.80091e-07 Final line search alpha, max atom move = 1 2.80091e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40724 | 0.40724 | 0.40724 | 0.0 | 77.02 Neigh | 0.04207 | 0.04207 | 0.04207 | 0.0 | 7.96 Comm | 0.014045 | 0.014045 | 0.014045 | 0.0 | 2.66 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.12 Other | | 0.06464 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 149277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149277 -344.05487 -344.05487 -243.12007 -620.9752 266.64357 -375.02859 -344.05487 0 149300 -344.05706 -344.05706 -4.8352071 -82.160365 121.26404 -53.609296 -344.05706 0 149400 -344.05727 -344.05727 -24.878445 -21.173481 -49.452174 -4.0096786 -344.05727 0 149500 -344.05728 -344.05728 -0.63801329 -0.89854668 -1.3156835 0.30019033 -344.05728 0 149600 -344.05729 -344.05729 0.13013951 0.60183079 0.1509367 -0.36234896 -344.05729 0 149700 -344.05729 -344.05729 0.0077644088 0.0093384069 0.0062687337 0.0076860856 -344.05729 0 149800 -344.05729 -344.05729 -0.0014839727 -0.0014783817 -0.0012023913 -0.0017711451 -344.05729 0 149900 -344.05729 -344.05729 7.0986748e-06 8.5705276e-06 5.2459823e-06 7.4795144e-06 -344.05729 0 150000 -344.05729 -344.05729 -8.868662e-09 -7.3072061e-08 -2.4228875e-08 7.0694951e-08 -344.05729 0 150010 -344.05729 -344.05729 -1.5065395e-07 -1.9220408e-07 -1.3309899e-07 -1.2665877e-07 -344.05729 0 Loop time of 0.666412 on 1 procs for 733 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.054870812 -344.057288652 -344.057288652 Force two-norm initial, final = 0.969648 3.29565e-10 Force max component initial, final = 0.768063 2.3782e-10 Final line search alpha, max atom move = 1 2.3782e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52603 | 0.52603 | 0.52603 | 0.0 | 78.93 Neigh | 0.045948 | 0.045948 | 0.045948 | 0.0 | 6.89 Comm | 0.039356 | 0.039356 | 0.039356 | 0.0 | 5.91 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.03 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.10 Other | | 0.05421 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 150010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150010 -344.06019 -344.06019 37.466916 -319.01842 368.21703 63.202135 -344.06019 0 150100 -344.06095 -344.06095 2.8409701 2.4713497 2.0420338 4.0095268 -344.06095 0 150200 -344.06097 -344.06097 0.37230517 0.59780661 -0.64598341 1.1650923 -344.06097 0 150300 -344.06097 -344.06097 0.37207054 0.800212 -0.44432464 0.76032427 -344.06097 0 150400 -344.06097 -344.06097 -0.023944054 -0.03134404 -0.068759612 0.028271491 -344.06097 0 150500 -344.06097 -344.06097 -0.0043728879 -0.0074974476 -0.00181733 -0.0038038862 -344.06097 0 150600 -344.06097 -344.06097 -0.00092588621 -0.00022806375 -0.0013248216 -0.0012247733 -344.06097 0 150700 -344.06097 -344.06097 -0.0001032065 -0.00032036429 0.00019981259 -0.00018906779 -344.06097 0 150800 -344.06097 -344.06097 8.2495015e-10 1.6026848e-09 -1.2170965e-08 1.304313e-08 -344.06097 0 150900 -344.06097 -344.06097 2.1731903e-09 -5.0369704e-10 -1.9367869e-09 8.9600549e-09 -344.06097 0 150919 -344.06097 -344.06097 -9.2701481e-10 5.5483224e-10 2.0000784e-10 -3.5358845e-09 -344.06097 0 Loop time of 0.86568 on 1 procs for 909 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.060190809 -344.060969892 -344.060969892 Force two-norm initial, final = 0.614374 6.72963e-12 Force max component initial, final = 0.455347 4.37258e-12 Final line search alpha, max atom move = 1 4.37258e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74499 | 0.74499 | 0.74499 | 0.0 | 86.06 Neigh | 0.032882 | 0.032882 | 0.032882 | 0.0 | 3.80 Comm | 0.016159 | 0.016159 | 0.016159 | 0.0 | 1.87 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.09 Other | | 0.07066 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 150919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150919 -344.02883 -344.02883 240.8005 99.445521 240.38958 382.56639 -344.02883 0 151000 -344.03007 -344.03007 -2.9493027 -4.2680034 -1.9015792 -2.6783255 -344.03007 0 151100 -344.0301 -344.0301 0.15593813 -0.18086969 0.10141353 0.54727056 -344.0301 0 151200 -344.0301 -344.0301 -0.046623133 -0.032248169 -0.15229749 0.044676261 -344.0301 0 151300 -344.0301 -344.0301 -0.00032080055 0.00090310819 0.0005169159 -0.0023824257 -344.0301 0 151400 -344.0301 -344.0301 -0.00022485439 3.8787383e-05 -0.00036311789 -0.00035023266 -344.0301 0 151500 -344.0301 -344.0301 -6.077225e-06 1.825729e-05 -4.9009488e-05 1.2520524e-05 -344.0301 0 151600 -344.0301 -344.0301 -2.3125983e-07 -1.8151745e-07 -3.2419648e-07 -1.8806557e-07 -344.0301 0 151700 -344.0301 -344.0301 2.6104534e-08 -2.2159692e-08 6.7178399e-08 3.3294897e-08 -344.0301 0 151731 -344.0301 -344.0301 -3.1923253e-09 4.9528765e-10 -4.3534166e-09 -5.7188468e-09 -344.0301 0 Loop time of 0.695017 on 1 procs for 812 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.028829686 -344.030099964 -344.030099964 Force two-norm initial, final = 0.58796 9.56622e-12 Force max component initial, final = 0.473109 7.07252e-12 Final line search alpha, max atom move = 1 7.07252e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57898 | 0.57898 | 0.57898 | 0.0 | 83.30 Neigh | 0.0383 | 0.0383 | 0.0383 | 0.0 | 5.51 Comm | 0.01434 | 0.01434 | 0.01434 | 0.0 | 2.06 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.10 Other | | 0.06254 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 151731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151731 -344.0018 -344.0018 270.46787 -105.52586 485.56882 431.36063 -344.0018 0 151800 -344.00358 -344.00358 -8.9302927 1.3759272 -17.947138 -10.219667 -344.00358 0 151900 -344.00361 -344.00361 0.90544702 0.68174606 1.3235281 0.71106685 -344.00361 0 152000 -344.00361 -344.00361 0.51874281 0.57824719 0.9568488 0.021132438 -344.00361 0 152100 -344.00361 -344.00361 0.023061679 0.7952805 -0.94561336 0.21951789 -344.00361 0 152200 -344.00361 -344.00361 0.013949138 0.049790857 0.027575252 -0.035518695 -344.00361 0 152300 -344.00361 -344.00361 -0.029416017 0.046353812 -0.079269988 -0.055331876 -344.00361 0 152400 -344.00361 -344.00361 0.035935815 -0.0046512936 0.078009086 0.034449654 -344.00361 0 152500 -344.00361 -344.00361 0.13057627 0.16578943 0.12006448 0.10587491 -344.00361 0 152600 -344.00361 -344.00361 0.00020745351 0.00041269962 0.00040110897 -0.00019144806 -344.00361 0 152700 -344.00361 -344.00361 -9.4109375e-08 -4.0010894e-06 4.3111506e-07 3.2876463e-06 -344.00361 0 152800 -344.00361 -344.00361 -8.553592e-09 -3.0606526e-08 1.6195538e-08 -1.1249788e-08 -344.00361 0 152900 -344.00361 -344.00361 -8.841819e-09 -2.1694448e-08 -1.105409e-08 6.2230806e-09 -344.00361 0 152968 -344.00361 -344.00361 -2.370097e-09 -4.1993061e-09 -3.1038688e-09 1.9288393e-10 -344.00361 0 Loop time of 1.08751 on 1 procs for 1237 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.001803913 -344.003611485 -344.003611485 Force two-norm initial, final = 0.829754 6.69618e-12 Force max component initial, final = 0.600599 5.19695e-12 Final line search alpha, max atom move = 1 5.19695e-12 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8853 | 0.8853 | 0.8853 | 0.0 | 81.41 Neigh | 0.047649 | 0.047649 | 0.047649 | 0.0 | 4.38 Comm | 0.026553 | 0.026553 | 0.026553 | 0.0 | 2.44 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.03 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.10 Other | | 0.1266 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152968 -343.95637 -343.95637 330.72633 -53.927857 519.60121 526.50562 -343.95637 0 153000 -343.95861 -343.95861 1.444427 -1.6403675 -1.691314 7.6649624 -343.95861 0 153100 -343.95875 -343.95875 -0.90002348 3.8234945 -9.2486005 2.7250356 -343.95875 0 153200 -343.95876 -343.95876 -0.85114837 -0.56319499 -0.68598032 -1.3042698 -343.95876 0 153300 -343.95876 -343.95876 -0.12632391 0.054035545 -0.24507344 -0.18793385 -343.95876 0 153400 -343.95876 -343.95876 0.008102545 0.0084809618 0.0070029901 0.0088236831 -343.95876 0 153500 -343.95876 -343.95876 -0.00059307063 -0.00067374443 -0.00058126901 -0.00052419845 -343.95876 0 153600 -343.95876 -343.95876 -3.0473432e-06 -2.1425106e-06 2.7560054e-06 -9.7555243e-06 -343.95876 0 153700 -343.95876 -343.95876 6.9488719e-08 1.2917362e-07 1.5972821e-08 6.3319716e-08 -343.95876 0 153800 -343.95876 -343.95876 2.0291002e-09 -4.9126759e-10 -3.3240587e-10 6.910974e-09 -343.95876 0 153853 -343.95876 -343.95876 1.3637694e-09 1.232979e-09 1.3850801e-09 1.473249e-09 -343.95876 0 Loop time of 0.638016 on 1 procs for 885 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.956372562 -343.958755687 -343.958755687 Force two-norm initial, final = 0.936612 3.51347e-12 Force max component initial, final = 0.651372 1.82275e-12 Final line search alpha, max atom move = 1 1.82275e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48525 | 0.48525 | 0.48525 | 0.0 | 76.06 Neigh | 0.06432 | 0.06432 | 0.06432 | 0.0 | 10.08 Comm | 0.016284 | 0.016284 | 0.016284 | 0.0 | 2.55 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.04 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.12 Other | | 0.07116 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 153853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153853 -343.89838 -343.89838 332.90048 -68.555843 520.31998 546.93729 -343.89838 0 153900 -343.90077 -343.90077 -7.0793705 -9.6841987 -13.377154 1.8232407 -343.90077 0 154000 -343.90085 -343.90085 13.141897 15.4589 3.6875125 20.27928 -343.90085 0 154100 -343.90086 -343.90086 -0.1068218 -0.39441951 -0.04445481 0.11840891 -343.90086 0 154200 -343.90086 -343.90086 -0.2589209 -0.16747473 -0.35292415 -0.25636381 -343.90086 0 154300 -343.90086 -343.90086 -0.00024611771 -0.00047692957 0.00086708171 -0.0011285053 -343.90086 0 154400 -343.90086 -343.90086 -0.00037141422 -0.00037963644 -0.00053285208 -0.00020175413 -343.90086 0 154500 -343.90086 -343.90086 2.6292348e-06 2.5720973e-06 2.8629071e-07 5.0293165e-06 -343.90086 0 154600 -343.90086 -343.90086 8.8485123e-08 8.2424887e-09 1.2834733e-07 1.2886555e-07 -343.90086 0 154700 -343.90086 -343.90086 -1.6179123e-08 -2.4950178e-08 -3.1815291e-08 8.228099e-09 -343.90086 0 154714 -343.90086 -343.90086 -3.2505775e-09 -8.980322e-09 -3.1038106e-09 2.3324001e-09 -343.90086 0 Loop time of 0.460478 on 1 procs for 861 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.898375528 -343.9008591 -343.9008591 Force two-norm initial, final = 0.957086 1.39577e-11 Force max component initial, final = 0.676824 1.11191e-11 Final line search alpha, max atom move = 1 1.11191e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37274 | 0.37274 | 0.37274 | 0.0 | 80.95 Neigh | 0.025083 | 0.025083 | 0.025083 | 0.0 | 5.45 Comm | 0.01586 | 0.01586 | 0.01586 | 0.0 | 3.44 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.04 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.15 Other | | 0.04592 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 154714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154714 -343.8352 -343.8352 282.44747 -121.63173 469.51988 499.45425 -343.8352 0 154800 -343.83727 -343.83727 -2.9993569 -4.1238337 -3.8904706 -0.98376647 -343.83727 0 154900 -343.8373 -343.8373 -0.90042276 -1.8452703 -1.5008743 0.64487627 -343.8373 0 155000 -343.8373 -343.8373 -0.10740816 -0.22369365 -0.076840541 -0.0216903 -343.8373 0 155100 -343.8373 -343.8373 -0.0009189581 -0.0030079616 -0.004115214 0.0043663013 -343.8373 0 155200 -343.8373 -343.8373 -0.00013694774 -0.00046233206 0.0005084569 -0.00045696805 -343.8373 0 155300 -343.8373 -343.8373 -1.4135814e-06 -2.2352342e-06 -3.0380677e-06 1.0325577e-06 -343.8373 0 155400 -343.8373 -343.8373 9.4776185e-09 2.0501615e-08 1.1390875e-08 -3.4596341e-09 -343.8373 0 155482 -343.8373 -343.8373 4.8072264e-09 3.4162117e-09 3.4463757e-09 7.5590918e-09 -343.8373 0 Loop time of 0.664509 on 1 procs for 768 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.835203323 -343.83730016 -343.83730016 Force two-norm initial, final = 0.878483 1.17423e-11 Force max component initial, final = 0.618232 9.35719e-12 Final line search alpha, max atom move = 1 9.35719e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48815 | 0.48815 | 0.48815 | 0.0 | 73.46 Neigh | 0.035762 | 0.035762 | 0.035762 | 0.0 | 5.38 Comm | 0.040019 | 0.040019 | 0.040019 | 0.0 | 6.02 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.11 Other | | 0.09971 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 102 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155482 -343.77669 -343.77669 205.05239 -177.90099 383.28491 409.77324 -343.77669 0 155500 -343.77792 -343.77792 8.7637859 5.6098765 16.566148 4.1153334 -343.77792 0 155600 -343.77811 -343.77811 -1.4076061 -2.9645966 -2.7598938 1.501672 -343.77811 0 155700 -343.77812 -343.77812 -0.20258028 -0.099401071 -0.1567923 -0.35154748 -343.77812 0 155800 -343.77812 -343.77812 -0.35834644 -0.67352931 0.19174079 -0.5932508 -343.77812 0 155900 -343.77812 -343.77812 -0.086553032 0.033617861 -0.078611831 -0.21466513 -343.77812 0 156000 -343.77812 -343.77812 -0.084136724 -0.17934838 -0.13223022 0.059168422 -343.77812 0 156100 -343.77812 -343.77812 -0.0031640117 -0.0027691914 0.0003018572 -0.0070247011 -343.77812 0 156200 -343.77812 -343.77812 -0.0011692122 0.01604208 -0.02442142 0.004871704 -343.77812 0 156223 -343.77812 -343.77812 1.1012788e-06 -0.0023761243 0.0042766289 -0.0018972007 -343.77812 0 Loop time of 0.388439 on 1 procs for 741 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.776689601 -343.778120904 -343.778120904 Force two-norm initial, final = 0.741261 6.80759e-06 Force max component initial, final = 0.507348 5.29446e-06 Final line search alpha, max atom move = 1 5.29446e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29687 | 0.29687 | 0.29687 | 0.0 | 76.43 Neigh | 0.020619 | 0.020619 | 0.020619 | 0.0 | 5.31 Comm | 0.020464 | 0.020464 | 0.020464 | 0.0 | 5.27 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.09 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.19 Other | | 0.04939 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156223 -343.73181 -343.73181 143.62027 -169.75997 286.20444 314.41632 -343.73181 0 156300 -343.73261 -343.73261 10.193864 4.643672 25.173672 0.76424909 -343.73261 0 156400 -343.73263 -343.73263 -0.80831609 -0.68946913 -0.82720344 -0.90827569 -343.73263 0 156500 -343.73263 -343.73263 -0.99821709 -0.39495 -1.3908345 -1.2088668 -343.73263 0 156600 -343.73263 -343.73263 0.0055254513 0.041416665 -0.0022190783 -0.022621232 -343.73263 0 156700 -343.73263 -343.73263 1.3637262e-05 1.7852165e-05 3.5100937e-06 1.9549527e-05 -343.73263 0 156800 -343.73263 -343.73263 -1.496101e-09 2.8234965e-07 5.8541362e-08 -3.4537931e-07 -343.73263 0 156890 -343.73263 -343.73263 2.6811307e-08 -2.6044206e-08 4.641336e-08 6.0064767e-08 -343.73263 0 Loop time of 0.35717 on 1 procs for 667 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.731810705 -343.732628275 -343.732628275 Force two-norm initial, final = 0.575493 1.03927e-10 Force max component initial, final = 0.389361 7.43817e-11 Final line search alpha, max atom move = 1 7.43817e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27032 | 0.27032 | 0.27032 | 0.0 | 75.68 Neigh | 0.021211 | 0.021211 | 0.021211 | 0.0 | 5.94 Comm | 0.014097 | 0.014097 | 0.014097 | 0.0 | 3.95 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.04 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.18 Other | | 0.05077 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 156890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156890 -343.7046 -343.7046 98.343936 -108.66745 181.05629 222.64296 -343.7046 0 156900 -343.70487 -343.70487 -11.892165 -27.955627 -15.131681 7.4108114 -343.70487 0 157000 -343.70496 -343.70496 -2.2347124 -1.2700403 -4.2594727 -1.1746243 -343.70496 0 157100 -343.70496 -343.70496 -0.041652153 -0.24448089 -0.11340648 0.23293091 -343.70496 0 157200 -343.70496 -343.70496 0.60179598 0.67917357 0.43458764 0.69162672 -343.70496 0 157300 -343.70496 -343.70496 -0.23281025 -0.051737267 -0.3377161 -0.30897738 -343.70496 0 157400 -343.70496 -343.70496 -0.069482553 0.080288996 -0.20678023 -0.081956424 -343.70496 0 157500 -343.70496 -343.70496 -0.021200258 -0.03042581 -0.022448587 -0.010726376 -343.70496 0 157600 -343.70496 -343.70496 -2.3532872e-05 -0.00084029596 0.00083072009 -6.1022748e-05 -343.70496 0 157700 -343.70496 -343.70496 -6.927084e-08 4.426593e-07 -6.6855786e-07 1.808603e-08 -343.70496 0 157800 -343.70496 -343.70496 4.4156905e-09 -5.2342902e-09 -5.9126971e-09 2.4394059e-08 -343.70496 0 157900 -343.70496 -343.70496 5.7411647e-09 -1.6925586e-09 1.2916424e-08 5.9996286e-09 -343.70496 0 158000 -343.70496 -343.70496 -8.2903086e-09 -8.6481472e-09 -6.3319155e-09 -9.8908632e-09 -343.70496 0 158100 -343.70496 -343.70496 -1.8252863e-09 -1.6604639e-09 -1.7635026e-10 -3.6390448e-09 -343.70496 0 158153 -343.70496 -343.70496 6.4615736e-09 6.4581123e-09 4.3854747e-09 8.5411339e-09 -343.70496 0 Loop time of 0.80652 on 1 procs for 1263 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.704595757 -343.704961383 -343.704961383 Force two-norm initial, final = 0.385579 1.43768e-11 Force max component initial, final = 0.275752 1.05784e-11 Final line search alpha, max atom move = 1 1.05784e-11 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64977 | 0.64977 | 0.64977 | 0.0 | 80.56 Neigh | 0.015021 | 0.015021 | 0.015021 | 0.0 | 1.86 Comm | 0.033959 | 0.033959 | 0.033959 | 0.0 | 4.21 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.03 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.15 Other | | 0.1062 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 158153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158153 -343.69449 -343.69449 53.045278 -37.442473 67.65021 128.9281 -343.69449 0 158200 -343.69459 -343.69459 2.0441183 1.3739387 0.72351496 4.0349013 -343.69459 0 158300 -343.6946 -343.6946 -0.85838542 -0.61700926 -0.82883637 -1.1293106 -343.6946 0 158400 -343.6946 -343.6946 -0.39873365 -0.42117914 -0.23372009 -0.54130172 -343.6946 0 158500 -343.6946 -343.6946 -0.17302849 -0.18100761 -0.10468945 -0.23338841 -343.6946 0 158600 -343.6946 -343.6946 -0.0079445549 0.32259966 -0.14536023 -0.20107309 -343.6946 0 158700 -343.6946 -343.6946 -0.18434746 -0.22140134 -0.13980718 -0.19183387 -343.6946 0 158800 -343.6946 -343.6946 -0.014630231 -0.028472889 -0.032867478 0.017449672 -343.6946 0 158900 -343.6946 -343.6946 0.22215352 0.1254362 0.20410564 0.33691873 -343.6946 0 158983 -343.6946 -343.6946 -0.0014798561 -0.001671174 -0.0014628236 -0.0013055706 -343.6946 0 Loop time of 0.440012 on 1 procs for 830 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.694494414 -343.694601841 -343.694601841 Force two-norm initial, final = 0.189285 3.34338e-06 Force max component initial, final = 0.159697 2.0702e-06 Final line search alpha, max atom move = 1 2.0702e-06 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34965 | 0.34965 | 0.34965 | 0.0 | 79.46 Neigh | 0.0077615 | 0.0077615 | 0.0077615 | 0.0 | 1.76 Comm | 0.015664 | 0.015664 | 0.015664 | 0.0 | 3.56 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.04 Modify | 0.0014589 | 0.0014589 | 0.0014589 | 0.0 | 0.33 Other | | 0.06531 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 158983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158983 -343.7007 -343.7007 7.0155139 29.294261 -42.202248 33.954528 -343.7007 0 159000 -343.70073 -343.70073 -5.715347 -4.3384042 -13.224484 0.4168467 -343.70073 0 159100 -343.70073 -343.70073 1.0908014 -0.30563257 2.6214984 0.95653828 -343.70073 0 159200 -343.70073 -343.70073 -0.2098432 -0.41242646 -0.78993674 0.57283361 -343.70073 0 159300 -343.70073 -343.70073 -0.0079474735 -0.059211309 0.0073815826 0.027987306 -343.70073 0 159400 -343.70073 -343.70073 0.0023087123 0.00038962916 0.0022453383 0.0042911695 -343.70073 0 159499 -343.70073 -343.70073 -5.487976e-06 4.1507557e-06 1.7552636e-06 -2.2369947e-05 -343.70073 0 Loop time of 0.292866 on 1 procs for 516 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.700699936 -343.700734063 -343.700734063 Force two-norm initial, final = 0.0791596 7.51868e-08 Force max component initial, final = 0.0522762 2.7709e-08 Final line search alpha, max atom move = 1 2.7709e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22415 | 0.22415 | 0.22415 | 0.0 | 76.54 Neigh | 0.0025599 | 0.0025599 | 0.0025599 | 0.0 | 0.87 Comm | 0.010054 | 0.010054 | 0.010054 | 0.0 | 3.43 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.04 Modify | 0.0069737 | 0.0069737 | 0.0069737 | 0.0 | 2.38 Other | | 0.049 | | | 16.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 159499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159499 -343.72362 -343.72362 -34.485071 99.599441 -145.40696 -57.647693 -343.72362 0 159500 -343.72364 -343.72364 61.615472 99.800994 15.984989 69.060434 -343.72364 0 159600 -343.72376 -343.72376 -0.30450886 0.065992627 -0.13309294 -0.84642629 -343.72376 0 159700 -343.72376 -343.72376 -0.35359183 -0.37456053 -0.04885713 -0.63735784 -343.72376 0 159800 -343.72376 -343.72376 -0.41210265 -0.28493288 -0.086090022 -0.86528506 -343.72376 0 159900 -343.72376 -343.72376 -0.1250934 -0.34521136 -0.087188394 0.057119556 -343.72376 0 160000 -343.72376 -343.72376 -0.054574411 -0.010491434 -0.03959095 -0.11364085 -343.72376 0 160095 -343.72376 -343.72376 -0.0050405962 -0.019893105 -0.034837582 0.039608899 -343.72376 0 Loop time of 0.506486 on 1 procs for 596 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.723618521 -343.723756973 -343.723756973 Force two-norm initial, final = 0.233933 7.70879e-05 Force max component initial, final = 0.180116 4.90622e-05 Final line search alpha, max atom move = 1 4.90622e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4528 | 0.4528 | 0.4528 | 0.0 | 89.40 Neigh | 0.0034995 | 0.0034995 | 0.0034995 | 0.0 | 0.69 Comm | 0.011182 | 0.011182 | 0.011182 | 0.0 | 2.21 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.12 Other | | 0.03823 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 160095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160095 -343.7638 -343.7638 -92.478792 146.2938 -261.05565 -162.67453 -343.7638 0 160100 -343.7639 -343.7639 -59.653749 8.0262655 -80.657352 -106.33016 -343.7639 0 160200 -343.76427 -343.76427 3.2332336 4.224376 3.8729768 1.6023479 -343.76427 0 160300 -343.76427 -343.76427 -0.26455893 -0.54541942 -0.89693925 0.64868189 -343.76427 0 160361 -343.76427 -343.76427 0.084279918 0.059944189 0.046078387 0.14681718 -343.76427 0 Loop time of 0.139928 on 1 procs for 266 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.763801499 -343.764269543 -343.764269543 Force two-norm initial, final = 0.429511 0.000206681 Force max component initial, final = 0.323358 0.000181846 Final line search alpha, max atom move = 1 0.000181846 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10552 | 0.10552 | 0.10552 | 0.0 | 75.41 Neigh | 0.011847 | 0.011847 | 0.011847 | 0.0 | 8.47 Comm | 0.005769 | 0.005769 | 0.005769 | 0.0 | 4.12 Output | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.03 Modify | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.19 Other | | 0.01647 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 160361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160361 -343.81779 -343.81779 -168.72486 140.19766 -371.49429 -274.87794 -343.81779 0 160400 -343.81874 -343.81874 -6.6290161 -11.036243 -1.5844884 -7.2663171 -343.81874 0 160500 -343.81877 -343.81877 4.5754147 -1.3290791 -0.068205385 15.123528 -343.81877 0 160600 -343.81877 -343.81877 0.29532119 -0.2189565 0.46167566 0.64324441 -343.81877 0 160700 -343.81877 -343.81877 -0.085756319 -0.32426164 -0.01187126 0.07886394 -343.81877 0 160800 -343.81877 -343.81877 -0.014050084 0.11543769 -0.044705159 -0.11288278 -343.81877 0 160900 -343.81877 -343.81877 -0.00014899381 -0.00013252291 -0.00080770574 0.00049324723 -343.81877 0 161000 -343.81877 -343.81877 -3.2452165e-05 -1.080223e-05 -3.9014714e-05 -4.7539552e-05 -343.81877 0 161100 -343.81877 -343.81877 -2.9734561e-08 -4.5368204e-08 -5.7009762e-08 1.3174284e-08 -343.81877 0 161144 -343.81877 -343.81877 -4.5811123e-10 -8.5387002e-09 7.0408909e-09 1.2347564e-10 -343.81877 0 Loop time of 0.813016 on 1 procs for 783 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.81779191 -343.818770374 -343.818770374 Force two-norm initial, final = 0.60967 2.77045e-11 Force max component initial, final = 0.460109 1.05713e-11 Final line search alpha, max atom move = 1 1.05713e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62781 | 0.62781 | 0.62781 | 0.0 | 77.22 Neigh | 0.065686 | 0.065686 | 0.065686 | 0.0 | 8.08 Comm | 0.021596 | 0.021596 | 0.021596 | 0.0 | 2.66 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.03 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.11 Other | | 0.09681 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 161144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161144 -343.87692 -343.87692 -252.62528 78.513883 -459.86146 -376.52826 -343.87692 0 161200 -343.87844 -343.87844 -5.7154189 -7.1350346 -0.153453 -9.8577693 -343.87844 0 161300 -343.87847 -343.87847 0.22602235 0.32249192 -0.068845151 0.42442029 -343.87847 0 161400 -343.87847 -343.87847 -0.072415936 -0.16955407 0.13806549 -0.18575923 -343.87847 0 161500 -343.87847 -343.87847 0.083370923 0.097388764 0.075570457 0.077153549 -343.87847 0 161600 -343.87847 -343.87847 -0.0031521435 0.00042005501 -0.0040913765 -0.0057851091 -343.87847 0 161700 -343.87847 -343.87847 1.9479057e-05 5.9664332e-05 9.4870644e-05 -9.6097807e-05 -343.87847 0 161800 -343.87847 -343.87847 8.0172317e-06 9.4824838e-06 1.2921909e-05 1.6473022e-06 -343.87847 0 161900 -343.87847 -343.87847 2.7104036e-08 1.8303631e-07 2.3378496e-07 -3.3550916e-07 -343.87847 0 162000 -343.87847 -343.87847 -2.6994927e-08 -1.5679936e-08 -1.7287491e-08 -4.8017355e-08 -343.87847 0 162100 -343.87847 -343.87847 -4.7649227e-09 -2.1776072e-09 -5.5803351e-09 -6.5368256e-09 -343.87847 0 162112 -343.87847 -343.87847 3.9455132e-10 1.1610005e-09 6.2703417e-10 -6.0438068e-10 -343.87847 0 Loop time of 0.746045 on 1 procs for 968 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.87691606 -343.878465824 -343.878465824 Force two-norm initial, final = 0.757654 2.27856e-12 Force max component initial, final = 0.569467 1.43707e-12 Final line search alpha, max atom move = 1 1.43707e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58762 | 0.58762 | 0.58762 | 0.0 | 78.77 Neigh | 0.032975 | 0.032975 | 0.032975 | 0.0 | 4.42 Comm | 0.041622 | 0.041622 | 0.041622 | 0.0 | 5.58 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.03 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.13 Other | | 0.08262 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162112 -343.93142 -343.93142 -293.53696 37.04781 -494.79402 -422.86466 -343.93142 0 162200 -343.93322 -343.93322 0.94227995 -2.2234685 12.337214 -7.2869053 -343.93322 0 162300 -343.93323 -343.93323 1.0850102 0.77798278 1.1233827 1.3536653 -343.93323 0 162400 -343.93323 -343.93323 -0.10414602 -0.024163939 -0.083919218 -0.20435489 -343.93323 0 162500 -343.93323 -343.93323 0.0019557151 -0.19655114 0.028028436 0.17438985 -343.93323 0 162600 -343.93323 -343.93323 -0.0034005948 0.0021926951 0.0059580532 -0.018352533 -343.93323 0 162700 -343.93323 -343.93323 -0.061997983 -0.1365276 -0.061611448 0.0121451 -343.93323 0 162800 -343.93323 -343.93323 -0.0071953026 0.0071268529 -0.035068187 0.0063554262 -343.93323 0 162900 -343.93323 -343.93323 -0.00043998247 -0.00027670066 -0.00082914877 -0.00021409799 -343.93323 0 162936 -343.93323 -343.93323 -0.00013091838 -0.00012357835 -0.00011285445 -0.00015632232 -343.93323 0 Loop time of 0.696527 on 1 procs for 824 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.931417004 -343.933232124 -343.933232124 Force two-norm initial, final = 0.823688 3.79419e-07 Force max component initial, final = 0.612599 1.93513e-07 Final line search alpha, max atom move = 1 1.93513e-07 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55543 | 0.55543 | 0.55543 | 0.0 | 79.74 Neigh | 0.019155 | 0.019155 | 0.019155 | 0.0 | 2.75 Comm | 0.039339 | 0.039339 | 0.039339 | 0.0 | 5.65 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.11 Other | | 0.0817 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 162936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162936 -343.97396 -343.97396 -284.8983 36.927147 -479.55337 -412.06866 -343.97396 0 163000 -343.97564 -343.97564 -2.9883322 -3.9292802 -1.1918373 -3.8438791 -343.97564 0 163100 -343.97566 -343.97566 -0.4321359 -0.76280165 -0.30173063 -0.23187542 -343.97566 0 163200 -343.97566 -343.97566 -0.13518946 -0.07757545 -0.18596771 -0.14202522 -343.97566 0 163300 -343.97566 -343.97566 0.0017240107 -0.003841169 0.0070262028 0.0019869982 -343.97566 0 163400 -343.97566 -343.97566 -2.979636e-06 -3.6158871e-06 -3.8898311e-06 -1.4331897e-06 -343.97566 0 163500 -343.97566 -343.97566 1.8253924e-09 -3.0848545e-09 5.2955723e-09 3.2654594e-09 -343.97566 0 163555 -343.97566 -343.97566 2.7968665e-09 -1.0900133e-10 4.0574111e-09 4.4421896e-09 -343.97566 0 Loop time of 0.745931 on 1 procs for 619 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.973959747 -343.975661365 -343.975661365 Force two-norm initial, final = 0.799532 8.24528e-12 Force max component initial, final = 0.593592 5.49782e-12 Final line search alpha, max atom move = 1 5.49782e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57125 | 0.57125 | 0.57125 | 0.0 | 76.58 Neigh | 0.048978 | 0.048978 | 0.048978 | 0.0 | 6.57 Comm | 0.022908 | 0.022908 | 0.022908 | 0.0 | 3.07 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.09 Other | | 0.102 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 163555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163555 -343.99978 -343.99978 -241.22091 77.469368 -444.95633 -356.17576 -343.99978 0 163600 -344.00106 -344.00106 -1.5953693 -1.8672221 -1.138072 -1.7808139 -344.00106 0 163700 -344.00108 -344.00108 2.8225259 -2.5124371 -5.0271485 16.007163 -344.00108 0 163800 -344.00108 -344.00108 0.063387164 -0.33426321 0.50520169 0.019223012 -344.00108 0 163900 -344.00108 -344.00108 0.20795673 0.26182937 0.22243592 0.13960491 -344.00108 0 164000 -344.00108 -344.00108 -0.12638721 -0.12214432 -0.13694979 -0.12006753 -344.00108 0 164100 -344.00108 -344.00108 0.00061615755 -0.0012810474 0.0016380402 0.0014914798 -344.00108 0 164200 -344.00108 -344.00108 0.0010173289 0.0006738529 0.0046677924 -0.0022896587 -344.00108 0 164300 -344.00108 -344.00108 1.4638069e-06 1.8270086e-06 1.0224221e-06 1.54199e-06 -344.00108 0 164349 -344.00108 -344.00108 8.4911172e-08 4.3869915e-07 -2.2866131e-07 4.469567e-08 -344.00108 0 Loop time of 1.03501 on 1 procs for 794 steps with 116 atoms 35.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.999778734 -344.001084703 -344.001084703 Force two-norm initial, final = 0.724166 6.95171e-10 Force max component initial, final = 0.550646 5.42651e-10 Final line search alpha, max atom move = 1 5.42651e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82115 | 0.82115 | 0.82115 | 0.0 | 79.34 Neigh | 0.026716 | 0.026716 | 0.026716 | 0.0 | 2.58 Comm | 0.015897 | 0.015897 | 0.015897 | 0.0 | 1.54 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.07 Other | | 0.1704 | | | 16.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 164349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164349 -344.00474 -344.00474 -128.71737 220.6538 -391.42347 -215.38245 -344.00474 0 164400 -344.0054 -344.0054 -5.300712 9.0254897 4.4078103 -29.335436 -344.0054 0 164500 -344.00541 -344.00541 1.7719067 2.5888291 0.20594293 2.5209482 -344.00541 0 164600 -344.00541 -344.00541 -1.1346972 -1.0002778 -1.6503453 -0.75346838 -344.00541 0 164700 -344.00541 -344.00541 0.016930683 0.0082950337 0.025082627 0.017414388 -344.00541 0 164800 -344.00541 -344.00541 -5.7308779e-06 -0.00035279182 0.00021177959 0.00012381959 -344.00541 0 164900 -344.00541 -344.00541 -2.2077525e-06 -4.6319932e-06 -7.2864688e-06 5.2952047e-06 -344.00541 0 164926 -344.00541 -344.00541 -3.4715384e-07 -3.9739916e-07 -1.4256238e-07 -5.0149999e-07 -344.00541 0 Loop time of 0.579609 on 1 procs for 577 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.004735834 -344.005410126 -344.005410126 Force two-norm initial, final = 0.622601 8.15386e-10 Force max component initial, final = 0.484307 6.20484e-10 Final line search alpha, max atom move = 1 6.20484e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45658 | 0.45658 | 0.45658 | 0.0 | 78.77 Neigh | 0.029505 | 0.029505 | 0.029505 | 0.0 | 5.09 Comm | 0.024647 | 0.024647 | 0.024647 | 0.0 | 4.25 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.10 Other | | 0.06815 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 164926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164926 -343.98287 -343.98287 116.23004 522.0568 -310.04315 136.67646 -343.98287 0 165000 -343.984 -343.984 -1.7344666 -0.81144863 0.27617087 -4.6681221 -343.984 0 165100 -343.98401 -343.98401 -2.313868 -1.9949002 -3.5379597 -1.408744 -343.98401 0 165200 -343.98402 -343.98402 -6.0511058 -4.4985309 -7.0642915 -6.5904952 -343.98402 0 165300 -343.98402 -343.98402 -2.1135956 -1.3679779 -3.5508864 -1.4219225 -343.98402 0 165400 -343.98402 -343.98402 0.052649201 0.093739193 0.051442661 0.01276575 -343.98402 0 165500 -343.98402 -343.98402 -0.0040593641 0.0036060655 0.019097089 -0.034881247 -343.98402 0 165600 -343.98402 -343.98402 -0.022116943 0.031985065 -0.00034787803 -0.097988016 -343.98402 0 165700 -343.98402 -343.98402 0.0032080138 -0.016094403 0.044421232 -0.018702788 -343.98402 0 165800 -343.98402 -343.98402 -0.0010465484 -0.001134109 -0.00082298593 -0.0011825502 -343.98402 0 165900 -343.98402 -343.98402 -3.1021596e-05 6.99026e-05 6.5400825e-06 -0.00016950747 -343.98402 0 166000 -343.98402 -343.98402 1.4290748e-07 5.2005636e-07 5.9844574e-07 -6.8977966e-07 -343.98402 0 166100 -343.98402 -343.98402 1.5028555e-09 4.5581529e-10 -6.4314688e-09 1.048422e-08 -343.98402 0 166200 -343.98402 -343.98402 4.2044638e-09 5.5632344e-09 2.5902729e-09 4.459884e-09 -343.98402 0 166300 -343.98402 -343.98402 8.5497666e-11 8.4791864e-10 -6.0042226e-09 5.412797e-09 -343.98402 0 166311 -343.98402 -343.98402 -1.0441046e-08 -4.9626269e-09 -2.0855535e-08 -5.5049769e-09 -343.98402 0 Loop time of 1.40487 on 1 procs for 1385 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.982868309 -343.984022669 -343.984022669 Force two-norm initial, final = 0.779166 2.74858e-11 Force max component initial, final = 0.645874 2.5816e-11 Final line search alpha, max atom move = 1 2.5816e-11 Iterations, force evaluations = 1385 2770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0931 | 1.0931 | 1.0931 | 0.0 | 77.81 Neigh | 0.037779 | 0.037779 | 0.037779 | 0.0 | 2.69 Comm | 0.040746 | 0.040746 | 0.040746 | 0.0 | 2.90 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.03 Modify | 0.0015321 | 0.0015321 | 0.0015321 | 0.0 | 0.11 Other | | 0.2313 | | | 16.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166311 -343.92969 -343.92969 393.57396 830.51334 -225.85467 576.06321 -343.92969 0 166400 -343.93343 -343.93343 -39.983757 29.592059 -93.749569 -55.79376 -343.93343 0 166500 -343.93347 -343.93347 0.10702275 -0.15431065 0.18429474 0.29108415 -343.93347 0 166600 -343.93347 -343.93347 0.2080804 0.42304653 1.6513748 -1.4501802 -343.93347 0 166700 -343.93348 -343.93348 0.21761307 0.085159343 0.6486892 -0.081009346 -343.93348 0 166800 -343.93348 -343.93348 0.0017086941 0.0057519145 0.0037730323 -0.0043988645 -343.93348 0 166900 -343.93348 -343.93348 0.0035957012 0.0039298638 0.003136999 0.0037202408 -343.93348 0 167000 -343.93348 -343.93348 0.0011524667 0.001662932 0.0006639284 0.0011305398 -343.93348 0 167100 -343.93348 -343.93348 -5.7833141e-07 2.8649129e-05 3.9975222e-06 -3.4381645e-05 -343.93348 0 167200 -343.93348 -343.93348 2.3645754e-09 -1.8581053e-09 2.8482886e-09 6.1035431e-09 -343.93348 0 167249 -343.93348 -343.93348 1.4365786e-09 -5.0632081e-10 2.336469e-10 4.5824096e-09 -343.93348 0 Loop time of 0.792868 on 1 procs for 938 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.929690777 -343.933475037 -343.933475037 Force two-norm initial, final = 1.30336 6.42547e-12 Force max component initial, final = 1.02757 5.67066e-12 Final line search alpha, max atom move = 1 5.67066e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60691 | 0.60691 | 0.60691 | 0.0 | 76.55 Neigh | 0.06471 | 0.06471 | 0.06471 | 0.0 | 8.16 Comm | 0.043358 | 0.043358 | 0.043358 | 0.0 | 5.47 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.03 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.12 Other | | 0.07671 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 167249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167249 -343.84851 -343.84851 532.12733 902.00062 -166.72398 861.10535 -343.84851 0 167300 -343.85517 -343.85517 28.681313 39.247487 59.053675 -12.257223 -343.85517 0 167400 -343.85533 -343.85533 1.925097 -2.3033289 7.5342712 0.54434873 -343.85533 0 167500 -343.85533 -343.85533 0.74580857 0.37972248 1.3650097 0.49269359 -343.85533 0 167600 -343.85533 -343.85533 -0.037426516 -0.13618613 -0.027791174 0.05169776 -343.85533 0 167700 -343.85533 -343.85533 -0.14665215 -0.24844083 -0.097811185 -0.093704429 -343.85533 0 167800 -343.85533 -343.85533 -0.022413616 -0.032954994 -0.016464623 -0.017821232 -343.85533 0 167900 -343.85533 -343.85533 -0.019478159 0.0044631373 -0.020673695 -0.042223921 -343.85533 0 168000 -343.85533 -343.85533 -0.0041768029 -0.0053361431 -0.0044779047 -0.0027163609 -343.85533 0 168100 -343.85533 -343.85533 1.7926058e-05 4.937436e-06 2.5389596e-05 2.3451142e-05 -343.85533 0 168200 -343.85533 -343.85533 3.7092774e-07 3.7073787e-07 9.1399423e-07 -1.7194889e-07 -343.85533 0 168300 -343.85533 -343.85533 5.7644869e-09 -3.5441366e-09 1.004121e-08 1.0796388e-08 -343.85533 0 168353 -343.85533 -343.85533 8.1013343e-10 2.7393606e-09 5.0174124e-09 -5.3263727e-09 -343.85533 0 Loop time of 1.05018 on 1 procs for 1104 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.848514803 -343.855334799 -343.855334799 Force two-norm initial, final = 1.59135 9.8451e-12 Force max component initial, final = 1.11633 6.59333e-12 Final line search alpha, max atom move = 1 6.59333e-12 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87421 | 0.87421 | 0.87421 | 0.0 | 83.24 Neigh | 0.050398 | 0.050398 | 0.050398 | 0.0 | 4.80 Comm | 0.04652 | 0.04652 | 0.04652 | 0.0 | 4.43 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.03 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.10 Other | | 0.07767 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 168353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168353 -343.75082 -343.75082 506.78389 690.8528 -126.47713 955.97599 -343.75082 0 168400 -343.75845 -343.75845 7.0113015 7.1805647 16.188574 -2.3352342 -343.75845 0 168500 -343.7587 -343.7587 7.9799879 -5.3008521 16.744875 12.495941 -343.7587 0 168600 -343.75871 -343.75871 0.87486659 4.877969 -6.6539338 4.4005646 -343.75871 0 168700 -343.75871 -343.75871 -0.27670697 -0.29743313 -0.41424253 -0.11844524 -343.75871 0 168800 -343.75871 -343.75871 0.37370464 0.2127735 0.36089156 0.54744884 -343.75871 0 168900 -343.75871 -343.75871 -0.023375044 -0.030298942 -0.027033859 -0.012792332 -343.75871 0 169000 -343.75871 -343.75871 -0.0015404507 0.014351011 -0.024230598 0.0052582342 -343.75871 0 169029 -343.75871 -343.75871 0.017182821 0.0074134262 0.015003939 0.029131097 -343.75871 0 Loop time of 0.694794 on 1 procs for 676 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.750820806 -343.758709638 -343.758709638 Force two-norm initial, final = 1.51153 4.20155e-05 Force max component initial, final = 1.18359 3.60718e-05 Final line search alpha, max atom move = 1 3.60718e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4842 | 0.4842 | 0.4842 | 0.0 | 69.69 Neigh | 0.099022 | 0.099022 | 0.099022 | 0.0 | 14.25 Comm | 0.014763 | 0.014763 | 0.014763 | 0.0 | 2.12 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.09 Other | | 0.09602 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 140 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169029 -343.64276 -343.64276 265.48887 65.000703 -101.87259 833.33849 -343.64276 0 169100 -343.64856 -343.64856 7.0008254 -3.7735739 0.85098003 23.92507 -343.64856 0 169200 -343.64864 -343.64864 -0.057062071 -0.44048324 -0.6062651 0.87556213 -343.64864 0 169300 -343.64866 -343.64866 1.6355657 1.5959834 1.5760653 1.7346484 -343.64866 0 169400 -343.64866 -343.64866 -0.057308556 -0.45375671 0.50610724 -0.2242762 -343.64866 0 169500 -343.64866 -343.64866 0.016064165 0.005012373 0.030045523 0.013134599 -343.64866 0 169600 -343.64866 -343.64866 0.011283424 0.01593424 0.0075219534 0.010394078 -343.64866 0 169700 -343.64866 -343.64866 0.00087381044 0.00034996972 0.00081696521 0.0014544964 -343.64866 0 169710 -343.64866 -343.64866 0.00087312719 0.0030452796 -0.00062260554 0.00019670753 -343.64866 0 Loop time of 0.366656 on 1 procs for 681 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.642756004 -343.648659261 -343.648659261 Force two-norm initial, final = 1.08877 3.94167e-06 Force max component initial, final = 1.03217 3.77291e-06 Final line search alpha, max atom move = 1 3.77291e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28834 | 0.28834 | 0.28834 | 0.0 | 78.64 Neigh | 0.023629 | 0.023629 | 0.023629 | 0.0 | 6.44 Comm | 0.016368 | 0.016368 | 0.016368 | 0.0 | 4.46 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.04 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.15 Other | | 0.03763 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169710 -343.51865 -343.51865 -22.836286 -623.38344 -105.94954 660.82412 -343.51865 0 169800 -343.52243 -343.52243 2.8800968 2.1313899 2.683202 3.8256985 -343.52243 0 169900 -343.52245 -343.52245 0.39648939 0.52307154 0.40435391 0.26204273 -343.52245 0 170000 -343.52245 -343.52245 0.15233202 -0.13953425 0.21966915 0.37686116 -343.52245 0 170042 -343.52245 -343.52245 0.0040937271 -0.0090839497 -0.023100153 0.044465284 -343.52245 0 Loop time of 0.166297 on 1 procs for 332 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.518651899 -343.522452649 -343.522452649 Force two-norm initial, final = 1.15837 8.43091e-05 Force max component initial, final = 0.81865 5.50572e-05 Final line search alpha, max atom move = 1 5.50572e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11633 | 0.11633 | 0.11633 | 0.0 | 69.96 Neigh | 0.024091 | 0.024091 | 0.024091 | 0.0 | 14.49 Comm | 0.0074177 | 0.0074177 | 0.0074177 | 0.0 | 4.46 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.04 Modify | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.18 Other | | 0.01809 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 170042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170042 -343.38143 -343.38143 -133.7101 -909.33972 -122.97918 631.1886 -343.38143 0 170100 -343.38488 -343.38488 17.830252 13.795172 -10.389087 50.08467 -343.38488 0 170200 -343.38499 -343.38499 -0.20033258 2.315911 -2.2619721 -0.65493671 -343.38499 0 170300 -343.38499 -343.38499 0.053733957 0.094739201 0.066151813 0.00031085647 -343.38499 0 170400 -343.38499 -343.38499 -0.23651663 -0.68965028 0.011604643 -0.031504267 -343.38499 0 170500 -343.38499 -343.38499 1.0958816e-05 -0.00026860343 0.00017445768 0.0001270222 -343.38499 0 170600 -343.38499 -343.38499 -1.3295981e-07 4.7592019e-07 2.0340245e-06 -2.9088242e-06 -343.38499 0 170651 -343.38499 -343.38499 4.598578e-07 4.5715018e-07 4.1777074e-07 5.0465248e-07 -343.38499 0 Loop time of 0.330518 on 1 procs for 609 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.381433153 -343.3849946 -343.3849946 Force two-norm initial, final = 1.39733 9.90988e-10 Force max component initial, final = 1.12646 6.2475e-10 Final line search alpha, max atom move = 1 6.2475e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25441 | 0.25441 | 0.25441 | 0.0 | 76.97 Neigh | 0.027218 | 0.027218 | 0.027218 | 0.0 | 8.23 Comm | 0.012566 | 0.012566 | 0.012566 | 0.0 | 3.80 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.05 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.16 Other | | 0.03564 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 170651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170651 -343.24627 -343.24627 -48.568072 -777.6532 -105.4892 737.43818 -343.24627 0 170700 -343.25039 -343.25039 35.034413 127.41153 -129.69715 107.38885 -343.25039 0 170800 -343.25059 -343.25059 3.4518477 -15.182348 7.6450214 17.89287 -343.25059 0 170900 -343.2506 -343.2506 0.47255542 0.52937915 0.38006302 0.50822408 -343.2506 0 171000 -343.2506 -343.2506 1.2497289 1.3022517 0.4613028 1.9856321 -343.2506 0 171100 -343.2506 -343.2506 0.0083402003 0.0028864106 0.0030370641 0.019097126 -343.2506 0 171117 -343.2506 -343.2506 -0.015243442 -0.0048286027 -0.010242421 -0.030659301 -343.2506 0 Loop time of 0.492439 on 1 procs for 466 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.24627468 -343.250603151 -343.250603151 Force two-norm initial, final = 1.35736 4.13765e-05 Force max component initial, final = 0.963209 3.79547e-05 Final line search alpha, max atom move = 1 3.79547e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37984 | 0.37984 | 0.37984 | 0.0 | 77.13 Neigh | 0.063773 | 0.063773 | 0.063773 | 0.0 | 12.95 Comm | 0.010243 | 0.010243 | 0.010243 | 0.0 | 2.08 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.08 Other | | 0.03809 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 171117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171117 -343.12557 -343.12557 74.408999 -540.34692 -65.601159 829.17508 -343.12557 0 171200 -343.13046 -343.13046 -9.8452329 -13.39923 -0.010968817 -16.1255 -343.13046 0 171300 -343.1305 -343.1305 -0.55504149 -0.29081567 -0.91782746 -0.45648133 -343.1305 0 171400 -343.1305 -343.1305 0.12692167 0.53396734 -0.34347162 0.19026928 -343.1305 0 171500 -343.1305 -343.1305 -0.075288506 -0.0793617 -0.08485908 -0.061644737 -343.1305 0 171600 -343.1305 -343.1305 0.0027359076 -0.02195087 0.024873272 0.005285321 -343.1305 0 171700 -343.1305 -343.1305 0.0057042047 0.0067170698 0.011813688 -0.0014181437 -343.1305 0 171800 -343.1305 -343.1305 -0.002012723 -0.0016526075 -0.020231457 0.015845896 -343.1305 0 171900 -343.1305 -343.1305 -0.00279785 -0.0023954903 -0.0032015258 -0.0027965338 -343.1305 0 172000 -343.1305 -343.1305 4.9179151e-06 1.5046508e-05 -1.1565123e-06 8.637496e-07 -343.1305 0 172100 -343.1305 -343.1305 -3.5309962e-07 -1.8766109e-06 -1.3686129e-06 2.185925e-06 -343.1305 0 172200 -343.1305 -343.1305 2.037814e-08 1.2430281e-07 -1.0245378e-07 3.9285389e-08 -343.1305 0 172300 -343.1305 -343.1305 7.0157775e-09 1.1848129e-08 9.6868373e-09 -4.876342e-10 -343.1305 0 172400 -343.1305 -343.1305 3.403179e-09 3.6123382e-09 2.2497042e-09 4.3474946e-09 -343.1305 0 172407 -343.1305 -343.1305 1.8779208e-09 2.298546e-10 -3.8646283e-09 9.2685361e-09 -343.1305 0 Loop time of 1.2738 on 1 procs for 1290 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.12556836 -343.130504677 -343.130504677 Force two-norm initial, final = 1.25897 1.25482e-11 Force max component initial, final = 1.027 1.14756e-11 Final line search alpha, max atom move = 1 1.14756e-11 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91681 | 0.91681 | 0.91681 | 0.0 | 71.97 Neigh | 0.087026 | 0.087026 | 0.087026 | 0.0 | 6.83 Comm | 0.076726 | 0.076726 | 0.076726 | 0.0 | 6.02 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.09 Other | | 0.1918 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 122 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 : 172407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172407 -343.02535 -343.02535 145.57328 -359.40966 -34.033278 830.16278 -343.02535 0 172500 -343.03002 -343.03002 -0.093311485 -2.0809412 1.441726 0.3592807 -343.03002 0 172600 -343.03008 -343.03008 -0.56504023 -0.65875437 -0.20839164 -0.82797468 -343.03008 0 172700 -343.03008 -343.03008 0.28719627 0.26458636 0.29479731 0.30220514 -343.03008 0 172800 -343.03008 -343.03008 -0.037090201 -0.068999079 -0.02287199 -0.019399534 -343.03008 0 172900 -343.03008 -343.03008 0.00045724785 0.0035713192 0.0067614694 -0.008961045 -343.03008 0 173000 -343.03008 -343.03008 3.3359768e-05 1.4360173e-05 0.00011076337 -2.5044236e-05 -343.03008 0 173062 -343.03008 -343.03008 -5.6976957e-06 6.9921367e-06 -1.7965538e-05 -6.1196859e-06 -343.03008 0 Loop time of 0.672963 on 1 procs for 655 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.025352548 -343.030081021 -343.030081021 Force two-norm initial, final = 1.15395 2.55147e-08 Force max component initial, final = 1.02834 2.22564e-08 Final line search alpha, max atom move = 1 2.22564e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51768 | 0.51768 | 0.51768 | 0.0 | 76.93 Neigh | 0.046197 | 0.046197 | 0.046197 | 0.0 | 6.86 Comm | 0.012977 | 0.012977 | 0.012977 | 0.0 | 1.93 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.08 Other | | 0.09543 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 173062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173062 -342.94679 -342.94679 178.20416 -230.20457 -9.4555598 774.27263 -342.94679 0 173100 -342.95052 -342.95052 -40.137134 -19.864687 -94.55075 -5.9959642 -342.95052 0 173200 -342.9508 -342.9508 -1.8020333 -0.54440674 -2.5461703 -2.3155227 -342.9508 0 173300 -342.95081 -342.95081 0.022590295 -0.46589681 0.53183141 0.0018362874 -342.95081 0 173400 -342.95081 -342.95081 0.02543043 -0.74670427 0.53149003 0.29150553 -342.95081 0 173500 -342.95081 -342.95081 -0.21104939 -0.23649743 -0.11598562 -0.28066513 -342.95081 0 173600 -342.95081 -342.95081 0.066342526 0.072862518 0.057359117 0.068805944 -342.95081 0 173700 -342.95081 -342.95081 -0.0085994072 -0.012044418 -0.016777059 0.0030232546 -342.95081 0 173800 -342.95081 -342.95081 -0.014943108 -0.023512275 -0.0028616385 -0.018455412 -342.95081 0 173900 -342.95081 -342.95081 -2.1186876e-05 3.0543508e-05 -1.5592436e-05 -7.85117e-05 -342.95081 0 174000 -342.95081 -342.95081 -8.1521472e-08 -4.2895219e-08 -9.7908533e-08 -1.0376066e-07 -342.95081 0 174006 -342.95081 -342.95081 2.0951485e-07 1.7339661e-07 2.2430618e-07 2.3084178e-07 -342.95081 0 Loop time of 0.906893 on 1 procs for 944 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.946793442 -342.950813992 -342.950813992 Force two-norm initial, final = 1.03201 5.12205e-10 Force max component initial, final = 0.959289 2.8596e-10 Final line search alpha, max atom move = 1 2.8596e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70341 | 0.70341 | 0.70341 | 0.0 | 77.56 Neigh | 0.10068 | 0.10068 | 0.10068 | 0.0 | 11.10 Comm | 0.032536 | 0.032536 | 0.032536 | 0.0 | 3.59 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.09 Other | | 0.06923 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174006 -342.8889 -342.8889 184.63153 -124.88064 5.9482782 672.82696 -342.8889 0 174100 -342.89187 -342.89187 -3.7211773 -4.7400844 -1.9404009 -4.4830468 -342.89187 0 174200 -342.89191 -342.89191 -1.8438618 -2.299308 -1.4255053 -1.8067721 -342.89191 0 174300 -342.89191 -342.89191 -0.14469561 -0.11904197 -0.11786022 -0.19718466 -342.89191 0 174400 -342.89191 -342.89191 0.020294354 0.006406876 0.048191978 0.0062842079 -342.89191 0 174500 -342.89191 -342.89191 0.001439578 -0.0015099582 -0.0013261548 0.007154847 -342.89191 0 174600 -342.89191 -342.89191 0.00068033477 0.0027874896 -0.0012052064 0.00045872111 -342.89191 0 174700 -342.89191 -342.89191 6.8480964e-05 4.4335367e-05 7.4179271e-05 8.6928256e-05 -342.89191 0 174800 -342.89191 -342.89191 5.8502937e-09 2.190693e-09 1.5494732e-08 -1.3454354e-10 -342.89191 0 174826 -342.89191 -342.89191 8.2082284e-08 4.9625897e-08 1.3651996e-07 6.0100995e-08 -342.89191 0 Loop time of 0.751765 on 1 procs for 820 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.888900949 -342.891910697 -342.891910697 Force two-norm initial, final = 0.875593 1.95989e-10 Force max component initial, final = 0.833782 1.69208e-10 Final line search alpha, max atom move = 1 1.69208e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62092 | 0.62092 | 0.62092 | 0.0 | 82.59 Neigh | 0.04389 | 0.04389 | 0.04389 | 0.0 | 5.84 Comm | 0.015417 | 0.015417 | 0.015417 | 0.0 | 2.05 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.09 Other | | 0.0707 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 174826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174826 -342.84901 -342.84901 157.89507 -60.996507 10.71643 523.96529 -342.84901 0 174900 -342.8508 -342.8508 19.796327 -10.430946 13.370263 56.449665 -342.8508 0 175000 -342.85084 -342.85084 -1.1610717 1.340233 -7.3026335 2.4791853 -342.85084 0 175100 -342.85084 -342.85084 1.3638061 2.8985932 -0.3718957 1.5647208 -342.85084 0 175200 -342.85084 -342.85084 -0.018934933 -0.0042921852 -0.017252339 -0.035260276 -342.85084 0 175300 -342.85084 -342.85084 0.00017475225 0.00044126083 0.0013362124 -0.0012532165 -342.85084 0 175400 -342.85084 -342.85084 6.8603906e-05 -4.3669191e-05 0.00042552267 -0.00017604176 -342.85084 0 175500 -342.85084 -342.85084 0.0002642368 0.00042999559 0.00016446045 0.00019825436 -342.85084 0 175600 -342.85084 -342.85084 2.5078526e-08 2.064905e-08 3.1804519e-08 2.278201e-08 -342.85084 0 175700 -342.85084 -342.85084 5.8504661e-10 -1.437448e-09 3.5310784e-09 -3.3849058e-10 -342.85084 0 175775 -342.85084 -342.85084 -6.516839e-10 -9.3719869e-10 -1.1105151e-09 9.2662062e-11 -342.85084 0 Loop time of 1.05749 on 1 procs for 949 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.849011957 -342.850842233 -342.850842233 Force two-norm initial, final = 0.675613 2.15776e-12 Force max component initial, final = 0.649449 1.37669e-12 Final line search alpha, max atom move = 1 1.37669e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84515 | 0.84515 | 0.84515 | 0.0 | 79.92 Neigh | 0.035833 | 0.035833 | 0.035833 | 0.0 | 3.39 Comm | 0.020847 | 0.020847 | 0.020847 | 0.0 | 1.97 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.09 Other | | 0.1545 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 175775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175775 -342.82407 -342.82407 115.36253 -24.728766 11.02022 359.79613 -342.82407 0 175800 -342.82488 -342.82488 9.0394308 28.70562 -12.740021 11.152693 -342.82488 0 175900 -342.82495 -342.82495 6.6017462 11.663 -1.0951386 9.2373775 -342.82495 0 176000 -342.82496 -342.82496 -1.8898605 -0.23061351 -2.2477193 -3.1912488 -342.82496 0 176100 -342.82496 -342.82496 0.0093941374 0.1153582 0.057656204 -0.14483199 -342.82496 0 176200 -342.82496 -342.82496 0.0061593589 0.01215239 0.0072690339 -0.00094334721 -342.82496 0 176300 -342.82496 -342.82496 -1.4327078e-05 9.8936209e-06 -1.4773331e-05 -3.8101523e-05 -342.82496 0 176400 -342.82496 -342.82496 -1.9925384e-07 -2.0627053e-07 -2.0026739e-07 -1.9122358e-07 -342.82496 0 176403 -342.82496 -342.82496 1.2221938e-07 6.8592204e-08 1.6375332e-07 1.343126e-07 -342.82496 0 Loop time of 0.701927 on 1 procs for 628 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.824071425 -342.824961401 -342.824961401 Force two-norm initial, final = 0.462551 3.0295e-10 Force max component initial, final = 0.446043 2.0303e-10 Final line search alpha, max atom move = 1 2.0303e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51204 | 0.51204 | 0.51204 | 0.0 | 72.95 Neigh | 0.056974 | 0.056974 | 0.056974 | 0.0 | 8.12 Comm | 0.047907 | 0.047907 | 0.047907 | 0.0 | 6.83 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.10 Other | | 0.08415 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176403 -342.81198 -342.81198 65.306207 -3.8511651 8.5576855 191.2121 -342.81198 0 176500 -342.81227 -342.81227 -2.5771128 -4.6519987 3.7724395 -6.8517791 -342.81227 0 176600 -342.81227 -342.81227 -0.1515553 -0.17276897 -0.20410136 -0.077795577 -342.81227 0 176700 -342.81227 -342.81227 0.18194709 0.38242062 0.42873792 -0.26531727 -342.81227 0 176800 -342.81227 -342.81227 -5.0613402e-05 -0.0021192398 0.0020250447 -5.7645106e-05 -342.81227 0 176865 -342.81227 -342.81227 1.3802656e-05 0.0001790606 -0.00014270595 5.0533138e-06 -342.81227 0 Loop time of 0.544594 on 1 procs for 462 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.811981799 -342.812273975 -342.812273975 Force two-norm initial, final = 0.246698 3.11133e-07 Force max component initial, final = 0.237078 2.2203e-07 Final line search alpha, max atom move = 1 2.2203e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42557 | 0.42557 | 0.42557 | 0.0 | 78.14 Neigh | 0.03061 | 0.03061 | 0.03061 | 0.0 | 5.62 Comm | 0.017783 | 0.017783 | 0.017783 | 0.0 | 3.27 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.09 Other | | 0.07003 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176865 -342.81138 -342.81138 4.7286584 0.039849396 0.69692043 13.449205 -342.81138 0 176900 -342.81144 -342.81144 -13.918633 -7.3376743 -19.107116 -15.311107 -342.81144 0 177000 -342.81145 -342.81145 1.7160686 2.639031 0.79659074 1.712584 -342.81145 0 177100 -342.81145 -342.81145 0.81582019 -0.43697358 -1.2856008 4.1700349 -342.81145 0 177200 -342.81145 -342.81145 0.3424565 0.31877795 0.37310947 0.33548207 -342.81145 0 177300 -342.81145 -342.81145 -0.0062815068 -0.0069291257 -0.0050392628 -0.0068761319 -342.81145 0 177400 -342.81145 -342.81145 3.6289775e-06 4.1117579e-05 -3.4873651e-06 -2.6743282e-05 -342.81145 0 177500 -342.81145 -342.81145 4.0392808e-06 3.6192883e-06 4.0982855e-06 4.4002686e-06 -342.81145 0 177528 -342.81145 -342.81145 9.2798002e-07 1.6134638e-06 -1.3374378e-06 2.5079141e-06 -342.81145 0 Loop time of 0.664493 on 1 procs for 663 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.811378721 -342.811450726 -342.811450726 Force two-norm initial, final = 0.037045 4.57791e-09 Force max component initial, final = 0.0166765 3.10971e-09 Final line search alpha, max atom move = 1 3.10971e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56398 | 0.56398 | 0.56398 | 0.0 | 84.87 Neigh | 0.0099049 | 0.0099049 | 0.0099049 | 0.0 | 1.49 Comm | 0.013355 | 0.013355 | 0.013355 | 0.0 | 2.01 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.015974 | 0.015974 | 0.015974 | 0.0 | 2.40 Other | | 0.06113 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 177528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177528 -342.82216 -342.82216 -55.106975 2.8746842 -7.1617855 -161.03382 -342.82216 0 177600 -342.82238 -342.82238 2.5069506 6.9732076 -1.5905706 2.1382147 -342.82238 0 177700 -342.82239 -342.82239 0.42452946 0.34179568 0.82792682 0.10386588 -342.82239 0 177800 -342.82239 -342.82239 -0.013554296 -0.77547717 0.5135093 0.22130498 -342.82239 0 177900 -342.82239 -342.82239 -0.015953635 -0.01008615 0.098513967 -0.13628872 -342.82239 0 178000 -342.82239 -342.82239 -0.0027128967 0.010013571 0.026990024 -0.045142285 -342.82239 0 178007 -342.82239 -342.82239 0.0080948048 0.030510375 -0.043416677 0.037190716 -342.82239 0 Loop time of 0.461468 on 1 procs for 479 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.822156553 -342.822386323 -342.822386323 Force two-norm initial, final = 0.208161 8.16476e-05 Force max component initial, final = 0.199676 5.3832e-05 Final line search alpha, max atom move = 1 5.3832e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37266 | 0.37266 | 0.37266 | 0.0 | 80.76 Neigh | 0.025348 | 0.025348 | 0.025348 | 0.0 | 5.49 Comm | 0.0092666 | 0.0092666 | 0.0092666 | 0.0 | 2.01 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.10 Other | | 0.05364 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 178007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178007 -342.84552 -342.84552 -102.59233 21.346127 -9.5179395 -319.60519 -342.84552 0 178100 -342.84626 -342.84626 -5.7126561 5.8910212 -16.01675 -7.0122397 -342.84626 0 178200 -342.84627 -342.84627 -0.18383355 1.028515 -0.23438442 -1.3456312 -342.84627 0 178300 -342.84627 -342.84627 -0.23855678 -0.35598353 -0.12134829 -0.23833852 -342.84627 0 178400 -342.84627 -342.84627 0.079204373 0.02310716 0.13333516 0.081170799 -342.84627 0 178500 -342.84627 -342.84627 0.087629098 -0.0093963982 0.12401462 0.14826907 -342.84627 0 178600 -342.84627 -342.84627 0.072985778 0.017604619 0.057812351 0.14354037 -342.84627 0 178700 -342.84627 -342.84627 0.02521335 0.013284921 0.043717509 0.01863762 -342.84627 0 178800 -342.84627 -342.84627 0.0060874282 0.0088630677 0.0083771673 0.0010220496 -342.84627 0 178900 -342.84627 -342.84627 0.012870804 0.020661818 0.0014962404 0.016454353 -342.84627 0 179000 -342.84627 -342.84627 0.046386968 0.030503094 0.083359486 0.025298324 -342.84627 0 179100 -342.84627 -342.84627 0.0028151594 0.012114285 0.029470009 -0.033138816 -342.84627 0 179200 -342.84627 -342.84627 5.8419174e-05 -0.00031679088 -0.0012657656 0.001757814 -342.84627 0 179300 -342.84627 -342.84627 7.3611769e-06 0.00011827419 -7.903133e-05 -1.7159332e-05 -342.84627 0 179400 -342.84627 -342.84627 4.3651486e-06 1.9207948e-06 4.2822314e-06 6.8924195e-06 -342.84627 0 179429 -342.84627 -342.84627 2.4951425e-07 5.4815855e-06 -2.7074665e-06 -2.0255763e-06 -342.84627 0 Loop time of 1.13464 on 1 procs for 1422 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.845522662 -342.846273901 -342.846273901 Force two-norm initial, final = 0.41074 1.49814e-08 Force max component initial, final = 0.396274 6.79554e-09 Final line search alpha, max atom move = 1 6.79554e-09 Iterations, force evaluations = 1422 2844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83765 | 0.83765 | 0.83765 | 0.0 | 73.82 Neigh | 0.040936 | 0.040936 | 0.040936 | 0.0 | 3.61 Comm | 0.028337 | 0.028337 | 0.028337 | 0.0 | 2.50 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.03 Modify | 0.020346 | 0.020346 | 0.020346 | 0.0 | 1.79 Other | | 0.2071 | | | 18.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 179429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179429 -342.88345 -342.88345 -139.60665 55.854358 -8.3888037 -466.28551 -342.88345 0 179500 -342.88499 -342.88499 -31.015336 -28.770322 -42.923546 -21.352141 -342.88499 0 179600 -342.88503 -342.88503 6.3180931 7.0409867 7.9887985 3.924494 -342.88503 0 179700 -342.88503 -342.88503 2.285885 1.6361383 2.2687149 2.952802 -342.88503 0 179800 -342.88503 -342.88503 0.13232916 0.17360747 0.15757442 0.065805599 -342.88503 0 179836 -342.88503 -342.88503 -0.0018736882 -0.0062167634 0.013334828 -0.012739129 -342.88503 0 Loop time of 0.621912 on 1 procs for 407 steps with 116 atoms 34.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.883448878 -342.885034132 -342.885034132 Force two-norm initial, final = 0.601159 2.94357e-05 Force max component initial, final = 0.578071 1.65292e-05 Final line search alpha, max atom move = 1 1.65292e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4928 | 0.4928 | 0.4928 | 0.0 | 79.24 Neigh | 0.055305 | 0.055305 | 0.055305 | 0.0 | 8.89 Comm | 0.020971 | 0.020971 | 0.020971 | 0.0 | 3.37 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.07 Other | | 0.05232 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 89 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179836 -342.93858 -342.93858 -160.30884 116.99656 -3.1364281 -594.78664 -342.93858 0 179900 -342.94113 -342.94113 -21.967608 5.3246667 -28.377705 -42.849785 -342.94113 0 180000 -342.94122 -342.94122 -2.5832034 -4.7786505 -0.86499177 -2.1059681 -342.94122 0 180100 -342.94122 -342.94122 -0.43320363 -0.55014196 -0.99352986 0.24406092 -342.94122 0 180200 -342.94122 -342.94122 -0.2828537 -0.18089161 -0.29156799 -0.3761015 -342.94122 0 180300 -342.94122 -342.94122 0.009346917 0.014382184 -0.014241147 0.027899715 -342.94122 0 180400 -342.94122 -342.94122 1.9567777e-05 4.6872971e-05 -0.00039778185 0.00040961221 -342.94122 0 180500 -342.94122 -342.94122 -0.00033940771 -0.00049102733 -0.000393051 -0.00013414479 -342.94122 0 180600 -342.94122 -342.94122 -2.503865e-06 -3.038024e-06 -2.8239631e-06 -1.6496078e-06 -342.94122 0 180656 -342.94122 -342.94122 9.0211744e-09 1.6153978e-08 4.1705241e-09 6.7390214e-09 -342.94122 0 Loop time of 0.924644 on 1 procs for 820 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.938579954 -342.941219431 -342.941219431 Force two-norm initial, final = 0.775086 2.62003e-11 Force max component initial, final = 0.737251 2.00168e-11 Final line search alpha, max atom move = 1 2.00168e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71058 | 0.71058 | 0.71058 | 0.0 | 76.85 Neigh | 0.083614 | 0.083614 | 0.083614 | 0.0 | 9.04 Comm | 0.043396 | 0.043396 | 0.043396 | 0.0 | 4.69 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.09 Other | | 0.08609 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 180656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180656 -343.01391 -343.01391 -153.78159 214.97154 10.308888 -686.62521 -343.01391 0 180700 -343.0173 -343.0173 -7.892599 -10.704668 -12.923368 -0.0497611 -343.0173 0 180800 -343.0175 -343.0175 -1.7542581 -2.2169833 -2.3139802 -0.73181086 -343.0175 0 180900 -343.01751 -343.01751 -0.1670958 -1.5139406 1.2976125 -0.2849593 -343.01751 0 181000 -343.01751 -343.01751 0.20980364 0.12269269 0.21923647 0.28748176 -343.01751 0 181100 -343.01751 -343.01751 -0.050152384 -0.074902397 -0.044169831 -0.031384925 -343.01751 0 181200 -343.01751 -343.01751 0.016446557 0.028443475 -0.0032501388 0.024146334 -343.01751 0 181300 -343.01751 -343.01751 -0.00023632569 -0.00027314779 0.0030213555 -0.0034571847 -343.01751 0 181400 -343.01751 -343.01751 1.2522257e-05 -5.0749575e-05 0.00014793309 -5.9616741e-05 -343.01751 0 181500 -343.01751 -343.01751 2.8139239e-08 -5.6594865e-07 -8.4283927e-07 1.4932056e-06 -343.01751 0 181532 -343.01751 -343.01751 2.7395602e-07 2.891351e-07 2.7440598e-07 2.5832698e-07 -343.01751 0 Loop time of 0.853016 on 1 procs for 876 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.013907358 -343.017506448 -343.017506448 Force two-norm initial, final = 0.91855 5.89044e-10 Force max component initial, final = 0.850907 3.58164e-10 Final line search alpha, max atom move = 1 3.58164e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65743 | 0.65743 | 0.65743 | 0.0 | 77.07 Neigh | 0.043567 | 0.043567 | 0.043567 | 0.0 | 5.11 Comm | 0.052391 | 0.052391 | 0.052391 | 0.0 | 6.14 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.10 Other | | 0.09854 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 181532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181532 -343.1107 -343.1107 -122.63836 337.86174 32.263141 -738.03994 -343.1107 0 181600 -343.11483 -343.11483 7.6663227 -45.138028 34.526566 33.610431 -343.11483 0 181700 -343.11498 -343.11498 0.090855662 -4.6712822 2.0676885 2.8761607 -343.11498 0 181800 -343.11499 -343.11499 -3.9462295 -2.8685483 -5.0761526 -3.8939877 -343.11499 0 181900 -343.11499 -343.11499 -0.036294765 -0.60938589 0.67272507 -0.17222348 -343.11499 0 182000 -343.11499 -343.11499 -0.0068592056 -0.022824772 -0.030550846 0.032798001 -343.11499 0 182100 -343.11499 -343.11499 0.065245921 0.064627104 0.024752981 0.10635768 -343.11499 0 182200 -343.11499 -343.11499 1.1750633e-05 0.00018130842 -5.5280055e-05 -9.0776465e-05 -343.11499 0 182300 -343.11499 -343.11499 1.2284899e-06 -5.9861158e-07 -1.8907498e-06 6.1748311e-06 -343.11499 0 182347 -343.11499 -343.11499 1.2872279e-08 2.5047882e-08 1.3520714e-09 1.2216883e-08 -343.11499 0 Loop time of 0.814925 on 1 procs for 815 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.11070259 -343.114987512 -343.114987512 Force two-norm initial, final = 1.03437 4.03812e-11 Force max component initial, final = 0.914425 3.10184e-11 Final line search alpha, max atom move = 1 3.10184e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63677 | 0.63677 | 0.63677 | 0.0 | 78.14 Neigh | 0.065546 | 0.065546 | 0.065546 | 0.0 | 8.04 Comm | 0.032574 | 0.032574 | 0.032574 | 0.0 | 4.00 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.10 Other | | 0.07909 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182347 -343.22801 -343.22801 -62.074816 497.61701 60.644961 -744.48642 -343.22801 0 182400 -343.23241 -343.23241 -2.5593663 -1.6887046 -2.6293066 -3.3600876 -343.23241 0 182500 -343.23257 -343.23257 -2.7651422 1.256199 -1.0613086 -8.4903171 -343.23257 0 182600 -343.23258 -343.23258 0.023574059 0.14925148 0.47992552 -0.55845482 -343.23258 0 182700 -343.23258 -343.23258 0.099980406 -0.18538129 0.95757851 -0.472256 -343.23258 0 182800 -343.23258 -343.23258 -0.00058428169 -0.0002541935 -0.00041656526 -0.0010820863 -343.23258 0 182900 -343.23258 -343.23258 -2.996289e-06 3.3141492e-05 -6.2908378e-06 -3.5839521e-05 -343.23258 0 183000 -343.23258 -343.23258 -2.2399988e-08 -1.2134599e-07 2.9407134e-07 -2.3992531e-07 -343.23258 0 183100 -343.23258 -343.23258 6.9489636e-11 4.5908309e-09 -3.902239e-09 -4.8012301e-10 -343.23258 0 183200 -343.23258 -343.23258 8.64629e-10 7.5545656e-10 1.2144084e-09 6.240221e-10 -343.23258 0 183218 -343.23258 -343.23258 -2.2916947e-11 -7.004256e-10 -1.189019e-10 7.5057666e-10 -343.23258 0 Loop time of 0.815952 on 1 procs for 871 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.228014285 -343.232577878 -343.232577878 Force two-norm initial, final = 1.13805 1.80644e-12 Force max component initial, final = 0.922235 9.30101e-13 Final line search alpha, max atom move = 1 9.30101e-13 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.608 | 0.608 | 0.608 | 0.0 | 74.51 Neigh | 0.079195 | 0.079195 | 0.079195 | 0.0 | 9.71 Comm | 0.032866 | 0.032866 | 0.032866 | 0.0 | 4.03 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.10 Other | | 0.09491 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 183218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183218 -343.36148 -343.36148 43.674611 720.2477 96.464088 -685.68795 -343.36148 0 183300 -343.36555 -343.36555 -3.5115851 -1.7576081 -5.4185113 -3.358636 -343.36555 0 183400 -343.36565 -343.36565 -1.5811095 -0.26738898 -0.53045698 -3.9454826 -343.36565 0 183500 -343.36566 -343.36566 -0.15447231 -1.7152349 0.056762713 1.1950552 -343.36566 0 183600 -343.36566 -343.36566 0.16777829 0.12845232 0.15580756 0.219075 -343.36566 0 183700 -343.36566 -343.36566 0.0085572156 -0.0099800779 0.01696665 0.018685075 -343.36566 0 183720 -343.36566 -343.36566 -4.6960833e-05 -0.00013473293 0.0017977837 -0.0018039333 -343.36566 0 Loop time of 0.502876 on 1 procs for 502 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.361477617 -343.365659105 -343.365659105 Force two-norm initial, final = 1.25805 6.01117e-06 Force max component initial, final = 0.892094 2.2355e-06 Final line search alpha, max atom move = 1 2.2355e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31594 | 0.31594 | 0.31594 | 0.0 | 62.83 Neigh | 0.071606 | 0.071606 | 0.071606 | 0.0 | 14.24 Comm | 0.028067 | 0.028067 | 0.028067 | 0.0 | 5.58 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.10 Other | | 0.08669 | | | 17.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8822 ave 8822 max 8822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8822 Ave neighs/atom = 76.0517 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 : 183720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183720 -343.50054 -343.50054 120.61529 862.98699 112.59804 -613.73918 -343.50054 0 183800 -343.50412 -343.50412 3.9241993 3.6355746 -2.7765662 10.913589 -343.50412 0 183900 -343.50416 -343.50416 1.6623908 1.8069915 2.5059481 0.67423277 -343.50416 0 184000 -343.50416 -343.50416 -0.34507074 -1.1136711 0.98174645 -0.90328753 -343.50416 0 184100 -343.50416 -343.50416 0.02363463 -0.24099669 -0.084347881 0.39624847 -343.50416 0 184200 -343.50416 -343.50416 -0.043832327 -0.068465993 0.016300156 -0.079331145 -343.50416 0 184300 -343.50416 -343.50416 -0.0031848549 0.0076446437 -0.059091871 0.041892662 -343.50416 0 184400 -343.50416 -343.50416 0.036684286 0.045869849 0.042135308 0.0220477 -343.50416 0 184500 -343.50416 -343.50416 0.0411698 0.084897261 0.045486182 -0.0068740413 -343.50416 0 184600 -343.50416 -343.50416 0.0030260191 0.0016261652 0.0029925195 0.0044593726 -343.50416 0 184700 -343.50416 -343.50416 0.0017260797 -0.00047249725 -0.0035008981 0.0091516343 -343.50416 0 184800 -343.50416 -343.50416 0.0071492488 0.0085918053 0.0056701289 0.0071858123 -343.50416 0 184865 -343.50416 -343.50416 1.2906448e-06 6.6626167e-06 1.3753943e-05 -1.6544625e-05 -343.50416 0 Loop time of 1.03983 on 1 procs for 1145 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.500536758 -343.504163318 -343.504163318 Force two-norm initial, final = 1.33471 2.91171e-08 Force max component initial, final = 1.06888 2.05052e-08 Final line search alpha, max atom move = 1 2.05052e-08 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76846 | 0.76846 | 0.76846 | 0.0 | 73.90 Neigh | 0.063912 | 0.063912 | 0.063912 | 0.0 | 6.15 Comm | 0.044847 | 0.044847 | 0.044847 | 0.0 | 4.31 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.03 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.11 Other | | 0.1612 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 184865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184865 -343.63004 -343.63004 46.122976 674.48491 94.117452 -630.23343 -343.63004 0 184900 -343.63364 -343.63364 17.758337 -53.61033 32.482114 74.403227 -343.63364 0 185000 -343.63389 -343.63389 4.0295129 3.9004512 3.6269003 4.5611872 -343.63389 0 185100 -343.63389 -343.63389 4.7519767 3.0286356 6.619995 4.6072993 -343.63389 0 185200 -343.63389 -343.63389 0.21676232 0.24509529 0.046951899 0.35823976 -343.63389 0 185300 -343.63389 -343.63389 -0.33165944 -0.31693674 -0.22346264 -0.45457893 -343.63389 0 185400 -343.63389 -343.63389 -0.050522078 0.0050995911 0.0056367865 -0.16230261 -343.63389 0 185500 -343.63389 -343.63389 -0.038133025 -0.048859065 0.043175547 -0.10871556 -343.63389 0 185600 -343.63389 -343.63389 0.1762029 0.12132888 0.18705728 0.22022254 -343.63389 0 185700 -343.63389 -343.63389 0.0044904894 0.00376504 0.0034918498 0.0062145783 -343.63389 0 185800 -343.63389 -343.63389 0.00099563357 -1.6876116e-05 0.0050748495 -0.0020710727 -343.63389 0 185900 -343.63389 -343.63389 4.2712612e-05 -0.00026651825 0.00047254136 -7.7885269e-05 -343.63389 0 185965 -343.63389 -343.63389 -4.0042159e-07 -1.2681776e-06 -2.8615172e-06 2.92843e-06 -343.63389 0 Loop time of 1.0086 on 1 procs for 1100 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.630042986 -343.633890465 -343.633890465 Force two-norm initial, final = 1.16891 1.22502e-08 Force max component initial, final = 0.835491 3.62959e-09 Final line search alpha, max atom move = 1 3.62959e-09 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82278 | 0.82278 | 0.82278 | 0.0 | 81.58 Neigh | 0.03921 | 0.03921 | 0.03921 | 0.0 | 3.89 Comm | 0.02897 | 0.02897 | 0.02897 | 0.0 | 2.87 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.03 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.10 Other | | 0.1164 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185965 -343.74305 -343.74305 -218.44991 45.159602 82.997956 -783.50728 -343.74305 0 186000 -343.74881 -343.74881 4.2839217 -14.092693 7.2414799 19.702979 -343.74881 0 186100 -343.74907 -343.74907 0.38543068 3.8988645 0.49020966 -3.2327821 -343.74907 0 186200 -343.74911 -343.74911 3.3459197 1.0841435 4.3325903 4.6210251 -343.74911 0 186300 -343.74911 -343.74911 -1.1337944 -3.8775656 2.4858034 -2.009621 -343.74911 0 186400 -343.74911 -343.74911 0.021984742 -0.22316733 0.13832562 0.15079594 -343.74911 0 186500 -343.74911 -343.74911 0.0025123165 -0.0058124526 -7.6192995e-05 0.013425595 -343.74911 0 186600 -343.74911 -343.74911 0.0012295998 0.0015352141 0.0010058294 0.0011477558 -343.74911 0 186700 -343.74911 -343.74911 -1.5363233e-08 -2.3614175e-07 1.1460187e-07 7.545018e-08 -343.74911 0 186800 -343.74911 -343.74911 -8.0286541e-10 -6.4832343e-10 -1.0070915e-09 -7.5318126e-10 -343.74911 0 186873 -343.74911 -343.74911 -2.0214201e-09 -1.4506007e-09 -1.8720001e-09 -2.7416596e-09 -343.74911 0 Loop time of 0.943314 on 1 procs for 908 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.743052998 -343.749107513 -343.749107513 Force two-norm initial, final = 1.01527 4.8519e-12 Force max component initial, final = 0.970583 3.39728e-12 Final line search alpha, max atom move = 1 3.39728e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64937 | 0.64937 | 0.64937 | 0.0 | 68.84 Neigh | 0.079591 | 0.079591 | 0.079591 | 0.0 | 8.44 Comm | 0.071565 | 0.071565 | 0.071565 | 0.0 | 7.59 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.03 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.10 Other | | 0.1416 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2614 ave 2614 max 2614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 146 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186873 -343.84453 -343.84453 -490.08946 -637.37453 103.43735 -936.3312 -343.84453 0 186900 -343.85239 -343.85239 -25.373424 20.579545 -72.466736 -24.233082 -343.85239 0 187000 -343.85308 -343.85308 15.547423 14.971994 20.683752 10.986525 -343.85308 0 187100 -343.85311 -343.85311 -9.7986847 1.6895455 -4.9117583 -26.173841 -343.85311 0 187200 -343.85312 -343.85312 0.0330197 0.36573662 0.061006863 -0.32768438 -343.85312 0 187300 -343.85312 -343.85312 0.18246552 0.17910333 0.076054964 0.29223828 -343.85312 0 187400 -343.85312 -343.85312 -0.00044224825 0.0011944758 -0.0015494908 -0.00097172975 -343.85312 0 187500 -343.85312 -343.85312 -0.00012590491 -8.0954756e-05 -0.00017356197 -0.000123198 -343.85312 0 187600 -343.85312 -343.85312 2.1216039e-07 1.6160697e-06 4.3094631e-07 -1.4105349e-06 -343.85312 0 187688 -343.85312 -343.85312 -1.9079566e-08 -1.4297486e-08 -2.1331321e-08 -2.1609893e-08 -343.85312 0 Loop time of 0.75328 on 1 procs for 815 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.844527717 -343.853118886 -343.853118886 Force two-norm initial, final = 1.44608 4.35233e-11 Force max component initial, final = 1.15966 2.67644e-11 Final line search alpha, max atom move = 1 2.67644e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53107 | 0.53107 | 0.53107 | 0.0 | 70.50 Neigh | 0.073103 | 0.073103 | 0.073103 | 0.0 | 9.70 Comm | 0.066196 | 0.066196 | 0.066196 | 0.0 | 8.79 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.03 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.12 Other | | 0.08181 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 143 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 : 187688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187688 -343.93364 -343.93364 -557.21336 -914.72498 149.01817 -905.93326 -343.93364 0 187700 -343.94023 -343.94023 103.75828 208.90066 34.823385 67.550795 -343.94023 0 187800 -343.94186 -343.94186 3.2146611 3.7152511 9.8995429 -3.9708108 -343.94186 0 187900 -343.94193 -343.94193 -0.44184906 0.093549314 -0.089829244 -1.3292673 -343.94193 0 188000 -343.94193 -343.94193 -0.44398841 -0.60258139 0.24321813 -0.97260196 -343.94193 0 188100 -343.94193 -343.94193 0.086855221 0.1512272 0.080734747 0.028603716 -343.94193 0 188200 -343.94193 -343.94193 -0.027344068 -0.0082861739 -0.020534038 -0.053211994 -343.94193 0 188300 -343.94193 -343.94193 -0.0016729283 -0.000550284 -0.0060831682 0.0016146674 -343.94193 0 188400 -343.94193 -343.94193 6.2899486e-05 0.00013780851 0.00018777101 -0.00013688106 -343.94193 0 188500 -343.94193 -343.94193 1.841171e-08 1.2997563e-07 1.109293e-07 -1.856698e-07 -343.94193 0 188597 -343.94193 -343.94193 -2.9669145e-09 -1.2249547e-09 -3.6789505e-09 -3.9968385e-09 -343.94193 0 Loop time of 0.841076 on 1 procs for 909 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.933640673 -343.941929713 -343.941929713 Force two-norm initial, final = 1.63589 7.90792e-12 Force max component initial, final = 1.1324 4.94755e-12 Final line search alpha, max atom move = 1 4.94755e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.628 | 0.628 | 0.628 | 0.0 | 74.67 Neigh | 0.066392 | 0.066392 | 0.066392 | 0.0 | 7.89 Comm | 0.019501 | 0.019501 | 0.019501 | 0.0 | 2.32 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.03 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.11 Other | | 0.126 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 188597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188597 -343.99864 -343.99864 -441.76012 -855.75035 213.93441 -683.46441 -343.99864 0 188600 -343.99932 -343.99932 6.5608962 71.399083 -136.43833 84.721935 -343.99932 0 188700 -344.00373 -344.00373 -37.183363 -52.112908 -22.291273 -37.145907 -344.00373 0 188800 -344.0038 -344.0038 -5.0472145 -1.7183154 -10.121805 -3.301523 -344.0038 0 188900 -344.0038 -344.0038 -0.045225971 -0.13974143 0.188703 -0.18463948 -344.0038 0 189000 -344.0038 -344.0038 0.78444159 0.43832388 1.6037288 0.31127205 -344.0038 0 189100 -344.0038 -344.0038 0.0054727203 0.0044194493 0.0051202163 0.0068784952 -344.0038 0 189134 -344.0038 -344.0038 0.0020252959 0.0032001824 0.0053721295 -0.0024964242 -344.0038 0 Loop time of 0.305183 on 1 procs for 537 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.998638476 -344.00379976 -344.00379976 Force two-norm initial, final = 1.40285 1.60701e-05 Force max component initial, final = 1.0589 6.64124e-06 Final line search alpha, max atom move = 1 6.64124e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21518 | 0.21518 | 0.21518 | 0.0 | 70.51 Neigh | 0.038899 | 0.038899 | 0.038899 | 0.0 | 12.75 Comm | 0.013955 | 0.013955 | 0.013955 | 0.0 | 4.57 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.05 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.17 Other | | 0.03646 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 140 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189134 -344.03058 -344.03058 -175.07643 -580.82204 315.67927 -260.08653 -344.03058 0 189200 -344.03235 -344.03235 -2.1034317 1.5567242 -1.1949801 -6.672039 -344.03235 0 189300 -344.03238 -344.03238 0.89981892 1.1564484 0.38683221 1.1561761 -344.03238 0 189400 -344.0324 -344.0324 1.9800784 -0.7644373 6.9535785 -0.24890614 -344.0324 0 189500 -344.0324 -344.0324 -0.45462994 0.16793439 -0.90734153 -0.62448269 -344.0324 0 189600 -344.0324 -344.0324 0.072812615 0.027532851 0.096314973 0.09459002 -344.0324 0 189700 -344.0324 -344.0324 -0.027363612 -0.077234591 -0.0068723556 0.0020161102 -344.0324 0 189800 -344.0324 -344.0324 -0.0063549206 -0.001162404 -0.044897221 0.026994863 -344.0324 0 189900 -344.0324 -344.0324 0.0001980208 -0.00014889905 0.00019357498 0.00054938645 -344.0324 0 190000 -344.0324 -344.0324 2.7786627e-06 -6.1047705e-07 5.4283539e-06 3.5181112e-06 -344.0324 0 190100 -344.0324 -344.0324 2.8957906e-08 7.7858975e-07 1.1786522e-07 -8.0958125e-07 -344.0324 0 190200 -344.0324 -344.0324 2.6551792e-08 1.9177233e-08 3.1077843e-08 2.9400299e-08 -344.0324 0 190202 -344.0324 -344.0324 -6.2204324e-09 -5.8165862e-09 -5.1594037e-09 -7.6853074e-09 -344.0324 0 Loop time of 0.98187 on 1 procs for 1068 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.030578502 -344.032397714 -344.032397714 Force two-norm initial, final = 0.889895 1.38026e-11 Force max component initial, final = 0.718451 9.50599e-12 Final line search alpha, max atom move = 1 9.50599e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77881 | 0.77881 | 0.77881 | 0.0 | 79.32 Neigh | 0.022618 | 0.022618 | 0.022618 | 0.0 | 2.30 Comm | 0.026075 | 0.026075 | 0.026075 | 0.0 | 2.66 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.03 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.11 Other | | 0.153 | | | 15.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 190202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190202 -344.029 -344.029 107.62682 -278.61615 420.88074 180.61587 -344.029 0 190300 -344.02988 -344.02988 0.12177734 1.287984 -0.82549594 -0.097156082 -344.02988 0 190400 -344.02989 -344.02989 -4.1576866 -2.2205419 -5.554415 -4.698103 -344.02989 0 190500 -344.02989 -344.02989 -0.0071781997 -0.004151929 -0.0086381215 -0.0087445485 -344.02989 0 190600 -344.02989 -344.02989 -7.3468976e-06 0.0021283222 0.0028548528 -0.0050052157 -344.02989 0 190663 -344.02989 -344.02989 -1.1486817e-06 -6.7375095e-06 -2.7686402e-06 6.0601048e-06 -344.02989 0 Loop time of 0.478659 on 1 procs for 461 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.029002053 -344.029892476 -344.029892476 Force two-norm initial, final = 0.671055 2.5997e-08 Force max component initial, final = 0.520541 8.33732e-09 Final line search alpha, max atom move = 1 8.33732e-09 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35993 | 0.35993 | 0.35993 | 0.0 | 75.19 Neigh | 0.034929 | 0.034929 | 0.034929 | 0.0 | 7.30 Comm | 0.010308 | 0.010308 | 0.010308 | 0.0 | 2.15 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.10 Other | | 0.07292 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 190663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190663 -343.98872 -343.98872 289.65862 120.35458 288.9821 459.63919 -343.98872 0 190700 -343.99038 -343.99038 -9.4946299 4.398722 -11.182214 -21.700397 -343.99038 0 190800 -343.99049 -343.99049 -1.2705347 -0.97658398 -1.4320445 -1.4029755 -343.99049 0 190900 -343.99049 -343.99049 0.044123956 0.10282771 0.046003111 -0.01645895 -343.99049 0 191000 -343.99049 -343.99049 0.0080543709 0.0048054201 0.0013289428 0.01802875 -343.99049 0 191064 -343.99049 -343.99049 0.025976527 0.04652779 0.011779555 0.019622236 -343.99049 0 Loop time of 0.384573 on 1 procs for 401 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.988719838 -343.99048758 -343.99048758 Force two-norm initial, final = 0.706701 6.4365e-05 Force max component initial, final = 0.568528 5.75672e-05 Final line search alpha, max atom move = 1 5.75672e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28974 | 0.28974 | 0.28974 | 0.0 | 75.34 Neigh | 0.03469 | 0.03469 | 0.03469 | 0.0 | 9.02 Comm | 0.0084901 | 0.0084901 | 0.0084901 | 0.0 | 2.21 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.09 Other | | 0.05121 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 73 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191064 -343.95594 -343.95594 316.00637 -76.268919 518.91207 505.37594 -343.95594 0 191100 -343.95821 -343.95821 37.042494 88.059934 28.86379 -5.7962413 -343.95821 0 191200 -343.95831 -343.95831 10.174008 4.9694188 17.593044 7.9595607 -343.95831 0 191300 -343.95832 -343.95832 -0.32211856 -0.34120035 -0.29495635 -0.33019899 -343.95832 0 191400 -343.95832 -343.95832 -0.043177936 -0.15716777 -0.053831033 0.081464995 -343.95832 0 191500 -343.95832 -343.95832 0.019774445 0.019325823 0.021125786 0.018871727 -343.95832 0 191600 -343.95832 -343.95832 -7.4577587e-05 -1.4362872e-05 -5.3588354e-05 -0.00015578153 -343.95832 0 191700 -343.95832 -343.95832 3.7803241e-05 5.045325e-05 2.3772094e-05 3.918438e-05 -343.95832 0 191792 -343.95832 -343.95832 -1.5331579e-06 -1.6222605e-06 -1.5439962e-06 -1.4332169e-06 -343.95832 0 Loop time of 0.743181 on 1 procs for 728 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.95594216 -343.95832 -343.95832 Force two-norm initial, final = 0.920655 3.29337e-09 Force max component initial, final = 0.641984 2.00817e-09 Final line search alpha, max atom move = 1 2.00817e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54519 | 0.54519 | 0.54519 | 0.0 | 73.36 Neigh | 0.088612 | 0.088612 | 0.088612 | 0.0 | 11.92 Comm | 0.015933 | 0.015933 | 0.015933 | 0.0 | 2.14 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.10 Other | | 0.09256 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 128 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191792 -343.9061 -343.9061 370.57492 -19.671136 544.03264 587.36324 -343.9061 0 191800 -343.90845 -343.90845 -13.001854 37.165271 26.461656 -102.63249 -343.90845 0 191900 -343.90903 -343.90903 3.6085067 16.457283 -4.4151034 -1.2166591 -343.90903 0 192000 -343.90905 -343.90905 -0.033122844 -0.014072164 0.032768931 -0.1180653 -343.90905 0 192100 -343.90905 -343.90905 -0.041501884 -0.051114691 -0.036800417 -0.036590544 -343.90905 0 192200 -343.90905 -343.90905 0.0010151441 0.011300618 -0.011593192 0.0033380064 -343.90905 0 192300 -343.90905 -343.90905 -1.0140289e-05 2.5429226e-05 -3.2564815e-05 -2.3285279e-05 -343.90905 0 192400 -343.90905 -343.90905 -2.4550699e-07 -2.5016952e-06 -1.4511993e-06 3.2163735e-06 -343.90905 0 192481 -343.90905 -343.90905 -1.35209e-07 -2.2048862e-07 -1.8263792e-07 -2.5004515e-09 -343.90905 0 Loop time of 0.625926 on 1 procs for 689 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.906098919 -343.909048571 -343.909048571 Force two-norm initial, final = 1.01334 3.77213e-10 Force max component initial, final = 0.726849 2.73005e-10 Final line search alpha, max atom move = 1 2.73005e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48952 | 0.48952 | 0.48952 | 0.0 | 78.21 Neigh | 0.057758 | 0.057758 | 0.057758 | 0.0 | 9.23 Comm | 0.026526 | 0.026526 | 0.026526 | 0.0 | 4.24 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.11 Other | | 0.05127 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 117 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192481 -343.84613 -343.84613 329.08342 -78.340603 501.8551 563.73575 -343.84613 0 192500 -343.84849 -343.84849 -16.425695 -9.3361042 -15.8105 -24.130479 -343.84849 0 192600 -343.8488 -343.8488 -2.1282245 -3.6326316 1.5723127 -4.3243546 -343.8488 0 192700 -343.84882 -343.84882 1.467311 0.084168386 2.7893131 1.5284515 -343.84882 0 192800 -343.84882 -343.84882 -0.3725787 -0.80924586 0.040063532 -0.34855378 -343.84882 0 192900 -343.84882 -343.84882 0.23947341 0.025469163 0.32291584 0.37003523 -343.84882 0 193000 -343.84882 -343.84882 -0.12621111 -0.068797079 -0.24295019 -0.066886061 -343.84882 0 193100 -343.84882 -343.84882 -0.187277 0.03161561 -0.25590154 -0.33754506 -343.84882 0 193200 -343.84882 -343.84882 0.04855549 0.14590359 -0.024672978 0.024435855 -343.84882 0 193300 -343.84882 -343.84882 3.9744816e-05 -0.0021598582 0.00015486806 0.0021242245 -343.84882 0 193400 -343.84882 -343.84882 2.8348607e-05 0.00074342108 -0.00038346071 -0.00027491456 -343.84882 0 193500 -343.84882 -343.84882 3.68165e-07 -2.3555374e-06 -5.146305e-06 8.6063374e-06 -343.84882 0 193503 -343.84882 -343.84882 -4.5814557e-06 -3.9150868e-05 -5.4239087e-06 3.0830409e-05 -343.84882 0 Loop time of 0.997793 on 1 procs for 1022 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.846129462 -343.848822973 -343.848822973 Force two-norm initial, final = 0.96017 6.99622e-08 Force max component initial, final = 0.697816 4.84895e-08 Final line search alpha, max atom move = 1 4.84895e-08 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79827 | 0.79827 | 0.79827 | 0.0 | 80.00 Neigh | 0.049972 | 0.049972 | 0.049972 | 0.0 | 5.01 Comm | 0.035318 | 0.035318 | 0.035318 | 0.0 | 3.54 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.10 Other | | 0.113 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 193503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193503 -343.7844 -343.7844 232.19856 -177.38322 405.95376 468.02516 -343.7844 0 193600 -343.78631 -343.78631 4.5621708 3.1299825 0.78841137 9.7681185 -343.78631 0 193700 -343.78633 -343.78633 0.32175532 0.18658885 0.096515657 0.68216145 -343.78633 0 193800 -343.78633 -343.78633 -0.043741188 0.014913974 -0.5398847 0.39374716 -343.78633 0 193848 -343.78633 -343.78633 0.042812584 0.017061116 0.071611273 0.039765363 -343.78633 0 Loop time of 0.230385 on 1 procs for 345 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.784398538 -343.786330627 -343.786330627 Force two-norm initial, final = 0.814475 0.000127701 Force max component initial, final = 0.5795 8.86597e-05 Final line search alpha, max atom move = 1 8.86597e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17759 | 0.17759 | 0.17759 | 0.0 | 77.08 Neigh | 0.015854 | 0.015854 | 0.015854 | 0.0 | 6.88 Comm | 0.0072842 | 0.0072842 | 0.0072842 | 0.0 | 3.16 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.14 Other | | 0.02926 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 193848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193848 -343.73077 -343.73077 122.68163 -247.20926 276.09222 339.16193 -343.73077 0 193900 -343.73178 -343.73178 6.0862255 11.441833 6.4732933 0.3435498 -343.73178 0 194000 -343.73183 -343.73183 0.51889348 1.7292218 -0.18010041 0.0075590186 -343.73183 0 194100 -343.73183 -343.73183 0.040709061 0.10987821 0.062320647 -0.050071669 -343.73183 0 194200 -343.73183 -343.73183 0.0024432176 -0.00028617407 0.0046164571 0.0029993697 -343.73183 0 194300 -343.73183 -343.73183 5.0333739e-07 -7.5478251e-06 -2.4980104e-06 1.1555848e-05 -343.73183 0 194400 -343.73183 -343.73183 9.0450024e-08 2.0383054e-07 -1.5518734e-07 2.2270687e-07 -343.73183 0 194480 -343.73183 -343.73183 4.4474031e-09 1.8444733e-09 3.4302386e-09 8.0674976e-09 -343.73183 0 Loop time of 0.295996 on 1 procs for 632 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.730768537 -343.731827829 -343.731827829 Force two-norm initial, final = 0.633035 1.12466e-11 Force max component initial, final = 0.420034 9.9906e-12 Final line search alpha, max atom move = 1 9.9906e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22251 | 0.22251 | 0.22251 | 0.0 | 75.17 Neigh | 0.02495 | 0.02495 | 0.02495 | 0.0 | 8.43 Comm | 0.012813 | 0.012813 | 0.012813 | 0.0 | 4.33 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.06 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.17 Other | | 0.03502 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 194480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194480 -343.69126 -343.69126 44.318573 -237.86356 146.45454 224.36474 -343.69126 0 194500 -343.69164 -343.69164 9.1527611 13.26636 10.92257 3.2693533 -343.69164 0 194600 -343.69169 -343.69169 2.9318797 2.1431529 3.2070007 3.4454854 -343.69169 0 194700 -343.69169 -343.69169 0.031803545 0.044867904 0.076295517 -0.025752785 -343.69169 0 194800 -343.69169 -343.69169 -0.050074968 -0.080078897 -0.035760669 -0.034385339 -343.69169 0 194900 -343.69169 -343.69169 5.4338765e-05 4.4824536e-05 4.4716263e-05 7.3475495e-05 -343.69169 0 195000 -343.69169 -343.69169 1.4327864e-09 6.0177747e-09 3.5723708e-09 -5.2917862e-09 -343.69169 0 195037 -343.69169 -343.69169 -3.8556576e-09 -2.192509e-09 -1.5358274e-09 -7.8386363e-09 -343.69169 0 Loop time of 0.460254 on 1 procs for 557 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.691255749 -343.691694964 -343.691694964 Force two-norm initial, final = 0.449768 1.19738e-11 Force max component initial, final = 0.294617 9.70798e-12 Final line search alpha, max atom move = 1 9.70798e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31736 | 0.31736 | 0.31736 | 0.0 | 68.95 Neigh | 0.030184 | 0.030184 | 0.030184 | 0.0 | 6.56 Comm | 0.053978 | 0.053978 | 0.053978 | 0.0 | 11.73 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.11 Other | | 0.05812 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 195037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195037 -343.66697 -343.66697 -2.1548578 -174.32145 33.83347 134.02341 -343.66697 0 195100 -343.66711 -343.66711 1.3007828 1.4929837 0.68313822 1.7262264 -343.66711 0 195200 -343.66711 -343.66711 -0.37188559 -0.58606547 -0.56337379 0.033782488 -343.66711 0 195300 -343.66711 -343.66711 0.47784034 0.98833473 0.084318661 0.36086764 -343.66711 0 195400 -343.66711 -343.66711 -0.1551759 -0.13085039 0.12894217 -0.46361949 -343.66711 0 195500 -343.66711 -343.66711 0.020783526 0.020884377 0.018914663 0.022551537 -343.66711 0 195547 -343.66711 -343.66711 -0.0043382651 -0.0069983929 0.00017205084 -0.0061884533 -343.66711 0 Loop time of 0.425278 on 1 procs for 510 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.666973237 -343.667113674 -343.667113674 Force two-norm initial, final = 0.2784 1.19198e-05 Force max component initial, final = 0.215923 8.66985e-06 Final line search alpha, max atom move = 1 8.66985e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32063 | 0.32063 | 0.32063 | 0.0 | 75.39 Neigh | 0.011146 | 0.011146 | 0.011146 | 0.0 | 2.62 Comm | 0.009125 | 0.009125 | 0.009125 | 0.0 | 2.15 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.10 Other | | 0.08382 | | | 19.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 195547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195547 -343.65783 -343.65783 -0.41676017 -72.144701 -7.2126193 78.10704 -343.65783 0 195600 -343.65786 -343.65786 -0.26902983 -0.6491053 -0.22561652 0.067632318 -343.65786 0 195700 -343.65786 -343.65786 0.34060394 0.24990524 0.41643225 0.35547434 -343.65786 0 195800 -343.65786 -343.65786 -0.13343996 0.0046261 0.020955434 -0.4259014 -343.65786 0 195900 -343.65786 -343.65786 0.028705876 -0.30817835 0.15405396 0.24024202 -343.65786 0 196000 -343.65786 -343.65786 -6.4279967e-05 -0.00012671357 -0.00011723135 5.1105017e-05 -343.65786 0 196100 -343.65786 -343.65786 -1.0534577e-06 -2.236225e-05 1.7513229e-05 1.6886476e-06 -343.65786 0 196200 -343.65786 -343.65786 -3.7309218e-08 3.8193283e-09 -7.5905141e-08 -3.9841841e-08 -343.65786 0 196300 -343.65786 -343.65786 -3.4824801e-09 -4.1137668e-09 -1.0620531e-08 4.2868576e-09 -343.65786 0 196388 -343.65786 -343.65786 4.1469228e-09 8.2573132e-09 -5.6045014e-10 4.7439054e-09 -343.65786 0 Loop time of 0.69472 on 1 procs for 841 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.657830976 -343.657859829 -343.657859829 Force two-norm initial, final = 0.132896 1.20066e-11 Force max component initial, final = 0.0967468 1.02284e-11 Final line search alpha, max atom move = 1 1.02284e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55598 | 0.55598 | 0.55598 | 0.0 | 80.03 Neigh | 0.017653 | 0.017653 | 0.017653 | 0.0 | 2.54 Comm | 0.026846 | 0.026846 | 0.026846 | 0.0 | 3.86 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.11 Other | | 0.09328 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 196388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196388 -343.66399 -343.66399 38.87587 57.869424 10.499819 48.258367 -343.66399 0 196400 -343.66399 -343.66399 19.596302 28.375204 14.898453 15.51525 -343.66399 0 196500 -343.664 -343.664 -0.34664603 0.043872722 -0.55647108 -0.52733973 -343.664 0 196600 -343.664 -343.664 -0.19092273 -0.44360948 -0.023394496 -0.10576422 -343.664 0 196700 -343.664 -343.664 -0.22621468 -0.32399251 -0.46133112 0.10667961 -343.664 0 196800 -343.664 -343.664 0.00050969645 -0.020552505 0.014594219 0.0074873756 -343.664 0 196882 -343.664 -343.664 2.2203506e-05 -0.0015951442 0.0010054329 0.0006563218 -343.664 0 Loop time of 0.404235 on 1 procs for 494 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.663988149 -343.663997901 -343.663997901 Force two-norm initial, final = 0.0945733 2.51501e-06 Force max component initial, final = 0.0716793 1.97578e-06 Final line search alpha, max atom move = 1 1.97578e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28284 | 0.28284 | 0.28284 | 0.0 | 69.97 Neigh | 0.018522 | 0.018522 | 0.018522 | 0.0 | 4.58 Comm | 0.020411 | 0.020411 | 0.020411 | 0.0 | 5.05 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.11 Other | | 0.08191 | | | 20.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 196882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196882 -343.68534 -343.68534 48.035077 164.42637 -13.998401 -6.3227386 -343.68534 0 196900 -343.68539 -343.68539 2.0839094 2.2487317 1.4925523 2.5104443 -343.68539 0 197000 -343.68539 -343.68539 -0.10242606 0.22288765 -0.10809141 -0.42207441 -343.68539 0 197100 -343.68539 -343.68539 0.17144523 0.2077558 0.1449194 0.16166048 -343.68539 0 197200 -343.68539 -343.68539 0.091204121 0.25569713 -0.099523902 0.11743913 -343.68539 0 197300 -343.68539 -343.68539 -0.00043466995 -0.03349003 -0.0034078212 0.035593841 -343.68539 0 197400 -343.68539 -343.68539 -0.0074638272 -0.0040481281 -0.0047102797 -0.013633074 -343.68539 0 197500 -343.68539 -343.68539 0.00079320873 0.0067929254 0.0016662831 -0.0060795824 -343.68539 0 197600 -343.68539 -343.68539 -1.1530097e-05 0.0015535232 -0.00095594857 -0.00063216494 -343.68539 0 197700 -343.68539 -343.68539 1.2906745e-08 2.1278434e-06 -7.4126504e-06 5.3235271e-06 -343.68539 0 197800 -343.68539 -343.68539 -1.017618e-08 -1.7989879e-08 -9.9738801e-09 -2.5647818e-09 -343.68539 0 197900 -343.68539 -343.68539 9.6348884e-09 2.1997139e-08 2.252407e-08 -1.5616543e-08 -343.68539 0 198000 -343.68539 -343.68539 5.4654499e-10 -3.2648751e-10 1.8142618e-10 1.7846963e-09 -343.68539 0 198100 -343.68539 -343.68539 1.0234364e-09 2.5378725e-09 1.5897589e-09 -1.0573223e-09 -343.68539 0 198102 -343.68539 -343.68539 1.2509198e-09 5.2346978e-09 -5.667389e-09 4.1854506e-09 -343.68539 0 Loop time of 1.01888 on 1 procs for 1220 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.685339656 -343.685391508 -343.685391508 Force two-norm initial, final = 0.206187 1.09763e-11 Force max component initial, final = 0.203671 7.02082e-12 Final line search alpha, max atom move = 1 7.02082e-12 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86903 | 0.86903 | 0.86903 | 0.0 | 85.29 Neigh | 0.0026684 | 0.0026684 | 0.0026684 | 0.0 | 0.26 Comm | 0.032808 | 0.032808 | 0.032808 | 0.0 | 3.22 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.03 Modify | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.11 Other | | 0.1129 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 198102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198102 -343.72176 -343.72176 7.148997 229.21277 -110.14144 -97.624335 -343.72176 0 198200 -343.72198 -343.72198 -0.62510836 -0.2957919 -0.92588862 -0.65364457 -343.72198 0 198300 -343.72198 -343.72198 0.074296312 0.53877836 -0.25721769 -0.058671735 -343.72198 0 198400 -343.72199 -343.72199 -0.021429951 0.078229552 0.022758863 -0.16527827 -343.72199 0 198500 -343.72199 -343.72199 0.0016426924 -0.014064004 0.0086848852 0.010307196 -343.72199 0 198600 -343.72199 -343.72199 0.0010315015 -0.01254167 0.0055287302 0.010107445 -343.72199 0 198700 -343.72199 -343.72199 0.00076427836 0.0013485174 -0.0029253336 0.0038696513 -343.72199 0 198800 -343.72199 -343.72199 0.00048673391 -4.0869719e-05 0.00066581821 0.00083525324 -343.72199 0 198900 -343.72199 -343.72199 -1.8607793e-07 6.9431666e-07 -1.3044782e-06 5.1927716e-08 -343.72199 0 199000 -343.72199 -343.72199 1.8074224e-08 1.3357999e-08 1.7654386e-08 2.3210286e-08 -343.72199 0 199100 -343.72199 -343.72199 1.3167069e-09 -3.8953659e-09 1.1537055e-09 6.691781e-09 -343.72199 0 199200 -343.72199 -343.72199 3.0758724e-09 6.2463385e-09 3.6620255e-10 2.6150763e-09 -343.72199 0 199292 -343.72199 -343.72199 -1.5802529e-10 -2.9156278e-10 3.3106897e-10 -5.1358207e-10 -343.72199 0 Loop time of 1.02639 on 1 procs for 1190 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.721762648 -343.721985065 -343.721985065 Force two-norm initial, final = 0.341839 2.22596e-12 Force max component initial, final = 0.283931 6.90076e-13 Final line search alpha, max atom move = 1 6.90076e-13 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87329 | 0.87329 | 0.87329 | 0.0 | 85.08 Neigh | 0.0077133 | 0.0077133 | 0.0077133 | 0.0 | 0.75 Comm | 0.03337 | 0.03337 | 0.03337 | 0.0 | 3.25 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.03 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.11 Other | | 0.1107 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 199292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199292 -343.77203 -343.77203 -85.837089 222.38123 -251.74234 -228.15015 -343.77203 0 199300 -343.77251 -343.77251 -154.86369 -285.78253 -193.64289 14.834353 -343.77251 0 199400 -343.77275 -343.77275 -0.51400006 -0.76121274 -0.64528972 -0.13549772 -343.77275 0 199500 -343.77275 -343.77275 0.058096739 0.57246457 0.17321201 -0.57138636 -343.77275 0 199600 -343.77275 -343.77275 0.25869552 0.54249848 -0.27558999 0.50917808 -343.77275 0 199700 -343.77275 -343.77275 -0.43071262 -0.055216084 -0.57066021 -0.66626155 -343.77275 0 199800 -343.77275 -343.77275 -0.098923887 -0.044973978 -0.12685867 -0.12493902 -343.77275 0 199900 -343.77275 -343.77275 0.0053981531 0.004962197 0.017480557 -0.0062482945 -343.77275 0 200000 -343.77275 -343.77275 2.7734128e-06 -0.00062441344 0.00064971943 -1.6985747e-05 -343.77275 0 200100 -343.77275 -343.77275 -3.9720163e-08 -5.4923606e-06 -4.887596e-06 1.0260796e-05 -343.77275 0 200200 -343.77275 -343.77275 -1.896483e-08 2.3350591e-10 -4.7218973e-08 -9.9090229e-09 -343.77275 0 200300 -343.77275 -343.77275 -2.3068711e-09 3.931986e-10 3.5799722e-09 -1.0893784e-08 -343.77275 0 200321 -343.77275 -343.77275 5.2024743e-09 -5.021831e-10 4.9971379e-09 1.1112468e-08 -343.77275 0 Loop time of 0.814765 on 1 procs for 1029 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.772026454 -343.772753113 -343.772753113 Force two-norm initial, final = 0.51306 1.67382e-11 Force max component initial, final = 0.311839 1.37654e-11 Final line search alpha, max atom move = 1 1.37654e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57668 | 0.57668 | 0.57668 | 0.0 | 70.78 Neigh | 0.073385 | 0.073385 | 0.073385 | 0.0 | 9.01 Comm | 0.030957 | 0.030957 | 0.030957 | 0.0 | 3.80 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.03 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.11 Other | | 0.1326 | | | 16.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 200321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200321 -343.83034 -343.83034 -211.87992 133.70877 -397.52482 -371.82372 -343.83034 0 200400 -343.83179 -343.83179 -22.069552 -21.132579 -36.270613 -8.805463 -343.83179 0 200500 -343.83181 -343.83181 -0.82730796 0.20829684 -0.26423079 -2.4259899 -343.83181 0 200600 -343.83181 -343.83181 -0.20906393 0.2127567 -0.48148415 -0.35846434 -343.83181 0 200700 -343.83181 -343.83181 -0.080753163 -0.070971854 -0.0666544 -0.10463323 -343.83181 0 200800 -343.83181 -343.83181 0.00026030035 -0.00034452572 0.00133764 -0.00021221322 -343.83181 0 200900 -343.83181 -343.83181 1.4146026e-06 2.5559126e-06 -7.7387011e-07 2.4617653e-06 -343.83181 0 201000 -343.83181 -343.83181 -1.3120614e-08 -8.4747538e-09 -2.1702075e-08 -9.1850141e-09 -343.83181 0 201100 -343.83181 -343.83181 -4.9506022e-09 -1.5568039e-08 -6.913812e-09 7.6300441e-09 -343.83181 0 201200 -343.83181 -343.83181 9.1126077e-09 6.7566691e-09 1.025117e-08 1.0329984e-08 -343.83181 0 201218 -343.83181 -343.83181 5.5090995e-10 2.1521783e-09 -4.2886066e-11 -4.5656234e-10 -343.83181 0 Loop time of 0.497163 on 1 procs for 897 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.830342558 -343.831808599 -343.831808599 Force two-norm initial, final = 0.709655 4.97137e-12 Force max component initial, final = 0.492383 2.66456e-12 Final line search alpha, max atom move = 1 2.66456e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36666 | 0.36666 | 0.36666 | 0.0 | 73.75 Neigh | 0.016509 | 0.016509 | 0.016509 | 0.0 | 3.32 Comm | 0.032168 | 0.032168 | 0.032168 | 0.0 | 6.47 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.04 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.16 Other | | 0.08085 | | | 16.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 201218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201218 -343.88697 -343.88697 -301.50751 41.448926 -482.65651 -463.31494 -343.88697 0 201300 -343.88901 -343.88901 -2.6997917 -8.3561209 1.1822331 -0.92548722 -343.88901 0 201400 -343.88903 -343.88903 -0.56111708 -0.23521656 -1.0773501 -0.37078455 -343.88903 0 201500 -343.88903 -343.88903 -0.53918025 -0.22068534 -0.41509457 -0.98176084 -343.88903 0 201600 -343.88903 -343.88903 0.0050014156 0.0064032316 -0.000249121 0.0088501363 -343.88903 0 201700 -343.88903 -343.88903 -0.00034975321 -0.00095724906 -0.0042343165 0.004142306 -343.88903 0 201701 -343.88903 -343.88903 0.0052908214 0.023165489 -0.0055554039 -0.0017376205 -343.88903 0 Loop time of 0.450786 on 1 procs for 483 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.8869672 -343.889032785 -343.889032785 Force two-norm initial, final = 0.848565 2.97155e-05 Force max component initial, final = 0.597724 2.86746e-05 Final line search alpha, max atom move = 1 2.86746e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34822 | 0.34822 | 0.34822 | 0.0 | 77.25 Neigh | 0.033405 | 0.033405 | 0.033405 | 0.0 | 7.41 Comm | 0.025555 | 0.025555 | 0.025555 | 0.0 | 5.67 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.04 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.10 Other | | 0.04298 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 201701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201701 -343.93341 -343.93341 -332.60562 -1.5120539 -507.67114 -488.63367 -343.93341 0 201800 -343.93564 -343.93564 2.4097656 4.5054332 13.704444 -10.980581 -343.93564 0 201900 -343.93565 -343.93565 0.20888892 0.28981069 0.098495217 0.23836085 -343.93565 0 202000 -343.93565 -343.93565 0.0027975491 -0.046480735 -0.19576492 0.2506383 -343.93565 0 202100 -343.93565 -343.93565 -9.2961486e-05 0.0017375332 -0.0029271133 0.00091069567 -343.93565 0 202169 -343.93565 -343.93565 0.00025904952 0.00043857469 0.00036126078 -2.2686901e-05 -343.93565 0 Loop time of 0.448294 on 1 procs for 468 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.933413032 -343.935648933 -343.935648933 Force two-norm initial, final = 0.891121 7.53655e-07 Force max component initial, final = 0.628554 5.4274e-07 Final line search alpha, max atom move = 1 5.4274e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33463 | 0.33463 | 0.33463 | 0.0 | 74.65 Neigh | 0.048437 | 0.048437 | 0.048437 | 0.0 | 10.80 Comm | 0.022318 | 0.022318 | 0.022318 | 0.0 | 4.98 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.10 Other | | 0.04238 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 202169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202169 -343.96432 -343.96432 -288.51852 48.911772 -479.48587 -434.98145 -343.96432 0 202200 -343.96607 -343.96607 -1.8177829 -4.3378838 -3.0239955 1.9085307 -343.96607 0 202300 -343.96613 -343.96613 0.074212192 0.20426143 0.0030445727 0.015330571 -343.96613 0 202400 -343.96613 -343.96613 -0.79864443 0.54884914 -0.13705904 -2.8077234 -343.96613 0 202500 -343.96613 -343.96613 -0.090067863 -0.048270866 -0.073043636 -0.14888909 -343.96613 0 202600 -343.96613 -343.96613 -0.00085519534 -0.00060219628 -0.0005669967 -0.001396393 -343.96613 0 202610 -343.96613 -343.96613 0.00053661904 0.00022522005 0.0015188981 -0.00013426099 -343.96613 0 Loop time of 0.467694 on 1 procs for 441 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.964320542 -343.966134107 -343.966134107 Force two-norm initial, final = 0.819316 1.96461e-06 Force max component initial, final = 0.593504 1.88039e-06 Final line search alpha, max atom move = 1 1.88039e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39571 | 0.39571 | 0.39571 | 0.0 | 84.61 Neigh | 0.033129 | 0.033129 | 0.033129 | 0.0 | 7.08 Comm | 0.0097747 | 0.0097747 | 0.0097747 | 0.0 | 2.09 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.10 Other | | 0.02851 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 202610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202610 -343.97481 -343.97481 -179.1069 199.63014 -431.35121 -305.59964 -343.97481 0 202700 -343.97586 -343.97586 0.63827585 -0.088547822 1.9776744 0.025700983 -343.97586 0 202800 -343.97587 -343.97587 0.93764942 3.239962 0.62075232 -1.0477661 -343.97587 0 202900 -343.97587 -343.97587 -0.11376202 -0.10668508 -0.10556867 -0.12903232 -343.97587 0 203000 -343.97587 -343.97587 0.0068393561 0.0088104296 0.004874082 0.0068335567 -343.97587 0 203100 -343.97587 -343.97587 6.8076363e-05 -3.4098788e-05 0.0011788537 -0.00094052584 -343.97587 0 203200 -343.97587 -343.97587 -6.6514822e-07 -5.3186753e-07 -7.265897e-07 -7.3698741e-07 -343.97587 0 203242 -343.97587 -343.97587 -7.8667207e-09 -4.7265969e-08 3.8528964e-08 -1.4863157e-08 -343.97587 0 Loop time of 0.625296 on 1 procs for 632 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.974809921 -343.975865649 -343.975865649 Force two-norm initial, final = 0.708452 1.35059e-10 Force max component initial, final = 0.533804 5.84617e-11 Final line search alpha, max atom move = 1 5.84617e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55889 | 0.55889 | 0.55889 | 0.0 | 89.38 Neigh | 0.014464 | 0.014464 | 0.014464 | 0.0 | 2.31 Comm | 0.012697 | 0.012697 | 0.012697 | 0.0 | 2.03 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.10 Other | | 0.03847 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 203242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203242 -343.95896 -343.95896 48.968788 487.31695 -355.17466 14.764073 -343.95896 0 203300 -343.95979 -343.95979 -6.5365865 -9.16039 -5.2059674 -5.2434021 -343.95979 0 203400 -343.9598 -343.9598 -0.96272973 -1.8133918 -2.6816707 1.6068733 -343.9598 0 203500 -343.95981 -343.95981 -0.02716898 0.020188783 -0.084689609 -0.017006113 -343.95981 0 203600 -343.95981 -343.95981 -0.013812157 0.014717507 -0.042765359 -0.013388619 -343.95981 0 203700 -343.95981 -343.95981 -0.020795372 -0.01293165 -0.014129888 -0.035324579 -343.95981 0 203800 -343.95981 -343.95981 -0.016955896 0.0058366637 -0.038007118 -0.018697234 -343.95981 0 203856 -343.95981 -343.95981 -0.019087892 -0.027531376 -0.002051823 -0.027680476 -343.95981 0 Loop time of 0.534358 on 1 procs for 614 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.958956698 -343.959807456 -343.959807456 Force two-norm initial, final = 0.752163 5.77366e-05 Force max component initial, final = 0.60298 3.42527e-05 Final line search alpha, max atom move = 1 3.42527e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4323 | 0.4323 | 0.4323 | 0.0 | 80.90 Neigh | 0.025519 | 0.025519 | 0.025519 | 0.0 | 4.78 Comm | 0.02753 | 0.02753 | 0.02753 | 0.0 | 5.15 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.11 Other | | 0.04827 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 203856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203856 -343.91164 -343.91164 320.63487 773.01266 -266.85978 455.75173 -343.91164 0 203900 -343.91449 -343.91449 -23.948221 -23.558012 -58.575858 10.289206 -343.91449 0 204000 -343.91457 -343.91457 0.79464961 1.3773241 0.21792975 0.78869502 -343.91457 0 204100 -343.91458 -343.91458 2.2179182 0.47786185 4.0805874 2.0953052 -343.91458 0 204200 -343.91458 -343.91458 -0.0084065742 0.057455967 -0.0056525919 -0.077023098 -343.91458 0 204240 -343.91458 -343.91458 0.0025845605 0.0024820506 0.0031815864 0.0020900446 -343.91458 0 Loop time of 0.401601 on 1 procs for 384 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.911644259 -343.914582095 -343.914582095 Force two-norm initial, final = 1.17622 8.09691e-06 Force max component initial, final = 0.956516 3.93988e-06 Final line search alpha, max atom move = 1 3.93988e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24948 | 0.24948 | 0.24948 | 0.0 | 62.12 Neigh | 0.08005 | 0.08005 | 0.08005 | 0.0 | 19.93 Comm | 0.021238 | 0.021238 | 0.021238 | 0.0 | 5.29 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.10 Other | | 0.05033 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204240 -343.83702 -343.83702 461.14357 817.40362 -201.2479 767.275 -343.83702 0 204300 -343.84261 -343.84261 -4.300369 -6.8007001 -1.7153941 -4.3850128 -343.84261 0 204400 -343.8427 -343.8427 2.5112785 6.5519248 23.873922 -22.892011 -343.8427 0 204500 -343.84271 -343.84271 0.18789005 -0.025869721 0.3872249 0.20231497 -343.84271 0 204600 -343.84271 -343.84271 0.26276629 0.28180568 0.22272892 0.28376427 -343.84271 0 204700 -343.84271 -343.84271 0.088783256 0.33447762 0.064299969 -0.13242783 -343.84271 0 204800 -343.84271 -343.84271 0.043412096 0.045377702 0.041644771 0.043213816 -343.84271 0 204900 -343.84271 -343.84271 0.026500036 -0.019612346 0.047211324 0.05190113 -343.84271 0 205000 -343.84271 -343.84271 0.00051405871 0.003687791 0.001985067 -0.0041306819 -343.84271 0 205100 -343.84271 -343.84271 0.00014054535 0.00016188725 0.00020303308 5.6715713e-05 -343.84271 0 205200 -343.84271 -343.84271 9.4411665e-06 8.0139035e-06 1.1054214e-05 9.2553816e-06 -343.84271 0 205299 -343.84271 -343.84271 -7.5983333e-09 -1.9982696e-07 -2.0027293e-07 3.773049e-07 -343.84271 0 Loop time of 0.835171 on 1 procs for 1059 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.837019729 -343.842714507 -343.842714507 Force two-norm initial, final = 1.44007 2.78973e-09 Force max component initial, final = 1.01168 8.14987e-10 Final line search alpha, max atom move = 1 8.14987e-10 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5557 | 0.5557 | 0.5557 | 0.0 | 66.54 Neigh | 0.10726 | 0.10726 | 0.10726 | 0.0 | 12.84 Comm | 0.039948 | 0.039948 | 0.039948 | 0.0 | 4.78 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.03 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.11 Other | | 0.1311 | | | 15.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 124 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205299 -343.74772 -343.74772 421.08834 572.57828 -160.77084 851.45759 -343.74772 0 205300 -343.74806 -343.74806 -327.80292 -186.39762 -611.40055 -185.61059 -343.74806 0 205400 -343.75413 -343.75413 9.7258853 3.9771899 12.204502 12.995964 -343.75413 0 205500 -343.75417 -343.75417 0.84000545 1.4252428 0.79637202 0.2984015 -343.75417 0 205600 -343.75417 -343.75417 -0.6909548 -0.39819504 -0.70187276 -0.97279662 -343.75417 0 205700 -343.75417 -343.75417 0.12004488 0.032089113 0.28391991 0.044125623 -343.75417 0 205800 -343.75417 -343.75417 0.052343528 0.1027246 0.035553058 0.018752931 -343.75417 0 205900 -343.75417 -343.75417 0.0060182685 0.017002836 -0.0084914084 0.0095433778 -343.75417 0 206000 -343.75417 -343.75417 0.028808204 0.0084645554 0.063478129 0.014481926 -343.75417 0 206041 -343.75417 -343.75417 -0.012373284 -0.013411755 -0.011225715 -0.012482382 -343.75417 0 Loop time of 0.625062 on 1 procs for 742 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.747722508 -343.754174456 -343.754174456 Force two-norm initial, final = 1.32514 2.66333e-05 Force max component initial, final = 1.0542 1.66039e-05 Final line search alpha, max atom move = 1 1.66039e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50267 | 0.50267 | 0.50267 | 0.0 | 80.42 Neigh | 0.03434 | 0.03434 | 0.03434 | 0.0 | 5.49 Comm | 0.028806 | 0.028806 | 0.028806 | 0.0 | 4.61 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.03 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.10 Other | | 0.05839 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 139 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 : 206041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206041 -343.6479 -343.6479 229.1836 31.955293 -120.61847 776.21398 -343.6479 0 206100 -343.65291 -343.65291 -11.824178 -17.851423 -18.581768 0.96065637 -343.65291 0 206200 -343.65302 -343.65302 4.9973471 4.5246586 5.5947933 4.8725894 -343.65302 0 206300 -343.65303 -343.65303 -1.3400727 -0.2590783 -1.7969243 -1.9642156 -343.65303 0 206400 -343.65303 -343.65303 0.0016116956 -0.025206339 0.018656095 0.011385331 -343.65303 0 206500 -343.65303 -343.65303 -0.048676717 -0.050396565 -0.047117026 -0.04851656 -343.65303 0 206600 -343.65303 -343.65303 0.0024022391 0.0049377147 0.004696806 -0.0024278033 -343.65303 0 206700 -343.65303 -343.65303 -3.3180318e-05 -0.00042404887 0.00010770553 0.00021680239 -343.65303 0 206716 -343.65303 -343.65303 0.0020060966 0.00082600065 0.0038092345 0.0013830545 -343.65303 0 Loop time of 0.540862 on 1 procs for 675 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.647898697 -343.653032396 -343.653032396 Force two-norm initial, final = 1.01604 5.23423e-06 Force max component initial, final = 0.961366 4.71908e-06 Final line search alpha, max atom move = 1 4.71908e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34242 | 0.34242 | 0.34242 | 0.0 | 63.31 Neigh | 0.032763 | 0.032763 | 0.032763 | 0.0 | 6.06 Comm | 0.06955 | 0.06955 | 0.06955 | 0.0 | 12.86 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.12 Other | | 0.0953 | | | 17.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 126 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206716 -343.53051 -343.53051 3.0456547 -554.20206 -100.42441 663.76343 -343.53051 0 206800 -343.53426 -343.53426 0.64963692 -9.7129424 23.78297 -12.121116 -343.53426 0 206900 -343.53429 -343.53429 6.49168 9.0983177 9.1277916 1.2489306 -343.53429 0 207000 -343.53429 -343.53429 -0.055250059 -0.099699497 -0.14176992 0.075719236 -343.53429 0 207100 -343.53429 -343.53429 -0.0013250641 -0.027557575 0.0056997386 0.017882644 -343.53429 0 207200 -343.53429 -343.53429 -5.4112617e-07 2.8086934e-08 -7.0475023e-07 -9.4671522e-07 -343.53429 0 207210 -343.53429 -343.53429 -9.6687141e-07 -1.0823847e-06 -5.9879516e-07 -1.2194344e-06 -343.53429 0 Loop time of 0.285386 on 1 procs for 494 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.530510611 -343.534288303 -343.534288303 Force two-norm initial, final = 1.10515 7.50653e-09 Force max component initial, final = 0.822226 2.01779e-09 Final line search alpha, max atom move = 1 2.01779e-09 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2209 | 0.2209 | 0.2209 | 0.0 | 77.40 Neigh | 0.021384 | 0.021384 | 0.021384 | 0.0 | 7.49 Comm | 0.011077 | 0.011077 | 0.011077 | 0.0 | 3.88 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.04 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.17 Other | | 0.03143 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 207210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207210 -343.39791 -343.39791 -100.40897 -835.04611 -109.93057 643.74977 -343.39791 0 207300 -343.40152 -343.40152 -16.71497 -32.79391 -17.476299 0.12529813 -343.40152 0 207400 -343.40157 -343.40157 0.097848819 1.8713207 -4.1262896 2.5485154 -343.40157 0 207500 -343.40157 -343.40157 0.92546181 1.3259703 0.47493354 0.9754816 -343.40157 0 207600 -343.40157 -343.40157 -0.034825819 -0.2614183 0.066725408 0.090215435 -343.40157 0 207700 -343.40157 -343.40157 -0.040515522 -0.079330493 -0.13366002 0.091443946 -343.40157 0 207800 -343.40157 -343.40157 -0.044369032 -0.060876591 -0.10995397 0.037723462 -343.40157 0 207900 -343.40157 -343.40157 -0.082950362 -0.11628563 -0.099373698 -0.033191756 -343.40157 0 208000 -343.40157 -343.40157 0.00074259155 0.00058716357 0.00030502495 0.0013355861 -343.40157 0 208100 -343.40157 -343.40157 2.5176095e-06 1.4656229e-05 -3.4430607e-06 -3.6603394e-06 -343.40157 0 208147 -343.40157 -343.40157 -1.2977275e-06 6.4535955e-06 -5.3130279e-06 -5.03375e-06 -343.40157 0 Loop time of 0.503514 on 1 procs for 937 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 = -343.397913368 -343.40156765 -343.40156765 Force two-norm initial, final = 1.3325 1.36473e-08 Force max component initial, final = 1.03437 7.99978e-09 Final line search alpha, max atom move = 1 7.99978e-09 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38582 | 0.38582 | 0.38582 | 0.0 | 76.62 Neigh | 0.028437 | 0.028437 | 0.028437 | 0.0 | 5.65 Comm | 0.021685 | 0.021685 | 0.021685 | 0.0 | 4.31 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.05 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.20 Other | | 0.06631 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 107 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208147 -343.26611 -343.26611 -43.086968 -748.6245 -103.37262 722.73622 -343.26611 0 208200 -343.27012 -343.27012 36.458069 29.939016 56.132789 23.302403 -343.27012 0 208300 -343.27028 -343.27028 -4.6740835 1.1702367 -10.073908 -5.1185796 -343.27028 0 208400 -343.27029 -343.27029 -2.448999 -2.4936368 -2.7917238 -2.0616365 -343.27029 0 208500 -343.27029 -343.27029 1.3394743 0.4692521 1.119198 2.4299729 -343.27029 0 208600 -343.27029 -343.27029 -0.06535127 -0.027678383 -0.094574059 -0.073801367 -343.27029 0 208700 -343.27029 -343.27029 -0.017934359 -0.0032770296 -0.0096700425 -0.040856005 -343.27029 0 208800 -343.27029 -343.27029 -0.0015173791 0.0022293532 -0.0061992136 -0.00058227677 -343.27029 0 208900 -343.27029 -343.27029 -3.726624e-06 -0.00088646359 -0.0010466541 0.0019219378 -343.27029 0 209000 -343.27029 -343.27029 8.466352e-07 -4.4315379e-07 1.6211229e-06 1.3619365e-06 -343.27029 0 209018 -343.27029 -343.27029 2.5443623e-08 -1.5096478e-07 1.2483186e-07 1.0246378e-07 -343.27029 0 Loop time of 0.543509 on 1 procs for 871 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.266107883 -343.270292959 -343.270292959 Force two-norm initial, final = 1.31842 2.83647e-10 Force max component initial, final = 0.92723 1.87111e-10 Final line search alpha, max atom move = 1 1.87111e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42208 | 0.42208 | 0.42208 | 0.0 | 77.66 Neigh | 0.028085 | 0.028085 | 0.028085 | 0.0 | 5.17 Comm | 0.02001 | 0.02001 | 0.02001 | 0.0 | 3.68 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.17 Other | | 0.07223 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209018 -343.14765 -343.14765 59.492488 -542.24852 -73.403272 794.12926 -343.14765 0 209100 -343.15218 -343.15218 9.9845613 12.62023 7.8923188 9.4411346 -343.15218 0 209200 -343.15223 -343.15223 -0.82362441 -0.11234453 -0.57866198 -1.7798667 -343.15223 0 209300 -343.15223 -343.15223 0.053382645 -0.11845171 0.32951588 -0.050916239 -343.15223 0 209400 -343.15223 -343.15223 0.001391095 -0.01670203 -0.0014346806 0.022309996 -343.15223 0 209500 -343.15223 -343.15223 0.00044038587 -0.00038083186 0.0010570451 0.00064494432 -343.15223 0 209600 -343.15223 -343.15223 0.011033154 0.022082326 0.0039633315 0.0070538046 -343.15223 0 209700 -343.15223 -343.15223 0.0010033933 0.00091358594 0.00097239666 0.0011241972 -343.15223 0 209732 -343.15223 -343.15223 0.00093473887 0.00050078829 0.00073483184 0.0015685965 -343.15223 0 Loop time of 0.786978 on 1 procs for 714 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.147650863 -343.152230536 -343.152230536 Force two-norm initial, final = 1.22327 3.57618e-06 Force max component initial, final = 0.983578 1.94208e-06 Final line search alpha, max atom move = 1 1.94208e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64228 | 0.64228 | 0.64228 | 0.0 | 81.61 Neigh | 0.052281 | 0.052281 | 0.052281 | 0.0 | 6.64 Comm | 0.016522 | 0.016522 | 0.016522 | 0.0 | 2.10 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.03 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.09 Other | | 0.07495 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 209732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209732 -343.04804 -343.04804 126.78074 -368.45345 -44.988614 793.78429 -343.04804 0 209800 -343.05227 -343.05227 16.1955 -5.8798896 -6.4710074 60.937397 -343.05227 0 209900 -343.05239 -343.05239 20.151177 17.452808 43.059334 -0.058611517 -343.05239 0 210000 -343.0524 -343.0524 -0.92574293 -0.67251108 -1.0509663 -1.0537514 -343.0524 0 210100 -343.0524 -343.0524 0.063557944 0.081098767 0.087633474 0.021941591 -343.0524 0 210200 -343.0524 -343.0524 -0.0042953371 -0.0046746083 -0.0039245651 -0.004286838 -343.0524 0 210300 -343.0524 -343.0524 5.283425e-06 -4.0041442e-06 1.9976681e-06 1.7856751e-05 -343.0524 0 210400 -343.0524 -343.0524 6.0202015e-09 2.3950587e-07 4.5777129e-07 -6.7921656e-07 -343.0524 0 210500 -343.0524 -343.0524 -1.5761256e-08 -3.9991222e-08 -3.7042167e-08 2.9749621e-08 -343.0524 0 210585 -343.0524 -343.0524 -1.724785e-09 -9.5097237e-09 1.4962553e-09 2.8391133e-09 -343.0524 0 Loop time of 0.843335 on 1 procs for 853 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.048039932 -343.052395669 -343.052395669 Force two-norm initial, final = 1.1163 1.29693e-11 Force max component initial, final = 0.983247 1.17855e-11 Final line search alpha, max atom move = 1 1.17855e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65748 | 0.65748 | 0.65748 | 0.0 | 77.96 Neigh | 0.075071 | 0.075071 | 0.075071 | 0.0 | 8.90 Comm | 0.030065 | 0.030065 | 0.030065 | 0.0 | 3.57 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.10 Other | | 0.07971 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 210585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210585 -342.96855 -342.96855 164.44521 -237.47778 -19.568144 750.38155 -342.96855 0 210600 -342.97189 -342.97189 -53.39241 -7.1170891 -56.410363 -96.649777 -342.97189 0 210700 -342.97232 -342.97232 16.181631 12.442204 29.00736 7.0953294 -342.97232 0 210800 -342.97235 -342.97235 -0.23970957 -0.11285591 -0.61779264 0.011519853 -342.97235 0 210900 -342.97235 -342.97235 0.4001602 0.5326865 0.33060776 0.33718634 -342.97235 0 211000 -342.97235 -342.97235 5.9730515e-05 -8.5377624e-05 0.0025620624 -0.0022974932 -342.97235 0 211100 -342.97235 -342.97235 0.00017504553 -0.0010604394 0.00021933619 0.0013662398 -342.97235 0 211200 -342.97235 -342.97235 -3.0005971e-06 8.0048804e-05 -3.811198e-05 -5.0938615e-05 -342.97235 0 211300 -342.97235 -342.97235 -1.6300043e-07 -1.8618863e-07 -1.5358832e-07 -1.4922435e-07 -342.97235 0 Loop time of 0.75251 on 1 procs for 715 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.968551624 -342.972354876 -342.972354876 Force two-norm initial, final = 1.00551 5.23592e-10 Force max component initial, final = 0.929639 2.30764e-10 Final line search alpha, max atom move = 1 2.30764e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57856 | 0.57856 | 0.57856 | 0.0 | 76.88 Neigh | 0.062577 | 0.062577 | 0.062577 | 0.0 | 8.32 Comm | 0.044026 | 0.044026 | 0.044026 | 0.0 | 5.85 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.03 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.11 Other | | 0.06632 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211300 -342.90909 -342.90909 174.69957 -131.77562 -2.8758163 658.75015 -342.90909 0 211400 -342.91196 -342.91196 -4.2094257 -1.0463798 -6.4843119 -5.0975855 -342.91196 0 211500 -342.912 -342.912 -4.436083 -8.5181534 10.540621 -15.330716 -342.912 0 211600 -342.91201 -342.91201 3.1289977 1.587129 4.3623498 3.4375143 -342.91201 0 211700 -342.91201 -342.91201 -0.17977884 -0.10057182 -0.1824867 -0.256278 -342.91201 0 211800 -342.91201 -342.91201 -0.02935354 -0.007517495 0.00059778752 -0.081140911 -342.91201 0 211900 -342.91201 -342.91201 0.0064748137 0.0056189498 0.0070193876 0.0067861036 -342.91201 0 212000 -342.91201 -342.91201 -5.4501616e-05 -0.00012595112 -9.5916389e-05 5.8362656e-05 -342.91201 0 212100 -342.91201 -342.91201 -2.0808209e-08 9.8077016e-08 -1.6485251e-07 4.3508619e-09 -342.91201 0 212200 -342.91201 -342.91201 -2.5355442e-09 -2.1687974e-09 -5.1819463e-09 -2.5588881e-10 -342.91201 0 212243 -342.91201 -342.91201 -3.3386762e-09 2.3520355e-09 -1.7222108e-09 -1.0645853e-08 -342.91201 0 Loop time of 0.973451 on 1 procs for 943 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.909085886 -342.912005743 -342.912005743 Force two-norm initial, final = 0.859484 1.42312e-11 Force max component initial, final = 0.816283 1.31905e-11 Final line search alpha, max atom move = 1 1.31905e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78682 | 0.78682 | 0.78682 | 0.0 | 80.83 Neigh | 0.059813 | 0.059813 | 0.059813 | 0.0 | 6.14 Comm | 0.053729 | 0.053729 | 0.053729 | 0.0 | 5.52 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.03 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.10 Other | | 0.07183 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212243 -342.86785 -342.86785 148.26589 -70.422973 2.9616783 512.25896 -342.86785 0 212300 -342.86958 -342.86958 10.147541 9.4434459 15.234854 5.7643216 -342.86958 0 212400 -342.86962 -342.86962 -0.57871477 -0.15543893 0.77239387 -2.3530992 -342.86962 0 212500 -342.86963 -342.86963 0.34060076 0.13063786 0.31985445 0.57130999 -342.86963 0 212600 -342.86963 -342.86963 -0.10959295 0.28664652 -0.86410294 0.24867756 -342.86963 0 212700 -342.86963 -342.86963 0.11153608 0.1537581 0.052580884 0.12826924 -342.86963 0 212800 -342.86963 -342.86963 -0.0046436032 6.7278256e-05 -0.0055602373 -0.0084378507 -342.86963 0 212900 -342.86963 -342.86963 -0.0025130687 -0.0030365723 -0.00074398531 -0.0037586485 -342.86963 0 212905 -342.86963 -342.86963 3.2200884e-05 -5.5158347e-06 0.0019863479 -0.0018842295 -342.86963 0 Loop time of 0.650909 on 1 procs for 662 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.867845828 -342.869628135 -342.869628135 Force two-norm initial, final = 0.662198 4.66639e-06 Force max component initial, final = 0.634891 2.46225e-06 Final line search alpha, max atom move = 1 2.46225e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50298 | 0.50298 | 0.50298 | 0.0 | 77.27 Neigh | 0.065316 | 0.065316 | 0.065316 | 0.0 | 10.03 Comm | 0.028975 | 0.028975 | 0.028975 | 0.0 | 4.45 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.09 Other | | 0.05285 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 104 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 : 212905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212905 -342.84207 -342.84207 103.93304 -37.11985 3.884437 345.03452 -342.84207 0 213000 -342.84289 -342.84289 -2.7482274 -0.89121698 -4.3546879 -2.9987774 -342.84289 0 213100 -342.8429 -342.8429 0.75809599 0.91150927 0.78763263 0.57514606 -342.8429 0 213200 -342.8429 -342.8429 1.0577463 1.7076772 0.92512058 0.5404411 -342.8429 0 213287 -342.8429 -342.8429 -0.017188935 0.021387927 -0.043826664 -0.029128066 -342.8429 0 Loop time of 0.37812 on 1 procs for 382 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.842067795 -342.842901881 -342.842901881 Force two-norm initial, final = 0.444933 7.23758e-05 Force max component initial, final = 0.427708 5.43338e-05 Final line search alpha, max atom move = 1 5.43338e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27971 | 0.27971 | 0.27971 | 0.0 | 73.97 Neigh | 0.027171 | 0.027171 | 0.027171 | 0.0 | 7.19 Comm | 0.036347 | 0.036347 | 0.036347 | 0.0 | 9.61 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.10 Other | | 0.03442 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 213287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213287 -342.82965 -342.82965 56.853377 -12.650629 3.7509204 179.45984 -342.82965 0 213300 -342.82985 -342.82985 5.1943289 38.225863 37.886617 -60.529493 -342.82985 0 213400 -342.82991 -342.82991 -0.45618593 0.3567293 -2.1290462 0.4037591 -342.82991 0 213500 -342.82991 -342.82991 1.1441982 0.40398863 1.9111232 1.1174827 -342.82991 0 213600 -342.82991 -342.82991 -0.024796457 -0.19505094 0.32392417 -0.2032626 -342.82991 0 213700 -342.82991 -342.82991 0.013884752 0.015124248 0.014031115 0.012498892 -342.82991 0 213800 -342.82991 -342.82991 0.00021178336 0.00031565653 9.9414817e-05 0.00022027872 -342.82991 0 213900 -342.82991 -342.82991 1.5475599e-05 1.4756789e-05 1.3713237e-05 1.7956772e-05 -342.82991 0 214000 -342.82991 -342.82991 6.171522e-09 -5.1198523e-08 4.3910526e-08 2.5802563e-08 -342.82991 0 214048 -342.82991 -342.82991 3.1290736e-09 -1.5541972e-08 2.3604519e-08 1.3246741e-09 -342.82991 0 Loop time of 0.728442 on 1 procs for 761 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.829646176 -342.829910586 -342.829910586 Force two-norm initial, final = 0.231999 5.26427e-11 Force max component initial, final = 0.222487 2.92656e-11 Final line search alpha, max atom move = 1 2.92656e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59364 | 0.59364 | 0.59364 | 0.0 | 81.49 Neigh | 0.015349 | 0.015349 | 0.015349 | 0.0 | 2.11 Comm | 0.014893 | 0.014893 | 0.014893 | 0.0 | 2.04 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.10 Other | | 0.1036 | | | 14.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 60 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 : 214048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214048 -342.82917 -342.82917 3.4101729 -0.4174859 0.33119105 10.316814 -342.82917 0 214100 -342.82923 -342.82923 1.0550352 1.3337045 -1.3331873 3.1645885 -342.82923 0 214200 -342.82923 -342.82923 0.052339166 -0.1091773 0.1723076 0.093887195 -342.82923 0 214300 -342.82923 -342.82923 -0.18500096 -0.21691015 -0.0013186726 -0.33677405 -342.82923 0 214400 -342.82923 -342.82923 -0.36471486 -0.53276059 -0.18565922 -0.37572476 -342.82923 0 214500 -342.82923 -342.82923 -0.0024345577 -0.013814656 0.017924741 -0.011413758 -342.82923 0 214600 -342.82923 -342.82923 0.01166197 0.0049057894 0.0026683223 0.027411798 -342.82923 0 214700 -342.82923 -342.82923 -0.00087236615 -0.00049962118 -0.00093030454 -0.0011871727 -342.82923 0 Loop time of 0.58466 on 1 procs for 652 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.829168444 -342.829231072 -342.829231072 Force two-norm initial, final = 0.0333088 2.58308e-06 Force max component initial, final = 0.0127912 1.4719e-06 Final line search alpha, max atom move = 1 1.4719e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48502 | 0.48502 | 0.48502 | 0.0 | 82.96 Neigh | 0.0052974 | 0.0052974 | 0.0052974 | 0.0 | 0.91 Comm | 0.039928 | 0.039928 | 0.039928 | 0.0 | 6.83 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.10 Other | | 0.05366 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214700 -342.84056 -342.84056 -48.863522 11.396793 -2.8677912 -155.11957 -342.84056 0 214800 -342.84077 -342.84077 2.7050023 2.694379 1.4727856 3.9478422 -342.84077 0 214900 -342.84078 -342.84078 -0.14065445 0.15802712 -0.15599906 -0.42399142 -342.84078 0 215000 -342.84078 -342.84078 0.07450092 0.2823529 0.24478757 -0.30363771 -342.84078 0 215100 -342.84078 -342.84078 -0.0045833986 -0.020368815 -0.0058308772 0.012449497 -342.84078 0 215200 -342.84078 -342.84078 -0.017990687 -0.027541153 -0.018711779 -0.0077191277 -342.84078 0 215300 -342.84078 -342.84078 -0.013398656 -0.018836239 -0.013919322 -0.0074404061 -342.84078 0 215400 -342.84078 -342.84078 -0.0043018428 -0.0060497646 -0.0044597693 -0.0023959945 -342.84078 0 215423 -342.84078 -342.84078 -4.2772328e-05 -0.0003371927 -0.00030692729 0.000515803 -342.84078 0 Loop time of 0.719822 on 1 procs for 723 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.840559755 -342.840775722 -342.840775722 Force two-norm initial, final = 0.200855 1.11099e-06 Force max component initial, final = 0.192324 6.3952e-07 Final line search alpha, max atom move = 1 6.3952e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54169 | 0.54169 | 0.54169 | 0.0 | 75.25 Neigh | 0.027128 | 0.027128 | 0.027128 | 0.0 | 3.77 Comm | 0.025828 | 0.025828 | 0.025828 | 0.0 | 3.59 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.11 Other | | 0.1242 | | | 17.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 215423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215423 -342.86514 -342.86514 -92.772683 34.286777 -2.4208218 -310.184 -342.86514 0 215500 -342.86584 -342.86584 14.160839 17.918502 16.9649 7.5991158 -342.86584 0 215600 -342.86585 -342.86585 3.4921719 6.5041198 3.2499924 0.72240361 -342.86585 0 215700 -342.86586 -342.86586 0.3861653 0.28925992 0.45282574 0.41641023 -342.86586 0 215800 -342.86586 -342.86586 -0.026236474 -0.0065827766 -0.022361326 -0.049765318 -342.86586 0 215900 -342.86586 -342.86586 -3.9945594e-06 -3.139118e-05 -6.1866259e-05 8.1273761e-05 -342.86586 0 215924 -342.86586 -342.86586 -1.3218009e-06 4.5964644e-07 -3.1286269e-06 -1.2964222e-06 -342.86586 0 Loop time of 0.574077 on 1 procs for 501 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.865135787 -342.865856425 -342.865856425 Force two-norm initial, final = 0.400001 6.10977e-09 Force max component initial, final = 0.384557 3.87838e-09 Final line search alpha, max atom move = 1 3.87838e-09 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39665 | 0.39665 | 0.39665 | 0.0 | 69.09 Neigh | 0.036194 | 0.036194 | 0.036194 | 0.0 | 6.30 Comm | 0.04344 | 0.04344 | 0.04344 | 0.0 | 7.57 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.08 Other | | 0.0972 | | | 16.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 215924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215924 -342.90479 -342.90479 -131.45709 66.098424 -0.58016282 -459.88953 -342.90479 0 216000 -342.90631 -342.90631 -8.0742147 24.706812 -28.288007 -20.64145 -342.90631 0 216100 -342.90635 -342.90635 0.78862261 0.75171147 1.2328583 0.3812981 -342.90635 0 216200 -342.90636 -342.90636 0.36100993 0.66791247 -0.3243095 0.73942681 -342.90636 0 216300 -342.90636 -342.90636 -0.026761878 0.13647106 0.053136105 -0.2698928 -342.90636 0 216400 -342.90636 -342.90636 0.088450448 0.15054591 0.11162468 0.0031807607 -342.90636 0 216500 -342.90636 -342.90636 -0.059471452 -0.075484745 0.01693815 -0.11986776 -342.90636 0 216600 -342.90636 -342.90636 -0.033492053 -0.083620894 -0.010918228 -0.0059370375 -342.90636 0 216700 -342.90636 -342.90636 0.0025828273 0.0025380714 0.0023224396 0.002887971 -342.90636 0 216800 -342.90636 -342.90636 9.826744e-06 1.2039784e-05 6.7699423e-06 1.0670506e-05 -342.90636 0 216900 -342.90636 -342.90636 4.0631069e-09 1.2903772e-10 2.5770307e-08 -1.3710024e-08 -342.90636 0 216924 -342.90636 -342.90636 -1.870775e-08 -4.5186785e-08 -1.4277376e-08 3.3409114e-09 -342.90636 0 Loop time of 1.10203 on 1 procs for 1000 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.904790911 -342.906359266 -342.906359266 Force two-norm initial, final = 0.594694 5.97755e-11 Force max component initial, final = 0.570092 5.60018e-11 Final line search alpha, max atom move = 1 5.60018e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83127 | 0.83127 | 0.83127 | 0.0 | 75.43 Neigh | 0.13181 | 0.13181 | 0.13181 | 0.0 | 11.96 Comm | 0.018812 | 0.018812 | 0.018812 | 0.0 | 1.71 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.08 Other | | 0.119 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 216924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216924 -342.96195 -342.96195 -154.41836 122.79587 5.016731 -591.06768 -342.96195 0 217000 -342.9645 -342.9645 -16.957338 -1.1986325 -11.762964 -37.910416 -342.9645 0 217100 -342.96456 -342.96456 -5.5023091 -15.47645 -1.5861499 0.55567215 -342.96456 0 217200 -342.96457 -342.96457 2.6121265 3.5975701 1.373435 2.8653744 -342.96457 0 217300 -342.96457 -342.96457 -0.036229604 -0.042703556 -0.035267258 -0.030717998 -342.96457 0 217400 -342.96457 -342.96457 -0.0034980853 -0.002285305 -0.0026299018 -0.0055790489 -342.96457 0 217500 -342.96457 -342.96457 0.0015127615 0.0012419452 0.0017898886 0.0015064506 -342.96457 0 217600 -342.96457 -342.96457 -6.7927066e-06 -2.1648583e-05 -9.498655e-06 1.0769118e-05 -342.96457 0 217700 -342.96457 -342.96457 -4.7979555e-08 -8.4511395e-08 -1.4384796e-08 -4.5042474e-08 -342.96457 0 217796 -342.96457 -342.96457 -2.6188426e-10 -5.0494438e-09 4.6525181e-10 3.7985392e-09 -342.96457 0 Loop time of 0.843283 on 1 procs for 872 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.961948033 -342.964570852 -342.964570852 Force two-norm initial, final = 0.771929 8.91443e-12 Force max component initial, final = 0.732582 6.25638e-12 Final line search alpha, max atom move = 1 6.25638e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66436 | 0.66436 | 0.66436 | 0.0 | 78.78 Neigh | 0.070594 | 0.070594 | 0.070594 | 0.0 | 8.37 Comm | 0.017294 | 0.017294 | 0.017294 | 0.0 | 2.05 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.09 Other | | 0.09009 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 217796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217796 -343.0389 -343.0389 -143.01062 223.17641 20.441002 -672.64928 -343.0389 0 217800 -343.03959 -343.03959 377.29243 343.75393 566.6254 221.49797 -343.03959 0 217900 -343.04229 -343.04229 -32.564929 -35.146713 -37.509388 -25.038687 -343.04229 0 218000 -343.04235 -343.04235 14.82182 15.922138 20.034612 8.50871 -343.04235 0 218100 -343.04236 -343.04236 0.66814347 0.80228962 0.9710469 0.23109389 -343.04236 0 218200 -343.04236 -343.04236 0.073106034 0.10598813 0.11850771 -0.0051777382 -343.04236 0 218300 -343.04236 -343.04236 0.011157357 0.034277858 -0.00070975387 -9.6034325e-05 -343.04236 0 218400 -343.04236 -343.04236 0.060708721 0.086547413 0.012095072 0.083483678 -343.04236 0 218432 -343.04236 -343.04236 0.00066496117 -0.011804072 -0.0052620695 0.019061025 -343.04236 0 Loop time of 0.437041 on 1 procs for 636 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.038903299 -343.042362099 -343.042362099 Force two-norm initial, final = 0.904799 3.28085e-05 Force max component initial, final = 0.833525 2.36233e-05 Final line search alpha, max atom move = 1 2.36233e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34479 | 0.34479 | 0.34479 | 0.0 | 78.89 Neigh | 0.029282 | 0.029282 | 0.029282 | 0.0 | 6.70 Comm | 0.013507 | 0.013507 | 0.013507 | 0.0 | 3.09 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.13 Other | | 0.04876 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 122 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 : 218432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218432 -343.13609 -343.13609 -103.94737 351.32635 44.597917 -707.76637 -343.13609 0 218500 -343.13991 -343.13991 3.9229136 -0.9614956 0.68473506 12.045501 -343.13991 0 218600 -343.14005 -343.14005 -0.084360774 8.9207193 -12.79396 3.6201584 -343.14005 0 218700 -343.14005 -343.14005 -0.1562219 -0.33718206 -0.16979703 0.038313377 -343.14005 0 218800 -343.14005 -343.14005 0.097853102 0.098888619 0.09505443 0.099616256 -343.14005 0 218900 -343.14005 -343.14005 -0.011610953 0.03125938 -0.057328447 -0.0087637926 -343.14005 0 219000 -343.14005 -343.14005 -0.021551874 0.10570838 0.019512922 -0.18987693 -343.14005 0 219100 -343.14005 -343.14005 0.0060446971 0.054472803 0.014497088 -0.0508358 -343.14005 0 219200 -343.14005 -343.14005 0.048745939 0.039055418 0.052903957 0.054278441 -343.14005 0 219300 -343.14005 -343.14005 0.0005339609 0.00087103974 -0.0018976785 0.0026285215 -343.14005 0 219400 -343.14005 -343.14005 2.5350946e-06 -5.5677378e-07 -1.7174182e-05 2.533624e-05 -343.14005 0 219500 -343.14005 -343.14005 -1.7104003e-06 -1.8358237e-06 -1.7987366e-06 -1.4966405e-06 -343.14005 0 219600 -343.14005 -343.14005 -1.0717499e-08 -1.3983835e-08 -9.6702677e-09 -8.4983941e-09 -343.14005 0 219606 -343.14005 -343.14005 -3.0906783e-08 -6.0784484e-08 2.9047271e-08 -6.0983136e-08 -343.14005 0 Loop time of 1.58401 on 1 procs for 1174 steps with 116 atoms 34.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.136085155 -343.140047824 -343.140047824 Force two-norm initial, final = 1.00695 1.13186e-10 Force max component initial, final = 0.876862 7.55709e-11 Final line search alpha, max atom move = 1 7.55709e-11 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1199 | 1.1199 | 1.1199 | 0.0 | 70.70 Neigh | 0.084944 | 0.084944 | 0.084944 | 0.0 | 5.36 Comm | 0.075467 | 0.075467 | 0.075467 | 0.0 | 4.76 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.01632 | 0.01632 | 0.01632 | 0.0 | 1.03 Other | | 0.2872 | | | 18.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 141 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 : 219606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219606 -343.25208 -343.25208 -42.415366 509.06702 72.295485 -708.60861 -343.25208 0 219700 -343.2562 -343.2562 31.6646 61.897832 26.843938 6.2520302 -343.2562 0 219800 -343.25628 -343.25628 0.078268685 0.23113598 -0.08446217 0.088132244 -343.25628 0 219900 -343.25628 -343.25628 0.078608062 0.022790835 0.0077422649 0.20529109 -343.25628 0 220000 -343.25628 -343.25628 -0.0042440116 -0.27332792 0.22515874 0.035437151 -343.25628 0 220100 -343.25628 -343.25628 0.0048697922 0.007140208 0.0029433471 0.0045258217 -343.25628 0 220141 -343.25628 -343.25628 -0.0027067388 -0.0048643896 -0.0068138813 0.0035580544 -343.25628 0 Loop time of 0.807576 on 1 procs for 535 steps with 116 atoms 33.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.252084427 -343.256283526 -343.256283526 Force two-norm initial, final = 1.10894 1.28439e-05 Force max component initial, final = 0.877755 8.4405e-06 Final line search alpha, max atom move = 1 8.4405e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61145 | 0.61145 | 0.61145 | 0.0 | 75.71 Neigh | 0.058758 | 0.058758 | 0.058758 | 0.0 | 7.28 Comm | 0.032212 | 0.032212 | 0.032212 | 0.0 | 3.99 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.028878 | 0.028878 | 0.028878 | 0.0 | 3.58 Other | | 0.0761 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 129 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 : 220141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220141 -343.38273 -343.38273 42.418008 698.46576 96.954547 -668.16629 -343.38273 0 220200 -343.38658 -343.38658 -3.9797335 0.10621322 -6.7062998 -5.339114 -343.38658 0 220300 -343.38672 -343.38672 -10.687857 -13.237017 -9.7996306 -9.0269226 -343.38672 0 220400 -343.38673 -343.38673 -0.27942554 -0.15959088 -0.41276113 -0.26592461 -343.38673 0 220500 -343.38673 -343.38673 0.0027347775 0.0028315058 0.00061680324 0.0047560235 -343.38673 0 220600 -343.38673 -343.38673 0.00044431471 0.0044545315 -0.0016860586 -0.0014355288 -343.38673 0 220700 -343.38673 -343.38673 7.781828e-06 3.7570611e-06 -0.00010189927 0.00012148769 -343.38673 0 220791 -343.38673 -343.38673 -1.2454076e-07 2.4691484e-06 -9.3787674e-07 -1.904894e-06 -343.38673 0 Loop time of 0.864501 on 1 procs for 650 steps with 116 atoms 37.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.382728395 -343.386729864 -343.386729864 Force two-norm initial, final = 1.22327 4.7133e-09 Force max component initial, final = 0.865096 3.05608e-09 Final line search alpha, max atom move = 1 3.05608e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66317 | 0.66317 | 0.66317 | 0.0 | 76.71 Neigh | 0.11555 | 0.11555 | 0.11555 | 0.0 | 13.37 Comm | 0.014421 | 0.014421 | 0.014421 | 0.0 | 1.67 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.08 Other | | 0.07049 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 220791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220791 -343.51695 -343.51695 84.951695 786.09445 96.246628 -627.486 -343.51695 0 220800 -343.51992 -343.51992 32.758384 7.1461083 13.797589 77.331454 -343.51992 0 220900 -343.52064 -343.52064 -3.831358 -17.672336 -0.01125531 6.1895179 -343.52064 0 221000 -343.52068 -343.52068 -0.0014334855 0.038305569 0.023926844 -0.06653287 -343.52068 0 221100 -343.52068 -343.52068 -0.14712929 0.11004559 -0.55524586 0.0038124012 -343.52068 0 221200 -343.52068 -343.52068 -0.028661016 -0.045077844 -0.0041111325 -0.036794072 -343.52068 0 221300 -343.52068 -343.52068 -0.0010985362 -0.0014949262 -0.0051901641 0.0033894818 -343.52068 0 221344 -343.52068 -343.52068 -0.002174902 -0.0041542944 0.0051499487 -0.0075203604 -343.52068 0 Loop time of 0.545974 on 1 procs for 553 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.516951993 -343.520678001 -343.520678001 Force two-norm initial, final = 1.26883 1.28054e-05 Force max component initial, final = 0.973624 9.32009e-06 Final line search alpha, max atom move = 1 9.32009e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40504 | 0.40504 | 0.40504 | 0.0 | 74.19 Neigh | 0.066612 | 0.066612 | 0.066612 | 0.0 | 12.20 Comm | 0.01613 | 0.01613 | 0.01613 | 0.0 | 2.95 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.10 Other | | 0.05751 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 221344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221344 -343.63892 -343.63892 11.255526 590.40456 83.579234 -640.21721 -343.63892 0 221400 -343.64271 -343.64271 -5.0096645 1.3814369 -15.751248 -0.65918237 -343.64271 0 221500 -343.64283 -343.64283 1.0714246 0.05980975 0.065100811 3.0893633 -343.64283 0 221600 -343.64284 -343.64284 0.32926351 0.24896278 0.32645907 0.41236867 -343.64284 0 221700 -343.64284 -343.64284 0.83988143 1.1283663 0.85564708 0.53563089 -343.64284 0 221800 -343.64284 -343.64284 -0.041426988 -0.049015524 -0.04557293 -0.029692509 -343.64284 0 221880 -343.64284 -343.64284 0.00070479989 0.012884285 0.0041279562 -0.014897842 -343.64284 0 Loop time of 0.729587 on 1 procs for 536 steps with 116 atoms 36.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.638915451 -343.642839568 -343.642839568 Force two-norm initial, final = 1.10509 2.52092e-05 Force max component initial, final = 0.793003 1.8463e-05 Final line search alpha, max atom move = 1 1.8463e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60825 | 0.60825 | 0.60825 | 0.0 | 83.37 Neigh | 0.068386 | 0.068386 | 0.068386 | 0.0 | 9.37 Comm | 0.011713 | 0.011713 | 0.011713 | 0.0 | 1.61 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.07 Other | | 0.04061 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221880 -343.7433 -343.7433 -191.32881 62.380463 101.60758 -737.97446 -343.7433 0 221900 -343.74816 -343.74816 5.6754994 -7.9835719 72.086505 -47.076435 -343.74816 0 222000 -343.74865 -343.74865 -1.6442309 -1.8275167 -4.4400474 1.3348714 -343.74865 0 222100 -343.74866 -343.74866 0.097535296 0.36130996 -0.61910978 0.5504057 -343.74866 0 222200 -343.74867 -343.74867 0.20250752 0.31395111 -0.17621796 0.4697894 -343.74867 0 222300 -343.74867 -343.74867 -0.00540021 0.0047219451 0.076460978 -0.097383554 -343.74867 0 222400 -343.74867 -343.74867 -0.00068075635 0.0012586352 0.00017267788 -0.0034735821 -343.74867 0 222500 -343.74867 -343.74867 -8.5896133e-05 -0.00060471361 0.00067248956 -0.00032546435 -343.74867 0 222529 -343.74867 -343.74867 -5.7084879e-05 -0.00014769234 -6.6396029e-05 4.2833732e-05 -343.74867 0 Loop time of 0.464426 on 1 procs for 649 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.74330169 -343.748666629 -343.748666629 Force two-norm initial, final = 0.960719 2.0826e-07 Force max component initial, final = 0.9141 1.82869e-07 Final line search alpha, max atom move = 1 1.82869e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3701 | 0.3701 | 0.3701 | 0.0 | 79.69 Neigh | 0.047187 | 0.047187 | 0.047187 | 0.0 | 10.16 Comm | 0.012381 | 0.012381 | 0.012381 | 0.0 | 2.67 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.12 Other | | 0.03406 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2614 ave 2614 max 2614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 222529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222529 -343.83645 -343.83645 -409.46633 -525.35586 142.3819 -845.42504 -343.83645 0 222600 -343.84331 -343.84331 57.361496 7.3140653 103.92165 60.848774 -343.84331 0 222700 -343.84352 -343.84352 1.0723403 2.31859 -0.12958556 1.0280165 -343.84352 0 222800 -343.84354 -343.84354 -0.28013813 -0.094787087 -0.2903244 -0.45530291 -343.84354 0 222900 -343.84354 -343.84354 0.44990407 0.38544968 0.67393537 0.29032718 -343.84354 0 223000 -343.84354 -343.84354 -0.0059591136 -0.007809023 -0.0072305686 -0.0028377492 -343.84354 0 223100 -343.84354 -343.84354 3.3086556e-07 2.36761e-06 -1.4606882e-06 8.5674857e-08 -343.84354 0 223125 -343.84354 -343.84354 -9.3609956e-06 -1.1949138e-05 2.5520919e-05 -4.1654768e-05 -343.84354 0 Loop time of 0.612808 on 1 procs for 596 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.836447172 -343.843541266 -343.843541266 Force two-norm initial, final = 1.27945 6.25881e-08 Force max component initial, final = 1.047 5.15891e-08 Final line search alpha, max atom move = 1 5.15891e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50621 | 0.50621 | 0.50621 | 0.0 | 82.60 Neigh | 0.030427 | 0.030427 | 0.030427 | 0.0 | 4.97 Comm | 0.012972 | 0.012972 | 0.012972 | 0.0 | 2.12 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.09 Other | | 0.06247 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223125 -343.91755 -343.91755 -488.89968 -831.00227 186.13632 -821.83311 -343.91755 0 223200 -343.92432 -343.92432 -3.5168461 -5.0912713 6.9314112 -12.390678 -343.92432 0 223300 -343.92446 -343.92446 0.51869703 1.5827002 5.1815198 -5.2081289 -343.92446 0 223400 -343.92447 -343.92447 0.27348395 -1.1187495 0.45786896 1.4813324 -343.92447 0 223500 -343.92447 -343.92447 0.12650455 0.029868308 0.21922115 0.1304242 -343.92447 0 223600 -343.92447 -343.92447 -9.9410129e-05 -0.002180891 -7.7455495e-05 0.0019601161 -343.92447 0 223606 -343.92447 -343.92447 0.00019299583 -0.0010396749 9.9743606e-05 0.0015189188 -343.92447 0 Loop time of 0.728759 on 1 procs for 481 steps with 116 atoms 32.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.917553385 -343.92446788 -343.92446788 Force two-norm initial, final = 1.49304 2.32915e-06 Force max component initial, final = 1.02875 1.88026e-06 Final line search alpha, max atom move = 1 1.88026e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45102 | 0.45102 | 0.45102 | 0.0 | 61.89 Neigh | 0.1178 | 0.1178 | 0.1178 | 0.0 | 16.16 Comm | 0.08023 | 0.08023 | 0.08023 | 0.0 | 11.01 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.018018 | 0.018018 | 0.018018 | 0.0 | 2.47 Other | | 0.06159 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223606 -343.97473 -343.97473 -368.68082 -800.01314 259.42908 -565.4584 -343.97473 0 223700 -343.97856 -343.97856 -0.47416791 -2.4386873 1.768852 -0.75266842 -343.97856 0 223800 -343.97863 -343.97863 0.70895609 0.80283494 0.90901104 0.41502228 -343.97863 0 223900 -343.97864 -343.97864 -0.39565496 0.32851936 -1.9746345 0.45915026 -343.97864 0 224000 -343.97864 -343.97864 0.030783654 -0.016649912 -0.18506328 0.29406415 -343.97864 0 224100 -343.97864 -343.97864 0.13288496 0.1455947 0.14434964 0.10871054 -343.97864 0 224200 -343.97864 -343.97864 -0.095410875 -0.14606293 -0.12255852 -0.017611168 -343.97864 0 224300 -343.97864 -343.97864 -0.0085657632 0.040821051 0.048408063 -0.1149264 -343.97864 0 224400 -343.97864 -343.97864 0.0010913995 -0.0015415003 0.0012617919 0.003553907 -343.97864 0 224500 -343.97864 -343.97864 0.00088548761 0.0004537368 0.0010029854 0.0011997407 -343.97864 0 224600 -343.97864 -343.97864 0.00037332538 0.0016698302 -0.00055245895 2.604875e-06 -343.97864 0 224615 -343.97864 -343.97864 -0.0002564519 -0.00013660332 -0.00042887341 -0.00020387896 -343.97864 0 Loop time of 1.31039 on 1 procs for 1009 steps with 116 atoms 38.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.97473358 -343.978640773 -343.978640773 Force two-norm initial, final = 1.2716 1.35253e-06 Force max component initial, final = 0.989982 5.30243e-07 Final line search alpha, max atom move = 1 5.30243e-07 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0292 | 1.0292 | 1.0292 | 0.0 | 78.54 Neigh | 0.080376 | 0.080376 | 0.080376 | 0.0 | 6.13 Comm | 0.04609 | 0.04609 | 0.04609 | 0.0 | 3.52 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.09 Other | | 0.1534 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224615 -343.9983 -343.9983 -93.72018 -534.23818 365.79942 -112.72178 -343.9983 0 224700 -343.99954 -343.99954 -0.90066073 0.2676872 0.20189027 -3.1715597 -343.99954 0 224800 -343.99956 -343.99956 -1.4687796 -1.5686096 -0.33585741 -2.501872 -343.99956 0 224900 -343.99957 -343.99957 -1.3877082 -2.3475379 -2.7823959 0.96680908 -343.99957 0 225000 -343.99957 -343.99957 -0.027386708 -0.05941035 0.089154495 -0.11190427 -343.99957 0 225100 -343.99957 -343.99957 -7.4198681e-05 8.924589e-05 0.00042780697 -0.0007396489 -343.99957 0 225200 -343.99957 -343.99957 -3.4779165e-05 -0.00013862517 0.0003416147 -0.00030732703 -343.99957 0 225300 -343.99957 -343.99957 -1.8480956e-07 -3.3456322e-07 -2.1131489e-07 -8.5505685e-09 -343.99957 0 225400 -343.99957 -343.99957 -1.2702323e-08 -2.0541889e-08 -1.3602135e-08 -3.9629459e-09 -343.99957 0 225412 -343.99957 -343.99957 1.3804755e-08 3.9337083e-08 1.4558026e-09 6.2137834e-10 -343.99957 0 Loop time of 1.022 on 1 procs for 797 steps with 116 atoms 38.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.998295577 -343.999568354 -343.999568354 Force two-norm initial, final = 0.821127 4.91635e-11 Force max component initial, final = 0.660902 4.86893e-11 Final line search alpha, max atom move = 1 4.86893e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66465 | 0.66465 | 0.66465 | 0.0 | 65.03 Neigh | 0.091317 | 0.091317 | 0.091317 | 0.0 | 8.94 Comm | 0.082102 | 0.082102 | 0.082102 | 0.0 | 8.03 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.08 Other | | 0.1829 | | | 17.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 225412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225412 -343.98888 -343.98888 173.55693 -242.04999 463.8125 298.90827 -343.98888 0 225500 -343.99015 -343.99015 1.1209456 -5.1256111 7.7988818 0.68956615 -343.99015 0 225600 -343.99016 -343.99016 -1.6451716 -0.61061857 -1.5241099 -2.8007864 -343.99016 0 225700 -343.99016 -343.99016 -0.33793958 0.43286301 -0.040619753 -1.406062 -343.99016 0 225800 -343.99016 -343.99016 0.092259934 0.10068181 0.080119744 0.095978243 -343.99016 0 225900 -343.99016 -343.99016 0.036292265 0.046669705 -0.0243599 0.086566989 -343.99016 0 226000 -343.99016 -343.99016 0.032067987 0.014622868 0.061939989 0.019641103 -343.99016 0 226100 -343.99016 -343.99016 0.0086589723 -0.0045454806 -0.00049335723 0.031015755 -343.99016 0 226200 -343.99016 -343.99016 0.0030974058 0.0036041593 0.0046617531 0.001026305 -343.99016 0 226300 -343.99016 -343.99016 5.1477977e-06 2.7861952e-05 -1.3037783e-05 6.1922401e-07 -343.99016 0 226400 -343.99016 -343.99016 3.1288236e-05 4.7522848e-05 1.4485328e-05 3.1856531e-05 -343.99016 0 226500 -343.99016 -343.99016 -4.0607835e-08 -2.6865746e-07 -2.1553014e-07 3.623641e-07 -343.99016 0 226600 -343.99016 -343.99016 8.4708575e-10 -3.1744844e-09 1.1239356e-09 4.591806e-09 -343.99016 0 226629 -343.99016 -343.99016 -2.2857714e-09 9.4973391e-10 2.776835e-09 -1.0583883e-08 -343.99016 0 Loop time of 1.58233 on 1 procs for 1217 steps with 116 atoms 37.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.988876268 -343.99015641 -343.99015641 Force two-norm initial, final = 0.756742 1.41839e-11 Force max component initial, final = 0.573739 1.30924e-11 Final line search alpha, max atom move = 1 1.30924e-11 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2945 | 1.2945 | 1.2945 | 0.0 | 81.81 Neigh | 0.089341 | 0.089341 | 0.089341 | 0.0 | 5.65 Comm | 0.032865 | 0.032865 | 0.032865 | 0.0 | 2.08 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.02 Modify | 0.0012636 | 0.0012636 | 0.0012636 | 0.0 | 0.08 Other | | 0.164 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 226629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226629 -343.94093 -343.94093 332.0408 138.5103 334.55602 523.05606 -343.94093 0 226700 -343.94313 -343.94313 2.3060018 4.934594 0.77385471 1.2095568 -343.94313 0 226800 -343.94317 -343.94317 -0.69072077 -1.879579 0.53717731 -0.72976061 -343.94317 0 226900 -343.94317 -343.94317 0.058363259 -0.46442614 -0.63703359 1.2765495 -343.94317 0 227000 -343.94317 -343.94317 0.12220583 -0.073171925 0.051498477 0.38829093 -343.94317 0 227100 -343.94317 -343.94317 -0.000248865 0.016376104 -0.0098167142 -0.0073059846 -343.94317 0 227200 -343.94317 -343.94317 -4.1533192e-05 -2.3433691e-05 -6.5831399e-05 -3.5334485e-05 -343.94317 0 227288 -343.94317 -343.94317 -2.2471771e-07 -6.6631754e-08 -4.3317521e-07 -1.7434618e-07 -343.94317 0 Loop time of 0.823888 on 1 procs for 659 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.94093075 -343.943166962 -343.943166962 Force two-norm initial, final = 0.80829 6.37787e-10 Force max component initial, final = 0.647113 5.35973e-10 Final line search alpha, max atom move = 1 5.35973e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6039 | 0.6039 | 0.6039 | 0.0 | 73.30 Neigh | 0.099846 | 0.099846 | 0.099846 | 0.0 | 12.12 Comm | 0.014299 | 0.014299 | 0.014299 | 0.0 | 1.74 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.08 Other | | 0.105 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 227288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227288 -343.90234 -343.90234 359.76524 -46.729087 544.92085 581.10395 -343.90234 0 227300 -343.90485 -343.90485 212.36747 173.89753 182.42578 280.77909 -343.90485 0 227400 -343.90533 -343.90533 5.3214259 -3.1996875 10.991492 8.1724728 -343.90533 0 227500 -343.90534 -343.90534 -0.60326322 0.65980168 -1.1233723 -1.346219 -343.90534 0 227600 -343.90534 -343.90534 -0.48467219 0.15820047 -0.53633825 -1.0758788 -343.90534 0 227700 -343.90534 -343.90534 -0.0010632125 -0.0007974141 -0.0014905038 -0.00090171958 -343.90534 0 227800 -343.90534 -343.90534 2.0791173e-05 2.4005597e-05 1.944151e-05 1.8926412e-05 -343.90534 0 227900 -343.90534 -343.90534 1.1214281e-07 2.4038809e-07 -1.2548053e-08 1.0858839e-07 -343.90534 0 228000 -343.90534 -343.90534 -6.2401478e-09 -3.9589535e-09 -7.6634561e-09 -7.098034e-09 -343.90534 0 228023 -343.90534 -343.90534 -2.5209158e-09 -5.0981566e-09 -5.0844465e-10 -1.9561461e-09 -343.90534 0 Loop time of 1.05588 on 1 procs for 735 steps with 116 atoms 33.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.902341777 -343.905343155 -343.905343155 Force two-norm initial, final = 1.0105 8.11488e-12 Force max component initial, final = 0.719109 6.31271e-12 Final line search alpha, max atom move = 1 6.31271e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86559 | 0.86559 | 0.86559 | 0.0 | 81.98 Neigh | 0.088518 | 0.088518 | 0.088518 | 0.0 | 8.38 Comm | 0.054734 | 0.054734 | 0.054734 | 0.0 | 5.18 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.07 Other | | 0.04605 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 108 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228023 -343.84866 -343.84866 398.55463 0.68054325 552.00751 642.97584 -343.84866 0 228100 -343.85209 -343.85209 11.608471 16.046145 18.663638 0.11563074 -343.85209 0 228200 -343.85215 -343.85215 -1.3566517 -1.3969544 1.0172774 -3.6902781 -343.85215 0 228300 -343.85215 -343.85215 -0.41537167 -0.84123139 0.032457312 -0.43734094 -343.85215 0 228400 -343.85215 -343.85215 -0.026546589 0.013829964 -0.0031231891 -0.090346543 -343.85215 0 228500 -343.85215 -343.85215 -0.14385871 -0.061071118 0.03492656 -0.40543158 -343.85215 0 228562 -343.85215 -343.85215 0.089365899 0.11629088 0.087051461 0.064755357 -343.85215 0 Loop time of 0.560195 on 1 procs for 539 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.84866486 -343.852153686 -343.852153686 Force two-norm initial, final = 1.07396 0.000201845 Force max component initial, final = 0.795899 0.000144033 Final line search alpha, max atom move = 1 0.000144033 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42544 | 0.42544 | 0.42544 | 0.0 | 75.94 Neigh | 0.04414 | 0.04414 | 0.04414 | 0.0 | 7.88 Comm | 0.010648 | 0.010648 | 0.010648 | 0.0 | 1.90 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.016563 | 0.016563 | 0.016563 | 0.0 | 2.96 Other | | 0.06333 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228562 -343.78783 -343.78783 322.87054 -91.279407 481.67805 578.21298 -343.78783 0 228600 -343.79057 -343.79057 -2.1913872 -9.0368551 -64.258928 66.721622 -343.79057 0 228700 -343.79072 -343.79072 -0.15590518 -1.4118843 -1.3301421 2.2743109 -343.79072 0 228800 -343.79073 -343.79073 -0.035013969 0.018406224 -0.029843257 -0.093604875 -343.79073 0 228900 -343.79073 -343.79073 0.30656237 0.27370005 -0.060944739 0.7069318 -343.79073 0 229000 -343.79073 -343.79073 0.0084948174 0.01006305 0.0064486864 0.0089727157 -343.79073 0 229034 -343.79073 -343.79073 -0.0019968773 0.0088062403 -0.015026344 0.00022947144 -343.79073 0 Loop time of 0.488346 on 1 procs for 472 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.78782905 -343.790727169 -343.790727169 Force two-norm initial, final = 0.960999 2.1618e-05 Force max component initial, final = 0.715965 1.86054e-05 Final line search alpha, max atom move = 1 1.86054e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37292 | 0.37292 | 0.37292 | 0.0 | 76.36 Neigh | 0.040615 | 0.040615 | 0.040615 | 0.0 | 8.32 Comm | 0.026652 | 0.026652 | 0.026652 | 0.0 | 5.46 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.09 Other | | 0.04759 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 229034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229034 -343.72839 -343.72839 166.02375 -236.54613 314.97069 419.64669 -343.72839 0 229100 -343.72999 -343.72999 19.728881 -7.3277492 17.315438 49.198953 -343.72999 0 229200 -343.73004 -343.73004 1.3274911 3.6426676 -4.1891334 4.5289389 -343.73004 0 229300 -343.73005 -343.73005 -0.32726693 -0.49940926 -0.27433052 -0.20806101 -343.73005 0 229400 -343.73005 -343.73005 -0.12779442 -0.19661416 -0.038987499 -0.1477816 -343.73005 0 229500 -343.73005 -343.73005 -0.0096325376 -0.0083878256 -0.011167509 -0.0093422784 -343.73005 0 229600 -343.73005 -343.73005 -9.3925539e-06 -9.323755e-06 -1.5349553e-05 -3.5043532e-06 -343.73005 0 229665 -343.73005 -343.73005 8.5165269e-06 6.0127465e-06 8.376306e-06 1.1160528e-05 -343.73005 0 Loop time of 0.631573 on 1 procs for 631 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.728392407 -343.73004766 -343.73004766 Force two-norm initial, final = 0.72874 2.11561e-08 Force max component initial, final = 0.519768 1.38225e-08 Final line search alpha, max atom move = 1 1.38225e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50266 | 0.50266 | 0.50266 | 0.0 | 79.59 Neigh | 0.055694 | 0.055694 | 0.055694 | 0.0 | 8.82 Comm | 0.012924 | 0.012924 | 0.012924 | 0.0 | 2.05 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.10 Other | | 0.05954 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229665 -343.67779 -343.67779 19.471146 -321.49912 125.60871 254.30385 -343.67779 0 229700 -343.67842 -343.67842 4.9371604 0.93503909 2.2540058 11.622436 -343.67842 0 229800 -343.67845 -343.67845 -1.0940323 -0.48807874 -0.98246365 -1.8115546 -343.67845 0 229900 -343.67845 -343.67845 -0.98292876 -0.98617877 -1.0600003 -0.90260718 -343.67845 0 230000 -343.67845 -343.67845 0.46979715 0.048481096 0.57790038 0.78300996 -343.67845 0 230100 -343.67845 -343.67845 -0.10389825 -0.22562506 -0.24802007 0.16195039 -343.67845 0 230200 -343.67845 -343.67845 0.01347358 0.012265386 0.014012424 0.014142929 -343.67845 0 230300 -343.67845 -343.67845 -0.0090402867 -0.0026906093 -0.0089502783 -0.015479972 -343.67845 0 230400 -343.67845 -343.67845 7.3248786e-07 9.9383905e-05 -0.0001040741 6.8876629e-06 -343.67845 0 230478 -343.67845 -343.67845 8.1335211e-08 -1.4604726e-06 1.7725948e-06 -6.8116549e-08 -343.67845 0 Loop time of 1.07533 on 1 procs for 813 steps with 116 atoms 37.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.677791861 -343.678453856 -343.678453856 Force two-norm initial, final = 0.538983 2.95842e-09 Force max component initial, final = 0.398266 2.19557e-09 Final line search alpha, max atom move = 1 2.19557e-09 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8711 | 0.8711 | 0.8711 | 0.0 | 81.01 Neigh | 0.095106 | 0.095106 | 0.095106 | 0.0 | 8.84 Comm | 0.03365 | 0.03365 | 0.03365 | 0.0 | 3.13 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.08 Other | | 0.07441 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230478 -343.63958 -343.63958 -67.050856 -310.76642 -21.948357 131.56221 -343.63958 0 230500 -343.63975 -343.63975 -0.19271557 1.8688574 0.22984687 -2.676851 -343.63975 0 230600 -343.63976 -343.63976 -0.33869559 -0.85737646 -0.31989769 0.16118737 -343.63976 0 230700 -343.63976 -343.63976 0.72419641 0.71382333 0.50302059 0.9557453 -343.63976 0 230800 -343.63976 -343.63976 0.13098333 0.039353869 0.23727926 0.11631686 -343.63976 0 230900 -343.63976 -343.63976 -0.30645575 -0.57811141 -0.38388452 0.042628668 -343.63976 0 231000 -343.63976 -343.63976 -0.016392715 -0.061354496 0.11501456 -0.10283821 -343.63976 0 231100 -343.63976 -343.63976 0.051498614 -0.0268495 0.12031414 0.061031206 -343.63976 0 231200 -343.63976 -343.63976 0.10385059 0.12203193 0.094179251 0.0953406 -343.63976 0 231300 -343.63976 -343.63976 -0.029741814 0.049075036 -0.034182001 -0.10411848 -343.63976 0 231400 -343.63976 -343.63976 -0.0076540383 -0.04376196 0.018709948 0.0020898972 -343.63976 0 231500 -343.63976 -343.63976 -0.12076546 -0.11962235 -0.14565538 -0.097018654 -343.63976 0 231600 -343.63976 -343.63976 -0.012222899 -0.0098634264 -0.013078334 -0.013726938 -343.63976 0 231700 -343.63976 -343.63976 0.00023502243 0.00023219399 0.00023952032 0.00023335297 -343.63976 0 231800 -343.63976 -343.63976 -4.9259192e-06 -3.0953329e-06 -4.5057982e-06 -7.1766266e-06 -343.63976 0 231900 -343.63976 -343.63976 -2.6427764e-08 -1.1992571e-07 -1.0199573e-07 1.4263815e-07 -343.63976 0 232000 -343.63976 -343.63976 3.1374958e-08 4.1047868e-08 7.983075e-08 -2.6753745e-08 -343.63976 0 232076 -343.63976 -343.63976 -4.9801254e-10 -7.9751969e-10 -5.119442e-10 -1.8457372e-10 -343.63976 0 Loop time of 1.90877 on 1 procs for 1598 steps with 116 atoms 39.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.63957687 -343.639763427 -343.639763427 Force two-norm initial, final = 0.421276 1.71027e-12 Force max component initial, final = 0.384979 9.88156e-13 Final line search alpha, max atom move = 1 9.88156e-13 Iterations, force evaluations = 1598 3196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5968 | 1.5968 | 1.5968 | 0.0 | 83.65 Neigh | 0.041531 | 0.041531 | 0.041531 | 0.0 | 2.18 Comm | 0.052673 | 0.052673 | 0.052673 | 0.0 | 2.76 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.02 Modify | 0.0017004 | 0.0017004 | 0.0017004 | 0.0 | 0.09 Other | | 0.2157 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 232076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232076 -343.61476 -343.61476 -65.265039 -211.23671 -64.653752 80.095341 -343.61476 0 232100 -343.61482 -343.61482 -4.7382605 -21.21538 4.0452538 2.9553449 -343.61482 0 232200 -343.61482 -343.61482 0.097462691 0.085653229 -0.28072897 0.48746381 -343.61482 0 232300 -343.61482 -343.61482 0.41371903 0.45668199 0.09065114 0.69382394 -343.61482 0 232400 -343.61482 -343.61482 -0.035291395 0.079688974 -0.1733051 -0.01225806 -343.61482 0 232470 -343.61482 -343.61482 -0.0064859527 -0.0090100721 -0.004084587 -0.0063631991 -343.61482 0 Loop time of 0.564993 on 1 procs for 394 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.61476196 -343.614820393 -343.614820393 Force two-norm initial, final = 0.291892 1.48666e-05 Force max component initial, final = 0.261665 1.1162e-05 Final line search alpha, max atom move = 1 1.1162e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36684 | 0.36684 | 0.36684 | 0.0 | 64.93 Neigh | 0.040455 | 0.040455 | 0.040455 | 0.0 | 7.16 Comm | 0.038236 | 0.038236 | 0.038236 | 0.0 | 6.77 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.07 Other | | 0.1189 | | | 21.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 232470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232470 -343.60523 -343.60523 -19.254739 -79.54992 -34.531042 56.316744 -343.60523 0 232500 -343.60524 -343.60524 -0.83725787 -1.4374365 -1.059016 -0.015321069 -343.60524 0 232600 -343.60524 -343.60524 -0.20467362 -0.27563656 -0.26777285 -0.070611433 -343.60524 0 232700 -343.60524 -343.60524 -0.020059697 -0.034615322 0.01007723 -0.035641001 -343.60524 0 232800 -343.60524 -343.60524 -0.002206386 -0.0022766557 -0.0018381257 -0.0025043765 -343.60524 0 232891 -343.60524 -343.60524 -2.6151176e-08 -3.9300708e-07 -1.7210876e-07 4.8666231e-07 -343.60524 0 Loop time of 0.588356 on 1 procs for 421 steps with 116 atoms 34.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.605227083 -343.605243755 -343.605243755 Force two-norm initial, final = 0.128551 8.89513e-10 Force max component initial, final = 0.0985345 6.02758e-10 Final line search alpha, max atom move = 1 6.02758e-10 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49971 | 0.49971 | 0.49971 | 0.0 | 84.93 Neigh | 0.0048139 | 0.0048139 | 0.0048139 | 0.0 | 0.82 Comm | 0.0084004 | 0.0084004 | 0.0084004 | 0.0 | 1.43 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.0043578 | 0.0043578 | 0.0043578 | 0.0 | 0.74 Other | | 0.07098 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 232891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232891 -343.6125 -343.6125 43.412205 65.67209 28.74742 35.817107 -343.6125 0 232900 -343.61251 -343.61251 -0.31848143 -1.4625176 -0.77374849 1.2808218 -343.61251 0 233000 -343.61251 -343.61251 -0.074963781 -0.065752617 -0.075165028 -0.0839737 -343.61251 0 233100 -343.61251 -343.61251 -0.030995376 -0.029031273 -0.013189451 -0.050765404 -343.61251 0 233200 -343.61251 -343.61251 -0.028310398 -0.029742761 -0.0078094189 -0.047379015 -343.61251 0 233300 -343.61251 -343.61251 0.00030959255 0.00086541309 -2.054508e-05 8.3909648e-05 -343.61251 0 Loop time of 0.526937 on 1 procs for 409 steps with 116 atoms 34.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.612500146 -343.612507395 -343.612507395 Force two-norm initial, final = 0.0995542 1.42772e-06 Force max component initial, final = 0.081343 1.07191e-06 Final line search alpha, max atom move = 1 1.07191e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41148 | 0.41148 | 0.41148 | 0.0 | 78.09 Neigh | 0.0017481 | 0.0017481 | 0.0017481 | 0.0 | 0.33 Comm | 0.014691 | 0.014691 | 0.014691 | 0.0 | 2.79 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.01 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.07 Other | | 0.09855 | | | 18.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 233300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233300 -343.63528 -343.63528 92.181349 199.35893 69.497089 7.6880275 -343.63528 0 233400 -343.6353 -343.6353 -0.10907237 0.12564736 -0.31966472 -0.13319975 -343.6353 0 233500 -343.6353 -343.6353 -0.033343959 -0.037189162 -0.011417821 -0.051424892 -343.6353 0 233578 -343.6353 -343.6353 -0.0097035894 -0.0089692162 -0.007846487 -0.012295065 -343.6353 0 Loop time of 0.252227 on 1 procs for 278 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.635275679 -343.635299661 -343.635299661 Force two-norm initial, final = 0.262008 4.46876e-05 Force max component initial, final = 0.24694 1.52315e-05 Final line search alpha, max atom move = 1 1.52315e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22727 | 0.22727 | 0.22727 | 0.0 | 90.11 Neigh | 0.0024431 | 0.0024431 | 0.0024431 | 0.0 | 0.97 Comm | 0.0050957 | 0.0050957 | 0.0050957 | 0.0 | 2.02 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.11 Other | | 0.01711 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 233578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233578 -343.67167 -343.67167 101.05201 302.94652 41.647772 -41.438259 -343.67167 0 233600 -343.67177 -343.67177 -4.3956244 1.7174475 -7.2268854 -7.6774353 -343.67177 0 233700 -343.67177 -343.67177 0.14785973 -0.16762852 -0.23615597 0.84736367 -343.67177 0 233800 -343.67177 -343.67177 0.27426268 0.21503715 0.34871648 0.2590344 -343.67177 0 233900 -343.67177 -343.67177 0.1197052 0.10934746 0.087882923 0.16188523 -343.67177 0 234000 -343.67177 -343.67177 0.088006776 -0.059564131 0.058679839 0.26490462 -343.67177 0 234100 -343.67177 -343.67177 0.037679396 0.053889527 0.0054806844 0.053667975 -343.67177 0 234200 -343.67177 -343.67177 0.029383485 0.060020137 0.033473183 -0.0053428636 -343.67177 0 234300 -343.67177 -343.67177 -0.33800093 -0.31933521 -0.22949477 -0.46517283 -343.67177 0 234333 -343.67177 -343.67177 0.0052788917 0.0040175288 0.01856588 -0.0067467335 -343.67177 0 Loop time of 0.807484 on 1 procs for 755 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.671668198 -343.671769222 -343.671769222 Force two-norm initial, final = 0.383641 3.2803e-05 Force max component initial, final = 0.375281 2.30023e-05 Final line search alpha, max atom move = 1 2.30023e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66333 | 0.66333 | 0.66333 | 0.0 | 82.15 Neigh | 0.015353 | 0.015353 | 0.015353 | 0.0 | 1.90 Comm | 0.039173 | 0.039173 | 0.039173 | 0.0 | 4.85 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.09 Other | | 0.08871 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 234333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234333 -343.72047 -343.72047 17.757598 309.15171 -93.019111 -162.8598 -343.72047 0 234400 -343.72089 -343.72089 -5.0717366 2.9020111 -8.6760179 -9.4412029 -343.72089 0 234500 -343.7209 -343.7209 -0.47559294 -2.0262118 -0.9263836 1.5258166 -343.7209 0 234600 -343.7209 -343.7209 -0.82310137 -1.255704 -0.24802678 -0.96557333 -343.7209 0 234700 -343.7209 -343.7209 -0.081871316 0.85003934 -0.44769875 -0.64795454 -343.7209 0 234800 -343.7209 -343.7209 0.16083164 0.099797572 0.23270971 0.14998763 -343.7209 0 234900 -343.7209 -343.7209 0.032509506 0.093989798 0.018110489 -0.01457177 -343.7209 0 234972 -343.7209 -343.7209 0.0010629622 -0.0017661789 0.0018959866 0.0030590789 -343.7209 0 Loop time of 0.679997 on 1 procs for 639 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.720471795 -343.720900272 -343.720900272 Force two-norm initial, final = 0.454375 6.06103e-06 Force max component initial, final = 0.383002 3.79033e-06 Final line search alpha, max atom move = 1 3.79033e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50443 | 0.50443 | 0.50443 | 0.0 | 74.18 Neigh | 0.014916 | 0.014916 | 0.014916 | 0.0 | 2.19 Comm | 0.036907 | 0.036907 | 0.036907 | 0.0 | 5.43 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.10 Other | | 0.123 | | | 18.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 59 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 : 234972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234972 -343.77768 -343.77768 -141.44624 205.36297 -292.46503 -337.23666 -343.77768 0 235000 -343.77887 -343.77887 -2.6888921 0.42950544 -3.4862157 -5.0099661 -343.77887 0 235100 -343.77894 -343.77894 -0.55338407 0.78083943 -0.83153497 -1.6094567 -343.77894 0 235200 -343.77894 -343.77894 0.1394625 -2.322207 2.131895 0.60869951 -343.77894 0 235300 -343.77894 -343.77894 0.056809133 -0.054538779 0.26508437 -0.040118191 -343.77894 0 235400 -343.77894 -343.77894 -0.0013687067 -0.0024890078 0.0023873414 -0.0040044538 -343.77894 0 235500 -343.77894 -343.77894 1.4061044e-05 0.0011780864 0.00061177002 -0.0017476733 -343.77894 0 235600 -343.77894 -343.77894 -1.7333964e-05 -3.1040269e-05 -1.0386332e-05 -1.0575289e-05 -343.77894 0 235700 -343.77894 -343.77894 -1.2693002e-07 -6.7303481e-08 -2.3323498e-07 -8.0251605e-08 -343.77894 0 235800 -343.77894 -343.77894 -4.5805814e-08 -4.5680994e-08 -1.0423569e-08 -8.131288e-08 -343.77894 0 235862 -343.77894 -343.77894 -1.9673801e-10 -1.2086214e-09 7.5761621e-10 -1.3920887e-10 -343.77894 0 Loop time of 1.00697 on 1 procs for 890 steps with 116 atoms 40.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.777681206 -343.778939792 -343.778939792 Force two-norm initial, final = 0.623576 2.40979e-12 Force max component initial, final = 0.417802 1.49675e-12 Final line search alpha, max atom move = 1 1.49675e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7838 | 0.7838 | 0.7838 | 0.0 | 77.84 Neigh | 0.059213 | 0.059213 | 0.059213 | 0.0 | 5.88 Comm | 0.032925 | 0.032925 | 0.032925 | 0.0 | 3.27 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.09 Other | | 0.1299 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 235862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235862 -343.83534 -343.83534 -304.06025 49.884529 -465.73931 -496.32598 -343.83534 0 235900 -343.83758 -343.83758 60.656201 11.014036 74.327071 96.627498 -343.83758 0 236000 -343.83764 -343.83764 -4.1205041 -4.1251212 -5.3727627 -2.8636285 -343.83764 0 236100 -343.83765 -343.83765 -0.01683433 -0.050809364 0.085005294 -0.084698921 -343.83765 0 236200 -343.83765 -343.83765 0.08615899 0.10392859 0.087146257 0.067402119 -343.83765 0 236300 -343.83765 -343.83765 -0.05213072 -0.025532515 -0.056890566 -0.07396908 -343.83765 0 236400 -343.83765 -343.83765 -0.10423922 -0.0051935814 -0.17250452 -0.13501957 -343.83765 0 236500 -343.83765 -343.83765 -0.035414736 -0.046621902 -0.027217622 -0.032404685 -343.83765 0 236600 -343.83765 -343.83765 -0.027117283 -0.025782117 -0.025435486 -0.030134247 -343.83765 0 236700 -343.83765 -343.83765 -1.6057554e-05 -0.00010675887 -6.7168992e-05 0.0001257552 -343.83765 0 236800 -343.83765 -343.83765 -4.1092287e-06 -4.1120966e-06 -4.1749439e-06 -4.0406457e-06 -343.83765 0 236900 -343.83765 -343.83765 1.3947958e-09 1.485257e-09 -1.2793611e-10 2.8270664e-09 -343.83765 0 236904 -343.83765 -343.83765 1.6886753e-08 -4.3644491e-09 4.3551673e-08 1.1473035e-08 -343.83765 0 Loop time of 1.29099 on 1 procs for 1042 steps with 116 atoms 39.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.835340069 -343.837646652 -343.837646652 Force two-norm initial, final = 0.865381 5.62489e-11 Force max component initial, final = 0.614825 5.39555e-11 Final line search alpha, max atom move = 1 5.39555e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98431 | 0.98431 | 0.98431 | 0.0 | 76.24 Neigh | 0.087992 | 0.087992 | 0.087992 | 0.0 | 6.82 Comm | 0.047195 | 0.047195 | 0.047195 | 0.0 | 3.66 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.02 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.09 Other | | 0.1701 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 236904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236904 -343.88537 -343.88537 -368.15554 -27.677244 -523.15328 -553.6361 -343.88537 0 237000 -343.88809 -343.88809 -6.5020479 -10.304522 -3.3611071 -5.8405147 -343.88809 0 237100 -343.88812 -343.88812 -0.20928223 -0.018989968 -0.30971292 -0.29914379 -343.88812 0 237200 -343.88812 -343.88812 -0.34958225 -0.59542861 -0.52574247 0.072424341 -343.88812 0 237300 -343.88812 -343.88812 -0.14913628 -0.22849228 -0.073250374 -0.14566619 -343.88812 0 237400 -343.88812 -343.88812 -0.11990829 -0.097458863 -0.19437378 -0.067892231 -343.88812 0 237500 -343.88812 -343.88812 -0.058762642 -0.051078976 -0.11527445 -0.0099345039 -343.88812 0 237600 -343.88812 -343.88812 -0.058008111 -0.19061823 0.0068450672 0.0097488321 -343.88812 0 237700 -343.88812 -343.88812 0.0019896085 -0.0016530814 0.0068256154 0.00079629138 -343.88812 0 237800 -343.88812 -343.88812 0.00014283719 0.00031966923 0.00077075326 -0.00066191091 -343.88812 0 237900 -343.88812 -343.88812 1.1391243e-05 5.1779007e-06 6.1557809e-05 -3.2561982e-05 -343.88812 0 238000 -343.88812 -343.88812 -4.9337725e-09 -5.4967207e-08 -1.0945373e-07 1.4961962e-07 -343.88812 0 238100 -343.88812 -343.88812 6.5005266e-10 8.8323121e-10 -2.6548918e-09 3.7218186e-09 -343.88812 0 238200 -343.88812 -343.88812 -2.4739656e-09 -2.8702552e-09 9.084318e-10 -5.4600736e-09 -343.88812 0 238213 -343.88812 -343.88812 1.2209363e-09 -2.5589821e-09 8.9353506e-10 5.328256e-09 -343.88812 0 Loop time of 1.53099 on 1 procs for 1309 steps with 116 atoms 40.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.885366799 -343.888119087 -343.888119087 Force two-norm initial, final = 0.965282 7.57106e-12 Force max component initial, final = 0.685652 6.59777e-12 Final line search alpha, max atom move = 1 6.59777e-12 Iterations, force evaluations = 1309 2618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2589 | 1.2589 | 1.2589 | 0.0 | 82.23 Neigh | 0.040543 | 0.040543 | 0.040543 | 0.0 | 2.65 Comm | 0.074633 | 0.074633 | 0.074633 | 0.0 | 4.87 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.02 Modify | 0.0053549 | 0.0053549 | 0.0053549 | 0.0 | 0.35 Other | | 0.1513 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 238213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238213 -343.92145 -343.92145 -330.68947 22.74039 -507.27751 -507.53128 -343.92145 0 238300 -343.92378 -343.92378 -2.8115907 -3.6294839 -3.5116605 -1.2936276 -343.92378 0 238400 -343.92381 -343.92381 1.5952644 -0.052794135 2.2317997 2.6067877 -343.92381 0 238500 -343.92381 -343.92381 0.073068306 0.013897775 0.3649345 -0.15962736 -343.92381 0 238600 -343.92381 -343.92381 0.042210409 0.013605518 0.0402452 0.072780509 -343.92381 0 238700 -343.92381 -343.92381 0.091437542 0.10884704 0.12929197 0.036173618 -343.92381 0 238800 -343.92381 -343.92381 0.020000779 0.018103266 -0.023730813 0.065629884 -343.92381 0 238900 -343.92381 -343.92381 0.012662441 0.025481333 0.014825594 -0.0023196047 -343.92381 0 239000 -343.92381 -343.92381 -0.00024948558 0.00072451935 -0.0017571357 0.00028415961 -343.92381 0 239100 -343.92381 -343.92381 1.7855626e-06 6.8833268e-05 -8.6698386e-05 2.3221806e-05 -343.92381 0 239200 -343.92381 -343.92381 -1.3513911e-08 3.798299e-07 -1.1836621e-07 -3.0200542e-07 -343.92381 0 239300 -343.92381 -343.92381 -7.6508347e-08 -9.1207976e-08 -6.6030462e-08 -7.2286602e-08 -343.92381 0 239400 -343.92381 -343.92381 1.0507326e-09 -1.7192828e-10 1.7845919e-09 1.5395343e-09 -343.92381 0 239408 -343.92381 -343.92381 -1.9556318e-09 -2.0271357e-09 -2.4988099e-09 -1.3409498e-09 -343.92381 0 Loop time of 1.48305 on 1 procs for 1195 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.921449455 -343.92381142 -343.92381142 Force two-norm initial, final = 0.907601 4.54386e-12 Force max component initial, final = 0.628372 3.0942e-12 Final line search alpha, max atom move = 1 3.0942e-12 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1924 | 1.1924 | 1.1924 | 0.0 | 80.40 Neigh | 0.097592 | 0.097592 | 0.097592 | 0.0 | 6.58 Comm | 0.039453 | 0.039453 | 0.039453 | 0.0 | 2.66 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.0012901 | 0.0012901 | 0.0012901 | 0.0 | 0.09 Other | | 0.1521 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239408 -343.93805 -343.93805 -218.88655 185.99309 -463.33807 -379.31467 -343.93805 0 239500 -343.93952 -343.93952 15.68107 31.065615 5.6740434 10.303553 -343.93952 0 239600 -343.93953 -343.93953 3.3167542 4.3769016 1.7829453 3.7904156 -343.93953 0 239700 -343.93953 -343.93953 -0.78513011 -0.75763919 -1.1598422 -0.43790897 -343.93953 0 239800 -343.93953 -343.93953 -0.13903684 -0.28254271 0.14183726 -0.27640508 -343.93953 0 239900 -343.93953 -343.93953 -0.035807602 0.0090832319 -0.054854623 -0.061651416 -343.93953 0 240000 -343.93953 -343.93953 -0.016807868 -0.10020595 -0.029226793 0.079009138 -343.93953 0 240100 -343.93953 -343.93953 0.055735167 0.021162227 0.14261715 0.0034261295 -343.93953 0 240200 -343.93953 -343.93953 -0.00028765115 -0.00055874564 0.00021829176 -0.00052249958 -343.93953 0 240300 -343.93953 -343.93953 -1.6135218e-05 7.4458148e-06 -2.5590812e-05 -3.0260657e-05 -343.93953 0 240400 -343.93953 -343.93953 -1.4096299e-05 -1.012388e-05 -1.7922076e-05 -1.4242942e-05 -343.93953 0 240488 -343.93953 -343.93953 5.4860915e-08 1.6509767e-07 2.3822918e-07 -2.387441e-07 -343.93953 0 Loop time of 1.25042 on 1 procs for 1080 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.938047493 -343.939532696 -343.939532696 Force two-norm initial, final = 0.788171 5.62892e-10 Force max component initial, final = 0.573509 2.95499e-10 Final line search alpha, max atom move = 1 2.95499e-10 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97039 | 0.97039 | 0.97039 | 0.0 | 77.61 Neigh | 0.024332 | 0.024332 | 0.024332 | 0.0 | 1.95 Comm | 0.027506 | 0.027506 | 0.027506 | 0.0 | 2.20 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.08 Other | | 0.2269 | | | 18.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 240488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240488 -343.92923 -343.92923 -16.296363 451.47592 -394.63409 -105.73092 -343.92923 0 240500 -343.92987 -343.92987 34.986102 47.099617 22.057271 35.801416 -343.92987 0 240600 -343.92996 -343.92996 1.4211223 2.6133709 0.44809925 1.2018968 -343.92996 0 240700 -343.92996 -343.92996 3.1579056 3.0365416 2.9223794 3.5147958 -343.92996 0 240800 -343.92996 -343.92996 -0.027778453 0.025348176 -0.56934068 0.46065714 -343.92996 0 240900 -343.92997 -343.92997 0.025863619 -0.10656582 0.14900475 0.035151923 -343.92997 0 241000 -343.92997 -343.92997 0.00074968424 -0.00017152993 0.0045956356 -0.0021750529 -343.92997 0 241060 -343.92997 -343.92997 -0.0010420756 0.0015660739 -0.0059722006 0.0012798999 -343.92997 0 Loop time of 0.780966 on 1 procs for 572 steps with 116 atoms 32.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.929229736 -343.92996509 -343.92996509 Force two-norm initial, final = 0.757771 7.86616e-06 Force max component initial, final = 0.558732 7.39467e-06 Final line search alpha, max atom move = 1 7.39467e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5992 | 0.5992 | 0.5992 | 0.0 | 76.73 Neigh | 0.0088737 | 0.0088737 | 0.0088737 | 0.0 | 1.14 Comm | 0.062332 | 0.062332 | 0.062332 | 0.0 | 7.98 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.07 Other | | 0.1099 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 241060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241060 -343.88937 -343.88937 236.44513 702.84957 -306.56108 313.04691 -343.88937 0 241100 -343.89141 -343.89141 -5.9194002 -21.354373 3.4404477 0.15572456 -343.89141 0 241200 -343.89147 -343.89147 5.5417601 -1.7487716 1.6570117 16.71704 -343.89147 0 241300 -343.89149 -343.89149 0.10392912 0.11542634 -0.16770238 0.36406339 -343.89149 0 241400 -343.89149 -343.89149 -0.63209216 -0.2598964 -1.4892207 -0.14715934 -343.89149 0 241500 -343.89149 -343.89149 0.0071954304 -0.0015194569 0.018800564 0.0043051842 -343.89149 0 241547 -343.89149 -343.89149 -0.004583466 0.0012700335 -0.0048411479 -0.010179283 -343.89149 0 Loop time of 0.277301 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 = -343.889365945 -343.891486254 -343.891486254 Force two-norm initial, final = 1.03815 1.81479e-05 Force max component initial, final = 0.869812 1.25992e-05 Final line search alpha, max atom move = 1 1.25992e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20013 | 0.20013 | 0.20013 | 0.0 | 72.17 Neigh | 0.032338 | 0.032338 | 0.032338 | 0.0 | 11.66 Comm | 0.011763 | 0.011763 | 0.011763 | 0.0 | 4.24 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.04 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.17 Other | | 0.03247 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241547 -343.82323 -343.82323 377.24246 722.21859 -235.71312 645.22191 -343.82323 0 241600 -343.82745 -343.82745 6.2831545 8.3401233 -1.5034264 12.012767 -343.82745 0 241700 -343.82757 -343.82757 -1.5995779 -2.0622155 -1.4834087 -1.2531094 -343.82757 0 241800 -343.82759 -343.82759 -7.8339446 -1.8180943 -10.594826 -11.088914 -343.82759 0 241900 -343.82759 -343.82759 0.75605792 1.2976206 0.51455473 0.45599849 -343.82759 0 242000 -343.82759 -343.82759 0.003361103 0.0034647344 0.0091158384 -0.0024972639 -343.82759 0 242100 -343.82759 -343.82759 0.0023300146 0.00083631102 0.00310746 0.0030462729 -343.82759 0 242200 -343.82759 -343.82759 2.0066971e-05 5.5801842e-05 4.2301305e-05 -3.7902233e-05 -343.82759 0 242300 -343.82759 -343.82759 1.1895161e-05 1.1175018e-05 1.143639e-05 1.3074074e-05 -343.82759 0 242314 -343.82759 -343.82759 1.3534561e-07 1.3015913e-07 1.3336157e-07 1.4251613e-07 -343.82759 0 Loop time of 0.644621 on 1 procs for 767 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.823231792 -343.827586507 -343.827586507 Force two-norm initial, final = 1.25881 3.36794e-10 Force max component initial, final = 0.893946 1.76427e-10 Final line search alpha, max atom move = 1 1.76427e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48129 | 0.48129 | 0.48129 | 0.0 | 74.66 Neigh | 0.029217 | 0.029217 | 0.029217 | 0.0 | 4.53 Comm | 0.024602 | 0.024602 | 0.024602 | 0.0 | 3.82 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.11 Other | | 0.1086 | | | 16.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 242314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242314 -343.74406 -343.74406 338.36925 463.93004 -190.62997 741.80769 -343.74406 0 242400 -343.74908 -343.74908 -3.0929602 -3.5029305 -5.4876206 -0.28832958 -343.74908 0 242500 -343.74917 -343.74917 0.71956924 0.95029052 0.4121104 0.7963068 -343.74917 0 242600 -343.74917 -343.74917 0.79101483 -0.22648176 0.97625748 1.6232688 -343.74917 0 242700 -343.74917 -343.74917 -0.50328756 -0.66958047 0.47310676 -1.313389 -343.74917 0 242800 -343.74917 -343.74917 0.089806732 0.092373579 0.077550853 0.099495765 -343.74917 0 242900 -343.74917 -343.74917 0.022550292 0.012890775 0.020585846 0.034174256 -343.74917 0 243000 -343.74917 -343.74917 -0.00011047124 0.0077213619 0.00078151431 -0.00883429 -343.74917 0 243100 -343.74917 -343.74917 -0.00086485015 -0.0014107595 -0.0010584642 -0.00012532679 -343.74917 0 243200 -343.74917 -343.74917 -3.8526969e-05 -3.6394603e-05 -3.1491906e-05 -4.7694399e-05 -343.74917 0 243300 -343.74917 -343.74917 2.0445764e-08 -1.4021284e-08 6.1074115e-08 1.4284461e-08 -343.74917 0 243336 -343.74917 -343.74917 1.1044177e-08 1.3450767e-08 8.1609082e-09 1.1520857e-08 -343.74917 0 Loop time of 1.37715 on 1 procs for 1022 steps with 116 atoms 33.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.74405951 -343.749166796 -343.749166796 Force two-norm initial, final = 1.14374 2.65453e-11 Force max component initial, final = 0.918473 1.66526e-11 Final line search alpha, max atom move = 1 1.66526e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99457 | 0.99457 | 0.99457 | 0.0 | 72.22 Neigh | 0.088424 | 0.088424 | 0.088424 | 0.0 | 6.42 Comm | 0.036825 | 0.036825 | 0.036825 | 0.0 | 2.67 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.021437 | 0.021437 | 0.021437 | 0.0 | 1.56 Other | | 0.2357 | | | 17.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243336 -343.65456 -343.65456 189.24374 -2.7773105 -138.10349 708.61203 -343.65456 0 243400 -343.65882 -343.65882 -67.809285 -34.832532 -108.31963 -60.275694 -343.65882 0 243500 -343.65889 -343.65889 0.72131657 0.45281259 0.80548237 0.90565473 -343.65889 0 243600 -343.65889 -343.65889 -0.01434231 0.22091049 0.092272438 -0.35620986 -343.65889 0 243700 -343.65889 -343.65889 -0.011047043 -0.022138912 -0.042232926 0.031230709 -343.65889 0 243800 -343.65889 -343.65889 -0.01662837 -0.0065593862 0.02245924 -0.065784964 -343.65889 0 243866 -343.65889 -343.65889 -0.018132075 -0.05762448 -0.044621535 0.047849789 -343.65889 0 Loop time of 0.771367 on 1 procs for 530 steps with 116 atoms 32.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.654560281 -343.658887579 -343.658887579 Force two-norm initial, final = 0.932644 0.000110207 Force max component initial, final = 0.877612 7.13846e-05 Final line search alpha, max atom move = 1 7.13846e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59624 | 0.59624 | 0.59624 | 0.0 | 77.30 Neigh | 0.098871 | 0.098871 | 0.098871 | 0.0 | 12.82 Comm | 0.0106 | 0.0106 | 0.0106 | 0.0 | 1.37 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.07 Other | | 0.06501 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 243866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243866 -343.54571 -343.54571 17.803658 -492.78039 -104.88559 651.07695 -343.54571 0 243900 -343.5491 -343.5491 17.390903 -14.01275 37.39293 28.792528 -343.5491 0 244000 -343.54931 -343.54931 0.47753965 -2.1703594 2.6646066 0.93837175 -343.54931 0 244100 -343.54932 -343.54932 -0.24246036 -0.13107832 -0.1694021 -0.42690066 -343.54932 0 244200 -343.54932 -343.54932 -0.012031204 -0.016136031 0.0056542469 -0.025611827 -343.54932 0 244300 -343.54932 -343.54932 1.6789165e-05 -4.7808962e-05 -0.00044787341 0.00054604986 -343.54932 0 244400 -343.54932 -343.54932 6.6815733e-07 -1.5545855e-05 1.2457258e-05 5.0930684e-06 -343.54932 0 244500 -343.54932 -343.54932 -3.5877793e-10 -1.0501036e-09 -1.7281796e-09 1.7019494e-09 -343.54932 0 244503 -343.54932 -343.54932 -1.1434194e-09 -3.7494973e-08 1.9101417e-08 1.4963298e-08 -343.54932 0 Loop time of 0.910919 on 1 procs for 637 steps with 116 atoms 32.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.545705499 -343.549319435 -343.549319435 Force two-norm initial, final = 1.04706 5.6195e-11 Force max component initial, final = 0.806457 4.64682e-11 Final line search alpha, max atom move = 1 4.64682e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70447 | 0.70447 | 0.70447 | 0.0 | 77.34 Neigh | 0.085803 | 0.085803 | 0.085803 | 0.0 | 9.42 Comm | 0.012473 | 0.012473 | 0.012473 | 0.0 | 1.37 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.07 Other | | 0.1075 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 244503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244503 -343.41906 -343.41906 -67.550837 -749.69795 -104.60057 651.64601 -343.41906 0 244600 -343.42274 -343.42274 -3.4083093 1.5429795 3.2417081 -15.009615 -343.42274 0 244700 -343.42276 -343.42276 0.01290412 -1.3026632 1.2020226 0.13935295 -343.42276 0 244800 -343.42276 -343.42276 -0.10059312 -0.10012651 -0.091861423 -0.10979143 -343.42276 0 244900 -343.42276 -343.42276 -0.029389887 -0.037567915 -0.020185634 -0.030416114 -343.42276 0 245000 -343.42276 -343.42276 1.9823793e-05 0.00015463745 0.00010771901 -0.00020288508 -343.42276 0 245100 -343.42276 -343.42276 2.4669726e-05 7.7692992e-05 -1.0204391e-05 6.5205775e-06 -343.42276 0 245200 -343.42276 -343.42276 5.8861507e-06 3.9124477e-07 8.3470674e-06 8.92014e-06 -343.42276 0 245289 -343.42276 -343.42276 -3.4994185e-09 4.8733953e-09 -3.0569655e-09 -1.2314685e-08 -343.42276 0 Loop time of 0.932883 on 1 procs for 786 steps with 116 atoms 37.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.419062759 -343.422764886 -343.422764886 Force two-norm initial, final = 1.25832 2.40934e-11 Force max component initial, final = 0.928593 1.52449e-11 Final line search alpha, max atom move = 1 1.52449e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68261 | 0.68261 | 0.68261 | 0.0 | 73.17 Neigh | 0.017456 | 0.017456 | 0.017456 | 0.0 | 1.87 Comm | 0.13703 | 0.13703 | 0.13703 | 0.0 | 14.69 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.07 Other | | 0.09497 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 245289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245289 -343.2913 -343.2913 -36.302448 -709.80598 -103.20862 704.10726 -343.2913 0 245300 -343.29454 -343.29454 -258.77648 -358.56939 -239.98116 -177.77888 -343.29454 0 245400 -343.29527 -343.29527 -4.1647257 -3.6345645 -4.0437276 -4.8158848 -343.29527 0 245500 -343.29531 -343.29531 0.1884672 0.19679017 0.2891666 0.079444849 -343.29531 0 245600 -343.29531 -343.29531 0.84989449 0.69069953 0.92536581 0.93361812 -343.29531 0 245700 -343.29531 -343.29531 -0.0014407385 -0.0050492347 0.0071004386 -0.0063734193 -343.29531 0 245800 -343.29531 -343.29531 -0.00026106236 0.00094335927 -0.00030892486 -0.0014176215 -343.29531 0 245900 -343.29531 -343.29531 -1.7158803e-05 -8.125776e-05 -2.9917885e-05 5.9699236e-05 -343.29531 0 246000 -343.29531 -343.29531 6.0580464e-08 1.8199184e-07 9.5807565e-09 -9.8312085e-09 -343.29531 0 246079 -343.29531 -343.29531 -2.8021416e-09 -1.5997766e-08 -1.7949833e-08 2.5541174e-08 -343.29531 0 Loop time of 1.03863 on 1 procs for 790 steps with 116 atoms 35.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.291300164 -343.295308502 -343.295308502 Force two-norm initial, final = 1.26785 4.84815e-11 Force max component initial, final = 0.879128 3.16184e-11 Final line search alpha, max atom move = 1 3.16184e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83857 | 0.83857 | 0.83857 | 0.0 | 80.74 Neigh | 0.076817 | 0.076817 | 0.076817 | 0.0 | 7.40 Comm | 0.058988 | 0.058988 | 0.058988 | 0.0 | 5.68 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.07 Other | | 0.06341 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 246079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246079 -343.17531 -343.17531 40.637618 -545.77039 -83.069652 750.75289 -343.17531 0 246100 -343.17905 -343.17905 -157.23133 -76.383909 -236.76321 -158.54688 -343.17905 0 246200 -343.17945 -343.17945 16.960053 14.110317 18.903381 17.86646 -343.17945 0 246300 -343.17946 -343.17946 2.3542651 -0.21743992 4.8008078 2.4794274 -343.17946 0 246400 -343.17947 -343.17947 -1.139454 -1.5060063 -0.0079672718 -1.9043884 -343.17947 0 246500 -343.17947 -343.17947 -0.045849816 -0.061411856 -0.1146567 0.038519112 -343.17947 0 246600 -343.17947 -343.17947 -0.025105578 0.014557064 -0.015793914 -0.074079884 -343.17947 0 246700 -343.17947 -343.17947 -0.0082899255 -0.019814444 -0.016004337 0.010949005 -343.17947 0 246800 -343.17947 -343.17947 0.0020903672 0.027152518 -0.011621626 -0.0092597906 -343.17947 0 246900 -343.17947 -343.17947 0.00016433174 0.0001739056 0.00015678156 0.00016230806 -343.17947 0 247000 -343.17947 -343.17947 4.2248519e-07 4.6127182e-07 7.6125698e-07 4.4926773e-08 -343.17947 0 247100 -343.17947 -343.17947 -8.3581844e-12 -1.2453708e-09 2.3188561e-09 -1.0985599e-09 -343.17947 0 247167 -343.17947 -343.17947 7.104642e-10 3.5901847e-10 1.4527436e-10 1.6270998e-09 -343.17947 0 Loop time of 1.40286 on 1 procs for 1088 steps with 116 atoms 36.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.175308166 -343.179466341 -343.179466341 Force two-norm initial, final = 1.1809 2.71328e-12 Force max component initial, final = 0.929839 2.01447e-12 Final line search alpha, max atom move = 1 2.01447e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1223 | 1.1223 | 1.1223 | 0.0 | 80.00 Neigh | 0.059463 | 0.059463 | 0.059463 | 0.0 | 4.24 Comm | 0.057717 | 0.057717 | 0.057717 | 0.0 | 4.11 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.07 Other | | 0.1622 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 247167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247167 -343.07635 -343.07635 107.48957 -377.31562 -55.541531 755.32586 -343.07635 0 247200 -343.08006 -343.08006 15.507593 -48.78191 -10.736496 106.04118 -343.08006 0 247300 -343.08031 -343.08031 -17.188916 -8.2318549 -9.7583078 -33.576585 -343.08031 0 247400 -343.08034 -343.08034 0.56239011 0.42286459 -0.3444139 1.6087196 -343.08034 0 247500 -343.08034 -343.08034 0.15742297 0.18284086 -0.095014358 0.3844424 -343.08034 0 247600 -343.08034 -343.08034 0.031673523 0.02584646 0.016166038 0.05300807 -343.08034 0 247671 -343.08034 -343.08034 -0.0046095282 -0.0049541422 -0.004468554 -0.0044058886 -343.08034 0 Loop time of 0.896228 on 1 procs for 504 steps with 116 atoms 31.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.076354805 -343.080341478 -343.080341478 Force two-norm initial, final = 1.07713 1.12712e-05 Force max component initial, final = 0.935577 6.13942e-06 Final line search alpha, max atom move = 1 6.13942e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70982 | 0.70982 | 0.70982 | 0.0 | 79.20 Neigh | 0.13034 | 0.13034 | 0.13034 | 0.0 | 14.54 Comm | 0.0238 | 0.0238 | 0.0238 | 0.0 | 2.66 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.06 Other | | 0.03161 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 135 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 : 247671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247671 -342.99599 -342.99599 146.99888 -248.0368 -30.462039 719.49548 -342.99599 0 247700 -342.99914 -342.99914 34.902212 23.627165 0.94309548 80.136375 -342.99914 0 247800 -342.9995 -342.9995 -6.4062817 -3.8831272 -3.8241787 -11.511539 -342.9995 0 247900 -342.99953 -342.99953 -2.7450774 -2.4373789 -2.6606114 -3.137242 -342.99953 0 248000 -342.99953 -342.99953 -0.51161335 -0.49088232 -1.0163283 -0.027629466 -342.99953 0 248100 -342.99953 -342.99953 -0.071835018 -0.11902118 -0.098815828 0.0023319483 -342.99953 0 248200 -342.99953 -342.99953 -0.030243264 -0.074979182 -0.0035142757 -0.012236335 -342.99953 0 248300 -342.99953 -342.99953 -0.019953924 0.0080318732 -0.035320809 -0.032572837 -342.99953 0 248400 -342.99953 -342.99953 -0.0018008341 -0.0026183507 -0.0013241705 -0.001459981 -342.99953 0 248500 -342.99953 -342.99953 -3.466663e-05 -0.00012747753 -1.9865448e-05 4.3343092e-05 -342.99953 0 248600 -342.99953 -342.99953 -1.994221e-08 2.0693716e-07 5.9045973e-07 -8.5722352e-07 -342.99953 0 248628 -342.99953 -342.99953 1.942563e-08 -8.240146e-08 1.3829282e-07 2.3855307e-09 -342.99953 0 Loop time of 1.62902 on 1 procs for 957 steps with 116 atoms 32.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.995988647 -342.99952668 -342.99952668 Force two-norm initial, final = 0.972339 2.01589e-10 Force max component initial, final = 0.891326 1.71342e-10 Final line search alpha, max atom move = 1 1.71342e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2058 | 1.2058 | 1.2058 | 0.0 | 74.02 Neigh | 0.068035 | 0.068035 | 0.068035 | 0.0 | 4.18 Comm | 0.11618 | 0.11618 | 0.11618 | 0.0 | 7.13 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.02 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.06 Other | | 0.2378 | | | 14.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 136 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248628 -342.93482 -342.93482 160.11335 -143.85166 -12.948759 637.14047 -342.93482 0 248700 -342.93754 -342.93754 2.9282156 11.986283 -7.2178984 4.0162624 -342.93754 0 248800 -342.93758 -342.93758 0.30550309 -0.35763674 1.7526052 -0.47845914 -342.93758 0 248900 -342.93758 -342.93758 0.12063188 0.11078233 0.18980206 0.061311266 -342.93758 0 249000 -342.93759 -342.93759 0.038757242 0.018663729 0.035730342 0.061877655 -342.93759 0 249100 -342.93759 -342.93759 -0.0010582688 0.00033084337 -0.0025334016 -0.00097224835 -342.93759 0 249200 -342.93759 -342.93759 3.2340654e-05 -8.703155e-05 0.0001733222 1.0731316e-05 -342.93759 0 249300 -342.93759 -342.93759 1.5695781e-07 -3.9827691e-08 6.0063717e-08 4.5063741e-07 -342.93759 0 249400 -342.93759 -342.93759 1.0050455e-07 7.1577937e-08 1.5787292e-07 7.20628e-08 -342.93759 0 249410 -342.93759 -342.93759 4.1090934e-09 2.3485749e-08 6.0108406e-09 -1.7169309e-08 -342.93759 0 Loop time of 1.38163 on 1 procs for 782 steps with 116 atoms 32.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.934818813 -342.937585197 -342.937585197 Force two-norm initial, final = 0.835603 4.27388e-11 Force max component initial, final = 0.789449 2.91095e-11 Final line search alpha, max atom move = 1 2.91095e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.054 | 1.054 | 1.054 | 0.0 | 76.29 Neigh | 0.10661 | 0.10661 | 0.10661 | 0.0 | 7.72 Comm | 0.07793 | 0.07793 | 0.07793 | 0.0 | 5.64 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.07 Other | | 0.142 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249410 -342.89198 -342.89198 136.78707 -82.39857 -5.3833919 498.14317 -342.89198 0 249500 -342.89367 -342.89367 -13.690443 -6.4617718 -13.918588 -20.69097 -342.89367 0 249600 -342.8937 -342.8937 1.7595755 5.0629947 -0.37941755 0.59514944 -342.8937 0 249700 -342.8937 -342.8937 0.88125694 1.2983092 0.91510148 0.43036016 -342.8937 0 249800 -342.8937 -342.8937 -1.5537934 1.3459795 -1.8616966 -4.1456632 -342.8937 0 249900 -342.8937 -342.8937 -0.13804898 -0.47531612 -0.15121678 0.21238594 -342.8937 0 250000 -342.8937 -342.8937 -0.13234303 0.072877777 -0.3063263 -0.16358058 -342.8937 0 250100 -342.8937 -342.8937 -0.13616876 -0.16739189 -0.33060457 0.089490184 -342.8937 0 250200 -342.8937 -342.8937 0.0086074829 0.003368585 0.020856225 0.0015976385 -342.8937 0 250300 -342.8937 -342.8937 -1.8143851e-05 0.0014892907 0.00066145216 -0.0022051744 -342.8937 0 250400 -342.8937 -342.8937 -6.7976421e-07 1.1128332e-06 -3.00153e-06 -1.505959e-07 -342.8937 0 250500 -342.8937 -342.8937 -1.1383531e-08 -9.9805414e-08 -9.2956207e-08 1.5861103e-07 -342.8937 0 250600 -342.8937 -342.8937 2.5116322e-08 6.1419587e-09 5.3024509e-08 1.61825e-08 -342.8937 0 250667 -342.8937 -342.8937 2.8871996e-11 -2.6238102e-10 7.7550228e-11 2.7144678e-10 -342.8937 0 Loop time of 2.01889 on 1 procs for 1257 steps with 116 atoms 32.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.89197996 -342.893698408 -342.893698408 Force two-norm initial, final = 0.646634 1.7644e-12 Force max component initial, final = 0.617344 4.30092e-13 Final line search alpha, max atom move = 1 4.30092e-13 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4984 | 1.4984 | 1.4984 | 0.0 | 74.22 Neigh | 0.10658 | 0.10658 | 0.10658 | 0.0 | 5.28 Comm | 0.095114 | 0.095114 | 0.095114 | 0.0 | 4.71 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.02 Modify | 0.0012825 | 0.0012825 | 0.0012825 | 0.0 | 0.06 Other | | 0.3172 | | | 15.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250667 -342.86521 -342.86521 92.433408 -49.478374 -3.4684172 330.24702 -342.86521 0 250700 -342.86593 -342.86593 -48.787222 -1.6835861 -37.383636 -107.29444 -342.86593 0 250800 -342.86598 -342.86598 2.0868108 -3.8598174 4.6586702 5.4615794 -342.86598 0 250900 -342.86599 -342.86599 0.061079999 1.2261048 -1.4472263 0.40436154 -342.86599 0 251000 -342.86599 -342.86599 -0.46934017 -0.26044836 -0.14794307 -0.99962907 -342.86599 0 251100 -342.86599 -342.86599 0.042738895 0.11549276 -0.05125384 0.063977769 -342.86599 0 251200 -342.86599 -342.86599 0.019557606 0.036404576 0.002034656 0.020233588 -342.86599 0 251300 -342.86599 -342.86599 0.030084506 0.045695633 0.012509402 0.032048483 -342.86599 0 251400 -342.86599 -342.86599 -0.0011883126 -0.0012840627 -0.0013584864 -0.00092238864 -342.86599 0 251500 -342.86599 -342.86599 -8.0607453e-05 -8.6819126e-05 -6.833715e-05 -8.6666084e-05 -342.86599 0 251600 -342.86599 -342.86599 3.1437182e-09 2.4043843e-08 3.7869458e-08 -5.2482146e-08 -342.86599 0 251700 -342.86599 -342.86599 -9.3298753e-09 -5.4296866e-09 -1.7515116e-08 -5.0448238e-09 -342.86599 0 251749 -342.86599 -342.86599 1.7953675e-09 9.3675945e-10 2.7311761e-09 1.7181671e-09 -342.86599 0 Loop time of 1.54716 on 1 procs for 1082 steps with 116 atoms 36.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.865205935 -342.865986519 -342.865986519 Force two-norm initial, final = 0.42813 4.73105e-12 Force max component initial, final = 0.409339 3.38562e-12 Final line search alpha, max atom move = 1 3.38562e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1087 | 1.1087 | 1.1087 | 0.0 | 71.66 Neigh | 0.054202 | 0.054202 | 0.054202 | 0.0 | 3.50 Comm | 0.07827 | 0.07827 | 0.07827 | 0.0 | 5.06 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.08 Other | | 0.3045 | | | 19.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 251749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251749 -342.85235 -342.85235 47.156201 -22.808455 -1.8929791 166.17004 -342.85235 0 251800 -342.85258 -342.85258 0.56081822 9.2404821 -6.0972057 -1.4608217 -342.85258 0 251900 -342.85259 -342.85259 0.5748662 0.049607044 0.83646293 0.83852863 -342.85259 0 252000 -342.85259 -342.85259 0.15562631 0.05045053 0.09656607 0.31986234 -342.85259 0 252100 -342.85259 -342.85259 0.16338599 0.1563429 0.17213011 0.16168495 -342.85259 0 252200 -342.85259 -342.85259 0.11527989 0.33595276 0.08844606 -0.078559169 -342.85259 0 252300 -342.85259 -342.85259 -0.036639844 -0.051434671 -0.003917214 -0.054567646 -342.85259 0 252400 -342.85259 -342.85259 -0.010616628 -0.0044148879 -0.018705907 -0.0087290882 -342.85259 0 252500 -342.85259 -342.85259 -0.0033200182 -0.0020931327 0.0037298172 -0.011596739 -342.85259 0 252557 -342.85259 -342.85259 3.4370513e-05 3.6442807e-05 2.9713633e-05 3.69551e-05 -342.85259 0 Loop time of 0.769546 on 1 procs for 808 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.852350191 -342.85258656 -342.85258656 Force two-norm initial, final = 0.216413 7.89327e-08 Force max component initial, final = 0.205989 4.58098e-08 Final line search alpha, max atom move = 1 4.58098e-08 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60775 | 0.60775 | 0.60775 | 0.0 | 78.98 Neigh | 0.072731 | 0.072731 | 0.072731 | 0.0 | 9.45 Comm | 0.030553 | 0.030553 | 0.030553 | 0.0 | 3.97 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.03 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.09 Other | | 0.05758 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252557 -342.85203 -342.85203 2.2860982 -0.48348991 0.13766911 7.2041154 -342.85203 0 252600 -342.85208 -342.85208 0.25522521 -0.89043653 1.8791583 -0.22304614 -342.85208 0 252700 -342.85208 -342.85208 -3.8473682 -3.4491231 -4.0660948 -4.0268867 -342.85208 0 252800 -342.85208 -342.85208 0.26963517 0.3186677 0.11138163 0.37885616 -342.85208 0 252900 -342.85208 -342.85208 0.12745832 0.080885746 0.14384252 0.15764669 -342.85208 0 253000 -342.85209 -342.85209 0.093138892 0.094447821 0.078732223 0.10623663 -342.85209 0 253100 -342.85209 -342.85209 0.017647658 0.018564307 0.015945529 0.018433136 -342.85209 0 253200 -342.85209 -342.85209 0.00025375049 0.00041296048 0.00027247506 7.5815936e-05 -342.85209 0 253201 -342.85209 -342.85209 -5.5450675e-05 -0.00035277306 -0.0009908028 0.0011772238 -342.85209 0 Loop time of 0.806004 on 1 procs for 644 steps with 116 atoms 35.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.852034511 -342.852085013 -342.852085013 Force two-norm initial, final = 0.0289287 2.08082e-06 Force max component initial, final = 0.0105035 1.4594e-06 Final line search alpha, max atom move = 1 1.4594e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64398 | 0.64398 | 0.64398 | 0.0 | 79.90 Neigh | 0.023881 | 0.023881 | 0.023881 | 0.0 | 2.96 Comm | 0.011068 | 0.011068 | 0.011068 | 0.0 | 1.37 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.07 Other | | 0.1263 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 253201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253201 -342.86422 -342.86422 -41.385315 21.519829 2.4696467 -148.14542 -342.86422 0 253300 -342.86442 -342.86442 -0.58577949 -2.0949344 -0.42756861 0.76516451 -342.86442 0 253400 -342.86442 -342.86442 -0.90716962 -3.4693036 -0.10593197 0.85372672 -342.86442 0 253500 -342.86442 -342.86442 0.23587998 0.4283318 0.11484264 0.16446551 -342.86442 0 253600 -342.86442 -342.86442 0.057959009 -0.14466793 0.18205169 0.13649327 -342.86442 0 253700 -342.86442 -342.86442 0.00087181237 0.00058273603 0.0015107209 0.00052198021 -342.86442 0 253800 -342.86442 -342.86442 -3.3898152e-08 2.8820031e-05 -3.3551374e-05 4.6296482e-06 -342.86442 0 253900 -342.86442 -342.86442 -5.672705e-07 -6.8358673e-07 -5.5411786e-07 -4.6410692e-07 -342.86442 0 254000 -342.86442 -342.86442 -1.003254e-09 -8.2687526e-10 -2.3660387e-08 2.14775e-08 -342.86442 0 254100 -342.86442 -342.86442 9.8971023e-10 1.5670219e-10 1.3199733e-09 1.4924552e-09 -342.86442 0 254101 -342.86442 -342.86442 -1.8189234e-09 1.0535471e-09 3.2919008e-10 -6.8395074e-09 -342.86442 0 Loop time of 0.991999 on 1 procs for 900 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.86421976 -342.864422495 -342.864422495 Force two-norm initial, final = 0.193326 8.65175e-12 Force max component initial, final = 0.183656 8.47908e-12 Final line search alpha, max atom move = 1 8.47908e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75996 | 0.75996 | 0.75996 | 0.0 | 76.61 Neigh | 0.085473 | 0.085473 | 0.085473 | 0.0 | 8.62 Comm | 0.016054 | 0.016054 | 0.016054 | 0.0 | 1.62 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.08 Other | | 0.1295 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 254101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254101 -342.89024 -342.89024 -82.981035 47.442421 4.9643978 -301.34992 -342.89024 0 254200 -342.89092 -342.89092 -0.35366502 -5.4837394 -0.19300315 4.6157475 -342.89092 0 254300 -342.89093 -342.89093 0.94907256 1.7052482 -1.7436495 2.8856189 -342.89093 0 254400 -342.89093 -342.89093 -1.0621048 -0.77249713 -0.39033991 -2.0234774 -342.89093 0 254500 -342.89093 -342.89093 -0.014672581 -0.042864644 0.0069870175 -0.0081401156 -342.89093 0 254600 -342.89093 -342.89093 -0.0007615049 0.0012830242 -0.0018709692 -0.0016965697 -342.89093 0 254700 -342.89093 -342.89093 -0.00018195194 -0.0030757395 -0.0022938088 0.0048236925 -342.89093 0 254800 -342.89093 -342.89093 0.00011935175 8.7696735e-05 0.00018496948 8.5389035e-05 -342.89093 0 254900 -342.89093 -342.89093 -1.1290979e-08 -9.3219596e-08 1.0684537e-07 -4.7498708e-08 -342.89093 0 254985 -342.89093 -342.89093 3.5173592e-09 5.5037803e-09 6.7882569e-09 -1.7399597e-09 -342.89093 0 Loop time of 1.03783 on 1 procs for 884 steps with 116 atoms 38.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.890239726 -342.890933727 -342.890933727 Force two-norm initial, final = 0.390998 1.35001e-11 Force max component initial, final = 0.373565 8.41417e-12 Final line search alpha, max atom move = 1 8.41417e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90397 | 0.90397 | 0.90397 | 0.0 | 87.10 Neigh | 0.027744 | 0.027744 | 0.027744 | 0.0 | 2.67 Comm | 0.035829 | 0.035829 | 0.035829 | 0.0 | 3.45 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.08 Other | | 0.06934 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 254985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254985 -342.93192 -342.93192 -121.86641 78.712534 7.890903 -452.20267 -342.93192 0 255000 -342.93327 -342.93327 -68.958039 -102.76197 -41.629257 -62.482895 -342.93327 0 255100 -342.93345 -342.93345 -0.79951357 -2.6693585 0.42758758 -0.15676981 -342.93345 0 255200 -342.93347 -342.93347 0.70341301 0.61600023 0.65051213 0.84372668 -342.93347 0 255300 -342.93347 -342.93347 1.0626984 0.33460829 1.5635001 1.289987 -342.93347 0 255400 -342.93347 -342.93347 0.0025363424 0.00035254044 0.01119637 -0.0039398831 -342.93347 0 255500 -342.93347 -342.93347 0.0031848358 0.0082445817 -0.0014414763 0.002751402 -342.93347 0 255600 -342.93347 -342.93347 0.00013368359 0.00011776547 7.4758675e-05 0.00020852663 -342.93347 0 255700 -342.93347 -342.93347 2.0914456e-05 3.0082078e-05 4.4045771e-05 -1.1384479e-05 -342.93347 0 255800 -342.93347 -342.93347 -4.3201243e-08 -6.7506091e-08 -5.1154555e-08 -1.0943082e-08 -342.93347 0 255849 -342.93347 -342.93347 1.5848199e-08 -2.4658881e-08 2.5110069e-09 6.969247e-08 -342.93347 0 Loop time of 1.25358 on 1 procs for 864 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.931924283 -342.933467438 -342.933467438 Force two-norm initial, final = 0.587559 9.41066e-11 Force max component initial, final = 0.560508 8.63891e-11 Final line search alpha, max atom move = 1 8.63891e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88841 | 0.88841 | 0.88841 | 0.0 | 70.87 Neigh | 0.16255 | 0.16255 | 0.16255 | 0.0 | 12.97 Comm | 0.10543 | 0.10543 | 0.10543 | 0.0 | 8.41 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.06 Other | | 0.09619 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 255849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255849 -342.9914 -342.9914 -143.45546 134.45163 14.923513 -579.74153 -342.9914 0 255900 -342.99383 -342.99383 -6.8957106 -18.148072 -1.1643872 -1.3746727 -342.99383 0 256000 -342.99393 -342.99393 -2.7798856 -3.3051675 -3.1690695 -1.8654198 -342.99393 0 256100 -342.99394 -342.99394 -0.41364896 -3.5420946 1.8040916 0.49705608 -342.99394 0 256200 -342.99394 -342.99394 -0.0089261285 0.031784251 -0.052590558 -0.0059720783 -342.99394 0 256300 -342.99394 -342.99394 -0.002711842 -0.0026053739 -0.0061556066 0.00062545465 -342.99394 0 256400 -342.99394 -342.99394 -0.00096087094 0.0024623812 -0.0024251324 -0.0029198616 -342.99394 0 256500 -342.99394 -342.99394 -0.0030207957 -0.0055351866 -0.0021786535 -0.0013485471 -342.99394 0 256587 -342.99394 -342.99394 0.0061732694 0.0080430367 0.0037215012 0.0067552703 -342.99394 0 Loop time of 1.0085 on 1 procs for 738 steps with 116 atoms 34.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.9913973 -342.993937886 -342.993937886 Force two-norm initial, final = 0.761046 1.39175e-05 Force max component initial, final = 0.718479 9.96462e-06 Final line search alpha, max atom move = 1 9.96462e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78016 | 0.78016 | 0.78016 | 0.0 | 77.36 Neigh | 0.021078 | 0.021078 | 0.021078 | 0.0 | 2.09 Comm | 0.071113 | 0.071113 | 0.071113 | 0.0 | 7.05 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.07 Other | | 0.1354 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 256587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256587 -343.07001 -343.07001 -128.54102 234.88914 31.64045 -652.15265 -343.07001 0 256600 -343.07262 -343.07262 -51.681426 248.77983 -255.51425 -148.30986 -343.07262 0 256700 -343.07325 -343.07325 9.0506747 3.2678646 14.766522 9.117638 -343.07325 0 256800 -343.07328 -343.07328 1.1203794 1.20465 1.7005552 0.4559329 -343.07328 0 256900 -343.07328 -343.07328 -0.13196782 -0.32007214 0.52307475 -0.59890607 -343.07328 0 257000 -343.07328 -343.07328 -0.0047982094 -0.0030953281 -0.009010739 -0.002288561 -343.07328 0 257100 -343.07328 -343.07328 0.020720527 0.028424798 0.024618089 0.0091186934 -343.07328 0 257200 -343.07328 -343.07328 -0.00074198911 0.0002800354 -0.00076746282 -0.0017385399 -343.07328 0 257300 -343.07328 -343.07328 -0.0005984066 1.1897184e-05 -0.0011770154 -0.00063010161 -343.07328 0 257378 -343.07328 -343.07328 2.6478671e-07 4.1134364e-06 3.5980065e-06 -6.9170827e-06 -343.07328 0 Loop time of 0.86653 on 1 procs for 791 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.070014279 -343.073280067 -343.073280067 Force two-norm initial, final = 0.885117 1.10239e-08 Force max component initial, final = 0.808062 8.57213e-09 Final line search alpha, max atom move = 1 8.57213e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59752 | 0.59752 | 0.59752 | 0.0 | 68.95 Neigh | 0.090891 | 0.090891 | 0.090891 | 0.0 | 10.49 Comm | 0.021437 | 0.021437 | 0.021437 | 0.0 | 2.47 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.09 Other | | 0.1558 | | | 17.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257378 -343.16739 -343.16739 -84.527258 365.05775 56.664785 -675.30431 -343.16739 0 257400 -343.17052 -343.17052 -19.646259 -99.892903 102.55855 -61.604426 -343.17052 0 257500 -343.17102 -343.17102 -14.64009 -23.212058 -3.385174 -17.323037 -343.17102 0 257600 -343.17103 -343.17103 -3.737203 -10.973031 -0.13732643 -0.10125131 -343.17103 0 257700 -343.17104 -343.17104 0.5224648 0.89675576 0.055690243 0.6149484 -343.17104 0 257800 -343.17104 -343.17104 -0.41693168 -0.24280023 -0.73602486 -0.27196995 -343.17104 0 257900 -343.17104 -343.17104 0.03063236 0.0077315494 0.055488607 0.028676924 -343.17104 0 258000 -343.17104 -343.17104 0.018445177 -0.025388886 0.021346563 0.059377854 -343.17104 0 258100 -343.17104 -343.17104 -0.13178486 -0.13794044 -0.17292893 -0.084485204 -343.17104 0 258200 -343.17104 -343.17104 0.00040522965 0.00036962268 0.00045888719 0.00038717909 -343.17104 0 258300 -343.17104 -343.17104 -7.3249561e-07 -7.657544e-06 8.0690696e-06 -2.6090124e-06 -343.17104 0 258400 -343.17104 -343.17104 2.9135593e-09 2.0720141e-08 1.584227e-08 -2.7821733e-08 -343.17104 0 258500 -343.17104 -343.17104 -5.2753785e-08 -5.3759243e-08 -6.18334e-08 -4.2668711e-08 -343.17104 0 258600 -343.17104 -343.17104 6.2605472e-10 8.8020612e-10 9.6991455e-10 2.8043481e-11 -343.17104 0 258630 -343.17104 -343.17104 4.4808217e-10 -4.9871923e-11 4.662859e-10 9.2783252e-10 -343.17104 0 Loop time of 1.40352 on 1 procs for 1252 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.167393018 -343.17103531 -343.17103531 Force two-norm initial, final = 0.978487 1.74472e-12 Force max component initial, final = 0.836591 1.14972e-12 Final line search alpha, max atom move = 1 1.14972e-12 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0896 | 1.0896 | 1.0896 | 0.0 | 77.63 Neigh | 0.045634 | 0.045634 | 0.045634 | 0.0 | 3.25 Comm | 0.062709 | 0.062709 | 0.062709 | 0.0 | 4.47 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.02 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.09 Other | | 0.204 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 258630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258630 -343.28193 -343.28193 -22.04932 520.01369 83.742025 -669.90367 -343.28193 0 258700 -343.28565 -343.28565 -43.948407 -116.78082 -40.705838 25.641438 -343.28565 0 258800 -343.28573 -343.28573 -3.7501236 16.230395 -26.188932 -1.2918338 -343.28573 0 258900 -343.28574 -343.28574 1.9873876 2.1781369 2.3846613 1.3993646 -343.28574 0 259000 -343.28574 -343.28574 -0.058992716 0.069908599 0.19346263 -0.44034938 -343.28574 0 259100 -343.28574 -343.28574 0.0028781104 0.0016728027 0.0043540156 0.0026075129 -343.28574 0 259200 -343.28574 -343.28574 -1.2142947e-05 5.3374873e-05 4.2986208e-05 -0.00013278992 -343.28574 0 259300 -343.28574 -343.28574 -4.2371478e-08 3.2401572e-07 -1.7592336e-07 -2.7520679e-07 -343.28574 0 259326 -343.28574 -343.28574 1.80749e-07 5.7100999e-07 -1.0427889e-08 -1.8335095e-08 -343.28574 0 Loop time of 0.928646 on 1 procs for 696 steps with 116 atoms 38.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.281931007 -343.285738099 -343.285738099 Force two-norm initial, final = 1.0781 7.13054e-10 Force max component initial, final = 0.829777 7.06873e-10 Final line search alpha, max atom move = 1 7.06873e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7033 | 0.7033 | 0.7033 | 0.0 | 75.73 Neigh | 0.10456 | 0.10456 | 0.10456 | 0.0 | 11.26 Comm | 0.01597 | 0.01597 | 0.01597 | 0.0 | 1.72 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.07 Other | | 0.104 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259326 -343.40901 -343.40901 34.202361 662.23592 93.761199 -653.39003 -343.40901 0 259400 -343.41278 -343.41278 -47.917244 -56.092775 8.7834022 -96.442359 -343.41278 0 259500 -343.41285 -343.41285 -1.4599252 -1.4041327 -1.5796997 -1.3959432 -343.41285 0 259600 -343.41285 -343.41285 -0.16215791 0.048726119 -0.23350884 -0.30169101 -343.41285 0 259700 -343.41285 -343.41285 -0.21244086 -0.013684349 -0.33970906 -0.28392918 -343.41285 0 259800 -343.41285 -343.41285 -0.0072146533 0.048876767 -0.048834091 -0.021686636 -343.41285 0 259900 -343.41285 -343.41285 -0.0025150603 -0.0031368175 -0.001524509 -0.0028838545 -343.41285 0 260000 -343.41285 -343.41285 -1.077091e-05 5.1532791e-05 -3.142099e-05 -5.2424531e-05 -343.41285 0 260100 -343.41285 -343.41285 -2.3867051e-07 -3.4811154e-07 -7.119025e-08 -2.9670975e-07 -343.41285 0 260200 -343.41285 -343.41285 5.9141269e-09 3.8445292e-09 1.125289e-09 1.2772563e-08 -343.41285 0 260300 -343.41285 -343.41285 -4.3752725e-09 -6.5621465e-11 -4.2528185e-09 -8.8073775e-09 -343.41285 0 260374 -343.41285 -343.41285 1.6685267e-09 2.0839768e-09 1.8167858e-09 1.1048173e-09 -343.41285 0 Loop time of 1.25524 on 1 procs for 1048 steps with 116 atoms 36.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.409007917 -343.412852178 -343.412852178 Force two-norm initial, final = 1.17805 3.83812e-12 Force max component initial, final = 0.820208 2.57935e-12 Final line search alpha, max atom move = 1 2.57935e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0259 | 1.0259 | 1.0259 | 0.0 | 81.73 Neigh | 0.041756 | 0.041756 | 0.041756 | 0.0 | 3.33 Comm | 0.01919 | 0.01919 | 0.01919 | 0.0 | 1.53 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.08 Other | | 0.1672 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 260374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260374 -343.53692 -343.53692 48.504197 696.45441 86.161467 -637.10328 -343.53692 0 260400 -343.54042 -343.54042 -26.522336 -37.331532 -26.766659 -15.468816 -343.54042 0 260500 -343.54064 -343.54064 -31.922087 -20.652511 -33.42653 -41.68722 -343.54064 0 260600 -343.5407 -343.5407 -1.1417574 -1.7804201 0.70725591 -2.3521081 -343.5407 0 260700 -343.5407 -343.5407 -0.95510019 0.024560902 -1.5678746 -1.3219869 -343.5407 0 260800 -343.5407 -343.5407 0.0030894284 -0.015055593 -0.016020313 0.040344192 -343.5407 0 260900 -343.5407 -343.5407 0.0060545346 0.0084734748 0.0063318276 0.0033583012 -343.5407 0 261000 -343.5407 -343.5407 0.0001700565 2.2811086e-05 0.00012484926 0.00036250916 -343.5407 0 261043 -343.5407 -343.5407 -1.477216e-05 -2.920249e-05 -1.2107922e-06 -1.3903198e-05 -343.5407 0 Loop time of 0.8883 on 1 procs for 669 steps with 116 atoms 36.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.536923467 -343.540699849 -343.540699849 Force two-norm initial, final = 1.1931 4.97243e-08 Force max component initial, final = 0.86258 3.61421e-08 Final line search alpha, max atom move = 1 3.61421e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52725 | 0.52725 | 0.52725 | 0.0 | 59.35 Neigh | 0.11053 | 0.11053 | 0.11053 | 0.0 | 12.44 Comm | 0.062375 | 0.062375 | 0.062375 | 0.0 | 7.02 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.07 Other | | 0.1874 | | | 21.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 138 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261043 -343.64948 -343.64948 -10.209429 515.96415 87.104391 -633.69683 -343.64948 0 261100 -343.65315 -343.65315 -8.143861 -3.6201975 -17.75473 -3.0566559 -343.65315 0 261200 -343.65328 -343.65328 5.1314468 9.8767305 0.51468298 5.0029269 -343.65328 0 261300 -343.65329 -343.65329 -0.21855886 -0.18692516 0.12682275 -0.59557417 -343.65329 0 261400 -343.65329 -343.65329 -1.2782982 -2.5168414 0.95905799 -2.2771112 -343.65329 0 261500 -343.65329 -343.65329 -0.11760509 -0.14380996 -0.13848355 -0.070521769 -343.65329 0 261600 -343.65329 -343.65329 -0.056470176 -0.02818215 -0.044294134 -0.096934244 -343.65329 0 261700 -343.65329 -343.65329 -0.05400729 -0.055011481 -0.061328058 -0.045682331 -343.65329 0 261800 -343.65329 -343.65329 -0.00014981302 9.3239048e-05 -0.0004060392 -0.00013663891 -343.65329 0 261884 -343.65329 -343.65329 -8.1748407e-06 -1.4426564e-05 -1.3970763e-06 -8.7008822e-06 -343.65329 0 Loop time of 0.934509 on 1 procs for 841 steps with 116 atoms 38.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.649483986 -343.653286533 -343.653286533 Force two-norm initial, final = 1.04027 2.21709e-08 Force max component initial, final = 0.784886 1.78575e-08 Final line search alpha, max atom move = 1 1.78575e-08 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73208 | 0.73208 | 0.73208 | 0.0 | 78.34 Neigh | 0.06412 | 0.06412 | 0.06412 | 0.0 | 6.86 Comm | 0.049604 | 0.049604 | 0.049604 | 0.0 | 5.31 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.08 Other | | 0.0878 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 261884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261884 -343.74297 -343.74297 -159.50836 81.941511 123.2354 -683.70199 -343.74297 0 261900 -343.74699 -343.74699 -23.913744 -5.3048585 -44.107745 -22.328628 -343.74699 0 262000 -343.74753 -343.74753 -1.1706413 -15.050988 9.7921037 1.7469604 -343.74753 0 262100 -343.74755 -343.74755 -0.417164 -1.4369855 -0.37775472 0.56324823 -343.74755 0 262200 -343.74756 -343.74756 -0.16696604 -1.9692059 -1.274053 2.7423608 -343.74756 0 262252 -343.74756 -343.74756 0.018555207 0.076562979 0.045400186 -0.066297544 -343.74756 0 Loop time of 0.410577 on 1 procs for 368 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.742967299 -343.747555122 -343.747555122 Force two-norm initial, final = 0.897818 0.00016935 Force max component initial, final = 0.846819 9.47965e-05 Final line search alpha, max atom move = 1 9.47965e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32386 | 0.32386 | 0.32386 | 0.0 | 78.88 Neigh | 0.058118 | 0.058118 | 0.058118 | 0.0 | 14.16 Comm | 0.0082843 | 0.0082843 | 0.0082843 | 0.0 | 2.02 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.08 Other | | 0.01991 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2614 ave 2614 max 2614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 262252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262252 -343.82553 -343.82553 -332.99726 -425.24907 176.46957 -750.21228 -343.82553 0 262300 -343.8309 -343.8309 -23.496685 -54.160914 29.670356 -45.999498 -343.8309 0 262400 -343.8312 -343.8312 -0.82535725 -1.0631482 2.1514102 -3.5643337 -343.8312 0 262500 -343.83121 -343.83121 -6.4406661 -5.5428666 -13.542333 -0.23679892 -343.83121 0 262600 -343.83121 -343.83121 -0.047361961 0.078474722 -0.091099968 -0.12946064 -343.83121 0 262700 -343.83121 -343.83121 -0.36146597 -0.352425 -0.13046931 -0.60150361 -343.83121 0 262800 -343.83121 -343.83121 -0.12307624 -0.18557483 -0.21051817 0.026864273 -343.83121 0 262900 -343.83121 -343.83121 -0.047261912 -0.015430158 -0.077442537 -0.048913041 -343.83121 0 263000 -343.83121 -343.83121 0.12936537 0.30419997 0.2281103 -0.14421418 -343.83121 0 263100 -343.83121 -343.83121 -0.0018048503 -0.00051271635 0.0015328233 -0.006434658 -343.83121 0 263200 -343.83121 -343.83121 -3.2963291e-07 1.9090184e-05 -9.1659358e-06 -1.0913147e-05 -343.83121 0 263296 -343.83121 -343.83121 -6.8165358e-07 6.514561e-07 -3.8879257e-06 1.1915088e-06 -343.83121 0 Loop time of 1.50665 on 1 procs for 1044 steps with 116 atoms 33.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.825531857 -343.831212118 -343.831212118 Force two-norm initial, final = 1.1204 5.42409e-09 Force max component initial, final = 0.929049 4.81148e-09 Final line search alpha, max atom move = 1 4.81148e-09 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2077 | 1.2077 | 1.2077 | 0.0 | 80.16 Neigh | 0.12343 | 0.12343 | 0.12343 | 0.0 | 8.19 Comm | 0.020841 | 0.020841 | 0.020841 | 0.0 | 1.38 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.07 Other | | 0.1534 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 263296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263296 -343.89695 -343.89695 -412.46581 -740.23542 221.9328 -719.09482 -343.89695 0 263300 -343.89773 -343.89773 119.37524 186.64403 256.96101 -85.47931 -343.89773 0 263400 -343.90225 -343.90225 -72.662227 -68.117205 -116.03373 -33.835749 -343.90225 0 263500 -343.90227 -343.90227 -0.53316054 -1.8053271 0.22211013 -0.016264681 -343.90227 0 263600 -343.90227 -343.90227 0.0063880349 -0.41758395 0.8479168 -0.41116875 -343.90227 0 263700 -343.90227 -343.90227 -0.00011415689 0.00037834026 -0.0013566688 0.00063585793 -343.90227 0 263800 -343.90227 -343.90227 -0.00037256529 0.00064655083 -0.0011498007 -0.00061444604 -343.90227 0 263900 -343.90227 -343.90227 -1.0185256e-05 -1.3280392e-05 -6.1220834e-06 -1.1153293e-05 -343.90227 0 263928 -343.90227 -343.90227 -9.5900244e-06 -7.9776221e-06 -8.8354815e-06 -1.195697e-05 -343.90227 0 Loop time of 0.887388 on 1 procs for 632 steps with 116 atoms 33.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.896953232 -343.902273544 -343.902273544 Force two-norm initial, final = 1.33039 2.11271e-08 Force max component initial, final = 0.916407 1.48021e-08 Final line search alpha, max atom move = 1 1.48021e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65659 | 0.65659 | 0.65659 | 0.0 | 73.99 Neigh | 0.064522 | 0.064522 | 0.064522 | 0.0 | 7.27 Comm | 0.01244 | 0.01244 | 0.01244 | 0.0 | 1.40 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.07 Other | | 0.1531 | | | 17.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 263928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263928 -343.94431 -343.94431 -284.60019 -730.1616 303.52183 -427.16079 -343.94431 0 264000 -343.94699 -343.94699 -7.6783308 -9.6106482 -6.8393065 -6.5850377 -343.94699 0 264100 -343.94705 -343.94705 -1.0966036 2.7125675 -1.887504 -4.1148744 -343.94705 0 264200 -343.94706 -343.94706 0.98099471 0.34406882 1.3255044 1.2734109 -343.94706 0 264300 -343.94706 -343.94706 0.0039772247 -0.049085672 -0.2228867 0.28390405 -343.94706 0 264400 -343.94706 -343.94706 -0.21698194 -0.038897565 -0.32978288 -0.28226536 -343.94706 0 264500 -343.94706 -343.94706 -0.046077083 0.063460843 -0.12339595 -0.078296142 -343.94706 0 264600 -343.94706 -343.94706 -0.033130452 -0.050171513 0.030803055 -0.080022897 -343.94706 0 264700 -343.94706 -343.94706 -0.078496981 -0.041374325 -0.13773373 -0.05638289 -343.94706 0 264800 -343.94706 -343.94706 -9.5042247e-05 -0.00011409174 -0.00062593341 0.00045489841 -343.94706 0 264851 -343.94706 -343.94706 -5.2059004e-05 -4.1752884e-05 -7.416017e-05 -4.0263959e-05 -343.94706 0 Loop time of 0.895139 on 1 procs for 923 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.944308945 -343.947061168 -343.947061168 Force two-norm initial, final = 1.12541 1.16947e-07 Force max component initial, final = 0.903621 9.17028e-08 Final line search alpha, max atom move = 1 9.17028e-08 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68863 | 0.68863 | 0.68863 | 0.0 | 76.93 Neigh | 0.084695 | 0.084695 | 0.084695 | 0.0 | 9.46 Comm | 0.017259 | 0.017259 | 0.017259 | 0.0 | 1.93 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.03 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.10 Other | | 0.1035 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264851 -343.95823 -343.95823 -11.53418 -485.06473 411.355 39.107187 -343.95823 0 264900 -343.95923 -343.95923 0.19760598 -5.5981964 -3.4700018 9.6610162 -343.95923 0 265000 -343.95926 -343.95926 -1.6120273 -3.0714499 -0.47355461 -1.2910773 -343.95926 0 265100 -343.95926 -343.95926 4.1659885 3.4007657 2.1082753 6.9889243 -343.95926 0 265200 -343.95926 -343.95926 0.72840822 0.97553378 0.52454253 0.68514834 -343.95926 0 265300 -343.95926 -343.95926 0.010155967 0.010302834 0.011591192 0.0085738746 -343.95926 0 265400 -343.95926 -343.95926 0.00078396863 0.0026086131 0.00029797066 -0.00055467783 -343.95926 0 265500 -343.95926 -343.95926 0.00017350167 0.00087200497 -0.00093235736 0.00058085738 -343.95926 0 265577 -343.95926 -343.95926 7.8574804e-06 6.9135943e-05 -8.5518978e-05 3.9955477e-05 -343.95926 0 Loop time of 0.726141 on 1 procs for 726 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.958229409 -343.959263923 -343.959263923 Force two-norm initial, final = 0.795159 1.59401e-07 Force max component initial, final = 0.600162 1.05752e-07 Final line search alpha, max atom move = 1 1.05752e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54123 | 0.54123 | 0.54123 | 0.0 | 74.53 Neigh | 0.032419 | 0.032419 | 0.032419 | 0.0 | 4.46 Comm | 0.030177 | 0.030177 | 0.030177 | 0.0 | 4.16 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.0076642 | 0.0076642 | 0.0076642 | 0.0 | 1.06 Other | | 0.1145 | | | 15.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 265577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265577 -343.94083 -343.94083 230.00884 -213.16201 497.43542 405.75311 -343.94083 0 265600 -343.9425 -343.9425 -46.939188 -145.93532 45.319543 -40.201783 -343.9425 0 265700 -343.94265 -343.94265 -29.543616 -24.273812 -26.632853 -37.724183 -343.94265 0 265800 -343.94267 -343.94267 -0.062422278 0.0023544793 -0.0013328368 -0.18828848 -343.94267 0 265900 -343.94267 -343.94267 0.15179568 0.22796858 0.14193538 0.085483065 -343.94267 0 266000 -343.94267 -343.94267 0.0097763565 0.010626002 0.02154874 -0.0028456723 -343.94267 0 266100 -343.94267 -343.94267 0.0017977456 -6.6610524e-05 0.0079804361 -0.0025205888 -343.94267 0 266200 -343.94267 -343.94267 4.4728521e-05 0.00060019069 -6.3664283e-05 -0.00040234085 -343.94267 0 266279 -343.94267 -343.94267 -3.1489767e-05 -4.9176632e-05 -2.1045183e-05 -2.4247486e-05 -343.94267 0 Loop time of 0.966226 on 1 procs for 702 steps with 116 atoms 36.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.940828288 -343.942672647 -343.942672647 Force two-norm initial, final = 0.852413 7.35443e-08 Force max component initial, final = 0.615463 6.0883e-08 Final line search alpha, max atom move = 1 6.0883e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72106 | 0.72106 | 0.72106 | 0.0 | 74.63 Neigh | 0.065128 | 0.065128 | 0.065128 | 0.0 | 6.74 Comm | 0.063205 | 0.063205 | 0.063205 | 0.0 | 6.54 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.08 Other | | 0.1159 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266279 -343.88689 -343.88689 344.72197 152.79963 325.31777 556.04851 -343.88689 0 266300 -343.88924 -343.88924 -76.775518 -114.63403 -85.31939 -30.373129 -343.88924 0 266400 -343.88943 -343.88943 -2.0868907 -0.039368907 -4.0702919 -2.1510112 -343.88943 0 266500 -343.88943 -343.88943 -0.31261822 -0.20654562 -0.52415448 -0.20715455 -343.88943 0 266600 -343.88943 -343.88943 -0.025200635 0.055323754 -0.088584908 -0.042340751 -343.88943 0 266700 -343.88943 -343.88943 -2.4074857e-06 3.4517302e-05 -0.00029887542 0.00025713566 -343.88943 0 266752 -343.88943 -343.88943 0.0029069219 0.0030603234 0.0031014992 0.0025589431 -343.88943 0 Loop time of 0.554583 on 1 procs for 473 steps with 116 atoms 41.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.886894101 -343.88943056 -343.88943056 Force two-norm initial, final = 0.842222 6.26603e-06 Force max component initial, final = 0.688106 3.83856e-06 Final line search alpha, max atom move = 1 3.83856e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3829 | 0.3829 | 0.3829 | 0.0 | 69.04 Neigh | 0.099621 | 0.099621 | 0.099621 | 0.0 | 17.96 Comm | 0.030946 | 0.030946 | 0.030946 | 0.0 | 5.58 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.08 Other | | 0.04056 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 266752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266752 -343.84278 -343.84278 375.76148 -20.495933 515.1199 632.66049 -343.84278 0 266800 -343.84617 -343.84617 4.7388548 12.246408 -7.8069071 9.7770638 -343.84617 0 266900 -343.84628 -343.84628 13.289765 20.894062 11.725718 7.2495143 -343.84628 0 267000 -343.8463 -343.8463 6.3611791 9.5849274 1.9917056 7.5069042 -343.8463 0 267100 -343.8463 -343.8463 0.19595735 0.03856532 0.53264874 0.01665799 -343.8463 0 267200 -343.8463 -343.8463 0.0076658682 0.0084704681 0.009774249 0.0047528874 -343.8463 0 267300 -343.8463 -343.8463 1.2071351e-05 -5.4525275e-05 9.1567075e-05 -8.2774631e-07 -343.8463 0 267388 -343.8463 -343.8463 1.1779906e-05 -3.7702038e-06 3.8601482e-05 5.0844076e-07 -343.8463 0 Loop time of 0.754687 on 1 procs for 636 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.84278327 -343.846301789 -343.846301789 Force two-norm initial, final = 1.03611 4.83805e-08 Force max component initial, final = 0.783128 4.77791e-08 Final line search alpha, max atom move = 1 4.77791e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6039 | 0.6039 | 0.6039 | 0.0 | 80.02 Neigh | 0.035547 | 0.035547 | 0.035547 | 0.0 | 4.71 Comm | 0.020149 | 0.020149 | 0.020149 | 0.0 | 2.67 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.09 Other | | 0.09425 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 122 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267388 -343.7863 -343.7863 393.188 6.8787587 501.09914 671.58611 -343.7863 0 267400 -343.7894 -343.7894 106.04392 -54.586106 248.83199 123.88586 -343.7894 0 267500 -343.7901 -343.7901 -2.6605978 -3.631336 0.48282244 -4.8332798 -343.7901 0 267600 -343.79013 -343.79013 -4.0432938 -5.7743769 -0.13645293 -6.2190516 -343.79013 0 267700 -343.79013 -343.79013 0.055609582 0.089773222 0.020204065 0.056851458 -343.79013 0 267800 -343.79013 -343.79013 -0.0018122431 -0.0019723879 -0.002086196 -0.0013781455 -343.79013 0 267900 -343.79013 -343.79013 -1.2505436e-07 4.3463388e-07 2.6489749e-06 -3.4587718e-06 -343.79013 0 268000 -343.79013 -343.79013 2.7173811e-08 -1.564593e-07 2.9702391e-07 -5.9043178e-08 -343.79013 0 268100 -343.79013 -343.79013 -1.5236385e-09 -7.1941387e-10 -2.291409e-09 -1.5600928e-09 -343.79013 0 268126 -343.79013 -343.79013 2.4232965e-10 1.1393723e-10 -2.8567712e-10 8.9872884e-10 -343.79013 0 Loop time of 1.16434 on 1 procs for 738 steps with 116 atoms 33.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.786298586 -343.790130885 -343.790130885 Force two-norm initial, final = 1.06451 1.85658e-12 Force max component initial, final = 0.83157 1.11291e-12 Final line search alpha, max atom move = 1 1.11291e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80466 | 0.80466 | 0.80466 | 0.0 | 69.11 Neigh | 0.08606 | 0.08606 | 0.08606 | 0.0 | 7.39 Comm | 0.084288 | 0.084288 | 0.084288 | 0.0 | 7.24 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.07 Other | | 0.1884 | | | 16.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 268126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268126 -343.72561 -343.72561 263.84551 -130.37889 371.57416 550.34125 -343.72561 0 268200 -343.72827 -343.72827 -8.112458 -9.2706322 -7.6898818 -7.3768599 -343.72827 0 268300 -343.72831 -343.72831 -2.8410956 -1.788835 -3.1721634 -3.5622885 -343.72831 0 268400 -343.72831 -343.72831 -1.1348837 -1.9055236 0.35348028 -1.8526077 -343.72831 0 268500 -343.72831 -343.72831 0.0202684 -0.10246894 0.073839448 0.089434692 -343.72831 0 268600 -343.72831 -343.72831 0.00013770581 -0.00023831582 0.00018731138 0.00046412187 -343.72831 0 268700 -343.72831 -343.72831 -5.8631085e-06 -7.706476e-06 -3.4623547e-06 -6.4204947e-06 -343.72831 0 268800 -343.72831 -343.72831 2.9628474e-07 4.5663058e-07 2.5901577e-07 1.7320788e-07 -343.72831 0 268871 -343.72831 -343.72831 -3.034893e-09 -7.631853e-09 3.3394786e-09 -4.8123047e-09 -343.72831 0 Loop time of 0.757867 on 1 procs for 745 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.725607936 -343.728312231 -343.728312231 Force two-norm initial, final = 0.860886 6.05507e-11 Force max component initial, final = 0.681677 1.17366e-11 Final line search alpha, max atom move = 1 1.17366e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58898 | 0.58898 | 0.58898 | 0.0 | 77.71 Neigh | 0.028895 | 0.028895 | 0.028895 | 0.0 | 3.81 Comm | 0.027891 | 0.027891 | 0.027891 | 0.0 | 3.68 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.10 Other | | 0.1111 | | | 14.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 268871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268871 -343.66728 -343.66728 58.634281 -305.9317 141.72125 340.11329 -343.66728 0 268900 -343.66838 -343.66838 -26.91967 -35.251151 -21.972068 -23.535792 -343.66838 0 269000 -343.66845 -343.66845 2.235876 0.10311959 18.553385 -11.948877 -343.66845 0 269100 -343.66845 -343.66845 1.4964086 1.2232262 1.2623875 2.003612 -343.66845 0 269200 -343.66846 -343.66846 0.24661977 0.82361931 0.17548472 -0.25924471 -343.66846 0 269300 -343.66846 -343.66846 -0.00014238395 0.00037759124 -0.0018345999 0.0010298568 -343.66846 0 269400 -343.66846 -343.66846 -1.0652778e-05 -1.0858058e-05 -1.1233352e-05 -9.8669241e-06 -343.66846 0 269500 -343.66846 -343.66846 -1.6557514e-08 7.4777792e-08 2.8319748e-07 -4.0764781e-07 -343.66846 0 269600 -343.66846 -343.66846 -3.580987e-10 -1.7606702e-09 6.8918547e-10 -2.8113561e-12 -343.66846 0 269683 -343.66846 -343.66846 -1.7272259e-09 3.6344793e-11 -1.6885498e-09 -3.5294728e-09 -343.66846 0 Loop time of 1.15232 on 1 procs for 812 steps with 116 atoms 33.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.667276496 -343.66845543 -343.66845543 Force two-norm initial, final = 0.606657 5.70039e-12 Force max component initial, final = 0.421382 4.37213e-12 Final line search alpha, max atom move = 1 4.37213e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90303 | 0.90303 | 0.90303 | 0.0 | 78.37 Neigh | 0.097872 | 0.097872 | 0.097872 | 0.0 | 8.49 Comm | 0.041426 | 0.041426 | 0.041426 | 0.0 | 3.59 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.07 Other | | 0.1091 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 269683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269683 -343.61611 -343.61611 -100.33716 -391.85249 -68.447877 159.28889 -343.61611 0 269700 -343.6164 -343.6164 -8.2572839 -0.96081633 4.1676507 -27.978686 -343.6164 0 269800 -343.61643 -343.61643 2.003945 2.2877865 2.2955722 1.4284763 -343.61643 0 269900 -343.61644 -343.61644 0.2976776 0.29374562 0.27689173 0.32239543 -343.61644 0 270000 -343.61644 -343.61644 0.039491274 0.040281434 0.068960161 0.0092322276 -343.61644 0 270100 -343.61644 -343.61644 2.5191712e-05 0.0024768206 -0.0019972677 -0.00040397777 -343.61644 0 270200 -343.61644 -343.61644 1.9830757e-05 2.6034119e-06 4.5024232e-05 1.1864626e-05 -343.61644 0 270300 -343.61644 -343.61644 -5.3766761e-10 -2.2960453e-08 -8.6358452e-09 2.9983296e-08 -343.61644 0 270305 -343.61644 -343.61644 1.1931568e-07 1.6747946e-07 7.1150473e-08 1.1931711e-07 -343.61644 0 Loop time of 0.946723 on 1 procs for 622 steps with 116 atoms 33.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.616111366 -343.616435875 -343.616435875 Force two-norm initial, final = 0.534282 2.93989e-10 Force max component initial, final = 0.485513 2.07555e-10 Final line search alpha, max atom move = 1 2.07555e-10 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73798 | 0.73798 | 0.73798 | 0.0 | 77.95 Neigh | 0.05152 | 0.05152 | 0.05152 | 0.0 | 5.44 Comm | 0.013599 | 0.013599 | 0.013599 | 0.0 | 1.44 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.07 Other | | 0.1427 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 270305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270305 -343.57563 -343.57563 -133.88085 -342.83487 -142.88728 84.079588 -343.57563 0 270400 -343.57573 -343.57573 -0.079964083 0.045719708 -0.11908464 -0.16652732 -343.57573 0 270500 -343.57573 -343.57573 -5.5824404e-05 -0.07522068 0.034383718 0.040669488 -343.57573 0 270600 -343.57573 -343.57573 -0.0015003057 -0.0024789549 -0.0014059434 -0.00061601871 -343.57573 0 270700 -343.57573 -343.57573 -0.00031439672 -0.00034639931 0.00013745378 -0.00073424462 -343.57573 0 270800 -343.57573 -343.57573 -1.8231949e-06 -1.8963522e-06 -1.8924802e-06 -1.6807522e-06 -343.57573 0 270871 -343.57573 -343.57573 -4.3720942e-08 -9.4751477e-08 -1.4489082e-08 -2.1922265e-08 -343.57573 0 Loop time of 0.757685 on 1 procs for 566 steps with 116 atoms 32.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.575626049 -343.575733711 -343.575733711 Force two-norm initial, final = 0.472595 1.24792e-10 Force max component initial, final = 0.424741 1.17401e-10 Final line search alpha, max atom move = 1 1.17401e-10 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59949 | 0.59949 | 0.59949 | 0.0 | 79.12 Neigh | 0.027955 | 0.027955 | 0.027955 | 0.0 | 3.69 Comm | 0.010818 | 0.010818 | 0.010818 | 0.0 | 1.43 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.07 Other | | 0.1188 | | | 15.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270871 -343.5488 -343.5488 -84.836933 -213.56101 -110.41669 69.466902 -343.5488 0 270900 -343.54885 -343.54885 -3.1702216 -1.9601874 -2.8216698 -4.7288075 -343.54885 0 271000 -343.54885 -343.54885 0.81095849 0.44287782 1.0999005 0.89009714 -343.54885 0 271100 -343.54885 -343.54885 0.0059871683 0.042427026 -0.18598655 0.16152103 -343.54885 0 271200 -343.54885 -343.54885 -0.016664473 -0.0489562 -0.019199701 0.018162481 -343.54885 0 271300 -343.54885 -343.54885 -0.00043907089 0.00084090836 -0.0039403627 0.0017822417 -343.54885 0 271400 -343.54885 -343.54885 -2.205471e-06 7.2724694e-06 3.0137043e-06 -1.6902587e-05 -343.54885 0 271500 -343.54885 -343.54885 -2.1978996e-07 -5.1147245e-07 -4.6583021e-07 3.1793279e-07 -343.54885 0 271568 -343.54885 -343.54885 -1.1220168e-08 -1.3702741e-08 -8.5824203e-10 -1.9099521e-08 -343.54885 0 Loop time of 0.892408 on 1 procs for 697 steps with 116 atoms 33.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.548800311 -343.548853527 -343.548853527 Force two-norm initial, final = 0.310651 3.49699e-11 Force max component initial, final = 0.26455 2.36553e-11 Final line search alpha, max atom move = 1 2.36553e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73096 | 0.73096 | 0.73096 | 0.0 | 81.91 Neigh | 0.0066037 | 0.0066037 | 0.0066037 | 0.0 | 0.74 Comm | 0.048128 | 0.048128 | 0.048128 | 0.0 | 5.39 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.09 Other | | 0.1057 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 271568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271568 -343.53887 -343.53887 -20.252269 -71.123834 -38.09557 48.462596 -343.53887 0 271600 -343.53888 -343.53888 -0.73364772 -1.559509 -1.5341697 0.89273549 -343.53888 0 271700 -343.53889 -343.53889 -0.19916189 -0.19389452 -0.17980735 -0.2237838 -343.53889 0 271800 -343.53889 -343.53889 -0.18720107 -0.28694032 -0.10271066 -0.17195223 -343.53889 0 271900 -343.53889 -343.53889 -0.060870897 -0.0078255444 -0.14986846 -0.024918687 -343.53889 0 272000 -343.53889 -343.53889 -0.0045448274 -0.0034882143 0.0042425639 -0.014388832 -343.53889 0 272100 -343.53889 -343.53889 1.5475892e-05 0.00057163215 0.0059591715 -0.006484376 -343.53889 0 272200 -343.53889 -343.53889 -3.7840287e-05 -3.8297343e-05 -4.111483e-05 -3.4108688e-05 -343.53889 0 272290 -343.53889 -343.53889 -3.7404264e-07 -4.6948504e-07 -3.0302184e-07 -3.4962104e-07 -343.53889 0 Loop time of 0.936527 on 1 procs for 722 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.538867632 -343.538885499 -343.538885499 Force two-norm initial, final = 0.117394 1.54545e-09 Force max component initial, final = 0.0880979 5.81544e-10 Final line search alpha, max atom move = 1 5.81544e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81044 | 0.81044 | 0.81044 | 0.0 | 86.54 Neigh | 0.004003 | 0.004003 | 0.004003 | 0.0 | 0.43 Comm | 0.053322 | 0.053322 | 0.053322 | 0.0 | 5.69 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.07 Other | | 0.06791 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272290 -343.54735 -343.54735 35.752869 62.505503 33.934795 10.818309 -343.54735 0 272300 -343.54736 -343.54736 -2.196001 -2.8985252 2.6096969 -6.2991746 -343.54736 0 272400 -343.54736 -343.54736 0.16489298 0.20207868 0.26171546 0.030884818 -343.54736 0 272500 -343.54736 -343.54736 0.084998205 0.035384676 0.094607752 0.12500219 -343.54736 0 272600 -343.54736 -343.54736 0.048954306 0.050397778 0.012275232 0.08418991 -343.54736 0 272700 -343.54736 -343.54736 0.017519569 0.00752892 -0.068062623 0.11309241 -343.54736 0 272800 -343.54736 -343.54736 -0.0074486326 0.0051355758 -0.025228235 -0.0022532385 -343.54736 0 272900 -343.54736 -343.54736 0.0030510675 -0.018794419 0.027087292 0.00086032906 -343.54736 0 273000 -343.54736 -343.54736 0.0065342944 0.018923835 0.0098075732 -0.0091285253 -343.54736 0 273100 -343.54736 -343.54736 0.00018478074 0.00012129912 0.0010602258 -0.00062718271 -343.54736 0 273200 -343.54736 -343.54736 2.3876353e-08 8.9942888e-08 -6.3410054e-10 -1.7679727e-08 -343.54736 0 273300 -343.54736 -343.54736 1.2185375e-08 2.0128152e-08 1.2619774e-08 3.8081996e-09 -343.54736 0 273400 -343.54736 -343.54736 -1.48801e-09 -1.7653411e-09 -1.9693114e-09 -7.2937751e-10 -343.54736 0 273408 -343.54736 -343.54736 -1.9167074e-09 -2.6900552e-09 -2.8549817e-09 -2.0508526e-10 -343.54736 0 Loop time of 1.47315 on 1 procs for 1118 steps with 116 atoms 33.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.547354256 -343.547362694 -343.547362694 Force two-norm initial, final = 0.0898101 5.41119e-12 Force max component initial, final = 0.0774212 3.53636e-12 Final line search alpha, max atom move = 1 3.53636e-12 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2579 | 1.2579 | 1.2579 | 0.0 | 85.39 Neigh | 0.031323 | 0.031323 | 0.031323 | 0.0 | 2.13 Comm | 0.040478 | 0.040478 | 0.040478 | 0.0 | 2.75 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.02 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.07 Other | | 0.142 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 273408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273408 -343.57283 -343.57283 98.673417 202.55968 106.22509 -12.764514 -343.57283 0 273500 -343.57286 -343.57286 -0.14556023 -0.14018703 -0.28593648 -0.010557181 -343.57286 0 273600 -343.57286 -343.57286 0.058903591 -0.021350955 -0.10525757 0.3033193 -343.57286 0 273700 -343.57286 -343.57286 0.0034579055 0.0026161474 -0.011449819 0.019207388 -343.57286 0 273800 -343.57286 -343.57286 -0.013089289 -0.0079607712 -0.012788554 -0.018518541 -343.57286 0 273834 -343.57286 -343.57286 -8.2749023e-05 0.00053410828 -0.0018474181 0.0010650627 -343.57286 0 Loop time of 0.576833 on 1 procs for 426 steps with 116 atoms 34.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.572829399 -343.572857618 -343.572857618 Force two-norm initial, final = 0.284152 2.73933e-06 Force max component initial, final = 0.250905 2.28848e-06 Final line search alpha, max atom move = 1 2.28848e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42686 | 0.42686 | 0.42686 | 0.0 | 74.00 Neigh | 0.021282 | 0.021282 | 0.021282 | 0.0 | 3.69 Comm | 0.060234 | 0.060234 | 0.060234 | 0.0 | 10.44 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.08 Other | | 0.06792 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 273834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273834 -343.6122 -343.6122 152.34962 334.86783 147.31079 -25.129769 -343.6122 0 273900 -343.61227 -343.61227 -0.026573518 -0.14756363 -0.054514828 0.1223579 -343.61227 0 274000 -343.61227 -343.61227 -0.055231887 0.026455558 -0.051967198 -0.14018402 -343.61227 0 274100 -343.61227 -343.61227 -0.026572312 0.012415052 -0.090852664 -0.0012793225 -343.61227 0 274162 -343.61227 -343.61227 -0.037337238 -0.056251122 -0.071694226 0.015933632 -343.61227 0 Loop time of 0.427676 on 1 procs for 328 steps with 116 atoms 32.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.612198458 -343.612267805 -343.612267805 Force two-norm initial, final = 0.454714 0.000130964 Force max component initial, final = 0.414828 8.88238e-05 Final line search alpha, max atom move = 1 8.88238e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34065 | 0.34065 | 0.34065 | 0.0 | 79.65 Neigh | 0.0017016 | 0.0017016 | 0.0017016 | 0.0 | 0.40 Comm | 0.022238 | 0.022238 | 0.022238 | 0.0 | 5.20 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.07 Other | | 0.0627 | | | 14.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 274162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274162 -343.66271 -343.66271 123.39612 384.14946 83.489652 -97.450746 -343.66271 0 274200 -343.66293 -343.66293 1.017027 0.5336726 -0.050513123 2.5679215 -343.66293 0 274300 -343.66293 -343.66293 0.46865522 1.1443549 0.42341535 -0.1618046 -343.66293 0 274400 -343.66293 -343.66293 0.87641789 2.5339386 -0.099296618 0.19461167 -343.66293 0 274500 -343.66293 -343.66293 0.25440051 0.23988989 -0.27392539 0.79723705 -343.66293 0 274600 -343.66293 -343.66293 -0.1520732 -0.17314603 0.065303394 -0.34837695 -343.66293 0 274620 -343.66293 -343.66293 -0.1239084 -0.17229477 -0.11534762 -0.084082825 -343.66293 0 Loop time of 0.642149 on 1 procs for 458 steps with 116 atoms 34.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.662710175 -343.662931664 -343.662931664 Force two-norm initial, final = 0.504245 0.000304676 Force max component initial, final = 0.475943 0.000213426 Final line search alpha, max atom move = 1 0.000213426 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48192 | 0.48192 | 0.48192 | 0.0 | 75.05 Neigh | 0.040844 | 0.040844 | 0.040844 | 0.0 | 6.36 Comm | 0.0091839 | 0.0091839 | 0.0091839 | 0.0 | 1.43 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.07 Other | | 0.1096 | | | 17.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 274620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274620 -343.72028 -343.72028 -32.705073 287.83641 -117.53615 -268.41548 -343.72028 0 274700 -343.72115 -343.72115 -4.4774693 -2.1752553 -6.0590901 -5.1980624 -343.72115 0 274800 -343.72116 -343.72116 -1.6872648 -0.61493141 -1.9778593 -2.4690036 -343.72116 0 274900 -343.72116 -343.72116 -0.3251384 -0.27089264 -0.60641881 -0.098103744 -343.72116 0 275000 -343.72116 -343.72116 -7.9449402e-05 0.011053033 -0.032148285 0.020856903 -343.72116 0 275100 -343.72116 -343.72116 -0.00016455604 -0.00016956781 -0.00022034579 -0.00010375452 -343.72116 0 275129 -343.72116 -343.72116 -0.00022633024 -0.00025609735 -0.00023186166 -0.0001910317 -343.72116 0 Loop time of 0.77238 on 1 procs for 509 steps with 116 atoms 34.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.72028192 -343.721157603 -343.721157603 Force two-norm initial, final = 0.520846 4.9187e-07 Force max component initial, final = 0.356656 3.17225e-07 Final line search alpha, max atom move = 1 3.17225e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60743 | 0.60743 | 0.60743 | 0.0 | 78.64 Neigh | 0.042129 | 0.042129 | 0.042129 | 0.0 | 5.45 Comm | 0.011379 | 0.011379 | 0.011379 | 0.0 | 1.47 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.07 Other | | 0.1108 | | | 14.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275129 -343.77868 -343.77868 -250.34131 90.685916 -362.67112 -479.03873 -343.77868 0 275200 -343.78083 -343.78083 9.4553991 1.6068841 16.272471 10.486842 -343.78083 0 275300 -343.78087 -343.78087 0.7207373 -1.3719286 1.3184039 2.2157366 -343.78087 0 275400 -343.78088 -343.78088 -0.021985582 -0.28505234 1.1677299 -0.94863428 -343.78088 0 275500 -343.78088 -343.78088 0.25515038 0.35176714 0.16882695 0.24485703 -343.78088 0 275600 -343.78088 -343.78088 -0.00014811969 0.02114836 -0.035831541 0.014238822 -343.78088 0 275649 -343.78088 -343.78088 -0.0013096568 -0.0007175288 -0.0022567965 -0.00095464498 -343.78088 0 Loop time of 0.775229 on 1 procs for 520 steps with 116 atoms 32.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.778682842 -343.780876348 -343.780876348 Force two-norm initial, final = 0.773748 3.74151e-06 Force max component initial, final = 0.593559 2.79654e-06 Final line search alpha, max atom move = 1 2.79654e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51906 | 0.51906 | 0.51906 | 0.0 | 66.96 Neigh | 0.067276 | 0.067276 | 0.067276 | 0.0 | 8.68 Comm | 0.022841 | 0.022841 | 0.022841 | 0.0 | 2.95 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.06 Other | | 0.1655 | | | 21.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 275649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275649 -343.83135 -343.83135 -377.36353 -39.02659 -499.07346 -593.99055 -343.83135 0 275700 -343.83438 -343.83438 -11.450097 -6.9245447 -19.920528 -7.5052184 -343.83438 0 275800 -343.83447 -343.83447 -0.5296133 -0.16420965 0.055383854 -1.4800141 -343.83447 0 275900 -343.83447 -343.83447 -0.28557913 -0.68621927 -0.48099021 0.31047209 -343.83447 0 276000 -343.83447 -343.83447 -0.20987123 0.040820707 -0.39084866 -0.27958574 -343.83447 0 276100 -343.83447 -343.83447 0.0097097769 0.016106917 0.026829315 -0.013806902 -343.83447 0 276200 -343.83447 -343.83447 -0.0018799436 -0.0043794486 -0.0018587216 0.0005983395 -343.83447 0 276300 -343.83447 -343.83447 0.0005209596 0.00076717295 0.00038738521 0.00040832065 -343.83447 0 276345 -343.83447 -343.83447 -5.6851905e-05 -0.00027690816 -0.0001333646 0.00023971704 -343.83447 0 Loop time of 1.03394 on 1 procs for 696 steps with 116 atoms 33.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.831345859 -343.834474644 -343.834474644 Force two-norm initial, final = 0.985569 4.93115e-07 Force max component initial, final = 0.735839 3.42857e-07 Final line search alpha, max atom move = 1 3.42857e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75258 | 0.75258 | 0.75258 | 0.0 | 72.79 Neigh | 0.02938 | 0.02938 | 0.02938 | 0.0 | 2.84 Comm | 0.015793 | 0.015793 | 0.015793 | 0.0 | 1.53 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.07 Other | | 0.2353 | | | 22.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 276345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276345 -343.87234 -343.87234 -357.01272 -0.025195753 -506.57522 -564.43775 -343.87234 0 276400 -343.87515 -343.87515 -39.565352 -56.466631 30.173779 -92.403204 -343.87515 0 276500 -343.8752 -343.8752 -0.91804684 -0.34049778 -0.73387768 -1.6797651 -343.8752 0 276600 -343.87521 -343.87521 2.8868954 2.8406373 4.3083253 1.5117236 -343.87521 0 276700 -343.87521 -343.87521 -0.16686721 0.21739551 -0.23288576 -0.48511139 -343.87521 0 276800 -343.87521 -343.87521 0.00064800367 0.0007081596 -0.00033130376 0.0015671552 -343.87521 0 276887 -343.87521 -343.87521 -3.0148843e-06 -2.4355671e-06 -3.4196887e-06 -3.189397e-06 -343.87521 0 Loop time of 0.863601 on 1 procs for 542 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.872340157 -343.875206255 -343.875206255 Force two-norm initial, final = 0.960562 8.53076e-09 Force max component initial, final = 0.699014 4.23548e-09 Final line search alpha, max atom move = 1 4.23548e-09 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63234 | 0.63234 | 0.63234 | 0.0 | 73.22 Neigh | 0.079475 | 0.079475 | 0.079475 | 0.0 | 9.20 Comm | 0.032278 | 0.032278 | 0.032278 | 0.0 | 3.74 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.07 Other | | 0.1188 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 276887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276887 -343.89531 -343.89531 -245.43548 175.358 -473.32392 -438.34053 -343.89531 0 276900 -343.89687 -343.89687 -116.43614 46.610928 24.222575 -420.14191 -343.89687 0 277000 -343.8972 -343.8972 -1.234397 -6.4350934 -7.6044159 10.336318 -343.8972 0 277100 -343.8972 -343.8972 0.12491799 0.80286111 -0.24275021 -0.18535692 -343.8972 0 277200 -343.8972 -343.8972 -0.70189487 -0.76982282 -1.2927452 -0.043116616 -343.8972 0 277300 -343.8972 -343.8972 0.030695609 0.071305784 0.066568874 -0.04578783 -343.8972 0 277400 -343.8972 -343.8972 0.00037782947 0.00036683438 -0.00020691641 0.00097357044 -343.8972 0 277500 -343.8972 -343.8972 -2.5023095e-05 -2.2977899e-05 -2.4230589e-05 -2.7860798e-05 -343.8972 0 277600 -343.8972 -343.8972 -4.0145752e-07 -1.3797087e-07 -6.4368515e-07 -4.2271655e-07 -343.8972 0 277700 -343.8972 -343.8972 1.2915143e-08 5.727009e-09 2.4307654e-08 8.7107654e-09 -343.8972 0 277800 -343.8972 -343.8972 5.7268885e-09 6.1227402e-09 4.3116863e-09 6.7462389e-09 -343.8972 0 277818 -343.8972 -343.8972 1.4235843e-09 2.2201229e-09 1.2466614e-09 8.0396854e-10 -343.8972 0 Loop time of 1.39134 on 1 procs for 931 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.895312088 -343.897202062 -343.897202062 Force two-norm initial, final = 0.84228 3.86803e-12 Force max component initial, final = 0.586008 2.74702e-12 Final line search alpha, max atom move = 1 2.74702e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1653 | 1.1653 | 1.1653 | 0.0 | 83.75 Neigh | 0.059777 | 0.059777 | 0.059777 | 0.0 | 4.30 Comm | 0.043041 | 0.043041 | 0.043041 | 0.0 | 3.09 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.07 Other | | 0.1221 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 277818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277818 -343.89397 -343.89397 -72.276598 419.96048 -421.49856 -215.29171 -343.89397 0 277900 -343.89482 -343.89482 -1.6899929 -1.242156 -1.9864335 -1.8413893 -343.89482 0 278000 -343.89483 -343.89483 -3.6081817 -3.6278209 -3.7980738 -3.3986503 -343.89483 0 278100 -343.89483 -343.89483 0.43997924 0.2642336 0.52233982 0.5333643 -343.89483 0 278200 -343.89483 -343.89483 0.017053875 -0.016522963 0.10185702 -0.034172435 -343.89483 0 278300 -343.89483 -343.89483 0.010469051 -0.0032255832 0.049246162 -0.014613425 -343.89483 0 278400 -343.89483 -343.89483 0.00060756958 -0.0037524376 0.0037362889 0.0018388574 -343.89483 0 278500 -343.89483 -343.89483 8.0332765e-05 -0.00062637402 -0.00033076157 0.0011981339 -343.89483 0 278600 -343.89483 -343.89483 -4.3323946e-08 -2.9565093e-08 -3.8706351e-08 -6.1700396e-08 -343.89483 0 278691 -343.89483 -343.89483 -4.1099931e-10 -1.1510271e-09 2.4605388e-09 -2.5425096e-09 -343.89483 0 Loop time of 1.22738 on 1 procs for 873 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.893965805 -343.894833673 -343.894833673 Force two-norm initial, final = 0.788268 5.36821e-12 Force max component initial, final = 0.521743 3.14739e-12 Final line search alpha, max atom move = 1 3.14739e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0209 | 1.0209 | 1.0209 | 0.0 | 83.17 Neigh | 0.036767 | 0.036767 | 0.036767 | 0.0 | 3.00 Comm | 0.057247 | 0.057247 | 0.057247 | 0.0 | 4.66 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.07 Other | | 0.1114 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 278691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278691 -343.86291 -343.86291 148.49221 630.02447 -343.39667 158.84885 -343.86291 0 278700 -343.86409 -343.86409 7.6153541 35.583573 -19.196113 6.458603 -343.86409 0 278800 -343.86428 -343.86428 2.605799 14.624489 7.3527491 -14.159841 -343.86428 0 278900 -343.86429 -343.86429 -3.003881 -1.5166994 -4.2989473 -3.1959963 -343.86429 0 279000 -343.8643 -343.8643 -1.4254749 -5.5370688 7.1351793 -5.8745353 -343.8643 0 279100 -343.86431 -343.86431 0.012341039 0.094463393 -0.027356065 -0.030084211 -343.86431 0 279200 -343.86431 -343.86431 0.00017355886 -0.00039926814 0.0011662956 -0.00024635089 -343.86431 0 279300 -343.86431 -343.86431 -1.4097618e-06 -6.870308e-05 8.2646954e-05 -1.817316e-05 -343.86431 0 279400 -343.86431 -343.86431 5.3293834e-08 -1.4694192e-08 3.2841596e-06 -3.1095839e-06 -343.86431 0 279406 -343.86431 -343.86431 -1.1366287e-06 -3.2630319e-06 4.9791238e-06 -5.1259779e-06 -343.86431 0 Loop time of 1.10066 on 1 procs for 715 steps with 116 atoms 31.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.862908526 -343.864307518 -343.864307518 Force two-norm initial, final = 0.917898 9.82682e-09 Force max component initial, final = 0.779821 6.34555e-09 Final line search alpha, max atom move = 1 6.34555e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78444 | 0.78444 | 0.78444 | 0.0 | 71.27 Neigh | 0.0587 | 0.0587 | 0.0587 | 0.0 | 5.33 Comm | 0.038768 | 0.038768 | 0.038768 | 0.0 | 3.52 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.06 Other | | 0.2178 | | | 19.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 279406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279406 -343.80713 -343.80713 281.61268 617.88921 -270.01375 496.96259 -343.80713 0 279500 -343.81005 -343.81005 11.509841 -7.2869228 6.3479662 35.46848 -343.81005 0 279600 -343.81007 -343.81007 6.159452 2.4421493 9.9273788 6.1088279 -343.81007 0 279700 -343.81007 -343.81007 1.4002231 1.291937 1.1750445 1.7336876 -343.81007 0 279800 -343.81007 -343.81007 -0.0079723198 0.02617973 -0.048478875 -0.0016178139 -343.81007 0 279900 -343.81007 -343.81007 0.037216653 0.021487703 0.017388329 0.072773928 -343.81007 0 280000 -343.81007 -343.81007 0.16197015 0.063223303 0.17222715 0.25046 -343.81007 0 280100 -343.81007 -343.81007 0.09874506 0.076123271 0.10081684 0.11929507 -343.81007 0 280200 -343.81007 -343.81007 -0.0027764713 0.0035751152 -0.0042923169 -0.0076122122 -343.81007 0 280300 -343.81007 -343.81007 -0.00019477466 3.6141251e-05 -0.0011394451 0.0005189799 -343.81007 0 280359 -343.81007 -343.81007 -1.8806822e-05 -9.8816407e-05 0.00015223561 -0.00010983967 -343.81007 0 Loop time of 1.257 on 1 procs for 953 steps with 116 atoms 36.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.807127009 -343.810074859 -343.810074859 Force two-norm initial, final = 1.05567 2.64102e-07 Force max component initial, final = 0.764896 1.88594e-07 Final line search alpha, max atom move = 1 1.88594e-07 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0351 | 1.0351 | 1.0351 | 0.0 | 82.35 Neigh | 0.082212 | 0.082212 | 0.082212 | 0.0 | 6.54 Comm | 0.029692 | 0.029692 | 0.029692 | 0.0 | 2.36 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.07 Other | | 0.1088 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280359 -343.73972 -343.73972 258.7067 365.45978 -216.50307 627.16339 -343.73972 0 280400 -343.74345 -343.74345 -7.9098592 -9.5751797 -10.44092 -3.7134785 -343.74345 0 280500 -343.74358 -343.74358 -0.99283934 -4.5459349 1.8782269 -0.31081002 -343.74358 0 280600 -343.74358 -343.74358 -0.27133469 -0.18342641 0.1136868 -0.74426446 -343.74358 0 280700 -343.74358 -343.74358 0.11287356 0.011489208 0.32538631 0.0017451537 -343.74358 0 280800 -343.74358 -343.74358 0.0017886093 0.045292472 -0.023069161 -0.016857483 -343.74358 0 280840 -343.74358 -343.74358 -0.00063768433 0.0019536817 -0.0002921193 -0.0035746154 -343.74358 0 Loop time of 0.514938 on 1 procs for 481 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.739719677 -343.743578831 -343.743578831 Force two-norm initial, final = 0.968095 9.95205e-06 Force max component initial, final = 0.776565 4.42602e-06 Final line search alpha, max atom move = 1 4.42602e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39588 | 0.39588 | 0.39588 | 0.0 | 76.88 Neigh | 0.054933 | 0.054933 | 0.054933 | 0.0 | 10.67 Comm | 0.010758 | 0.010758 | 0.010758 | 0.0 | 2.09 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.03 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.08 Other | | 0.05278 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 114 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280840 -343.66238 -343.66238 142.94984 -44.538315 -154.98168 628.36951 -343.66238 0 280900 -343.6658 -343.6658 22.123322 -12.757166 98.424067 -19.296936 -343.6658 0 281000 -343.66587 -343.66587 -0.1356738 0.52006733 -0.38579921 -0.54128952 -343.66587 0 281100 -343.66587 -343.66587 -0.48866944 -0.47157734 -0.4359204 -0.55851057 -343.66587 0 281200 -343.66587 -343.66587 -0.012410676 -0.008993742 -0.01951084 -0.0087274448 -343.66587 0 281300 -343.66587 -343.66587 -0.0065612811 -0.0073713513 0.031090858 -0.04340335 -343.66587 0 281355 -343.66587 -343.66587 -2.4370409e-05 -0.0006185984 -0.00035801324 0.00090350042 -343.66587 0 Loop time of 0.550736 on 1 procs for 515 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.662381961 -343.66587347 -343.66587347 Force two-norm initial, final = 0.837503 1.51284e-06 Force max component initial, final = 0.778226 1.1187e-06 Final line search alpha, max atom move = 1 1.1187e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40085 | 0.40085 | 0.40085 | 0.0 | 72.78 Neigh | 0.057676 | 0.057676 | 0.057676 | 0.0 | 10.47 Comm | 0.02074 | 0.02074 | 0.02074 | 0.0 | 3.77 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.09 Other | | 0.07089 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 281355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281355 -343.56391 -343.56391 22.298506 -446.5179 -108.99324 622.40667 -343.56391 0 281400 -343.56712 -343.56712 26.935064 47.257038 40.367731 -6.8195773 -343.56712 0 281500 -343.56723 -343.56723 -2.3354157 -4.9449829 -0.25377649 -1.8074877 -343.56723 0 281600 -343.56724 -343.56724 -1.1404447 -1.3429221 -0.7409448 -1.3374672 -343.56724 0 281700 -343.56724 -343.56724 -0.21630478 -0.41895951 0.19912797 -0.4290828 -343.56724 0 281800 -343.56724 -343.56724 0.0040575704 -0.0093002844 0.0063346136 0.015138382 -343.56724 0 281900 -343.56724 -343.56724 0.0030416715 0.0044841799 0.0030339041 0.0016069305 -343.56724 0 282000 -343.56724 -343.56724 0.00013161139 0.00066914688 5.1425354e-05 -0.00032573805 -343.56724 0 282070 -343.56724 -343.56724 2.3874322e-07 7.7755508e-06 -6.3126325e-06 -7.4668862e-07 -343.56724 0 Loop time of 0.735548 on 1 procs for 715 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.563907592 -343.567237624 -343.567237624 Force two-norm initial, final = 0.985106 1.71502e-08 Force max component initial, final = 0.770909 9.63555e-09 Final line search alpha, max atom move = 1 9.63555e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53963 | 0.53963 | 0.53963 | 0.0 | 73.37 Neigh | 0.041016 | 0.041016 | 0.041016 | 0.0 | 5.58 Comm | 0.047055 | 0.047055 | 0.047055 | 0.0 | 6.40 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.09 Other | | 0.107 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282070 -343.44502 -343.44502 -35.27089 -653.77301 -103.98333 651.94366 -343.44502 0 282100 -343.44841 -343.44841 -21.091742 -9.5183293 -47.904649 -5.8522467 -343.44841 0 282200 -343.44866 -343.44866 8.8039615 24.901111 -4.8173027 6.3280763 -343.44866 0 282300 -343.44868 -343.44868 -0.84144765 -0.66560281 0.51637144 -2.3751116 -343.44868 0 282400 -343.44868 -343.44868 0.22032428 0.25704508 0.36157027 0.042357498 -343.44868 0 282500 -343.44868 -343.44868 -0.0025111346 0.00076528363 -0.0041742391 -0.0041244483 -343.44868 0 282600 -343.44868 -343.44868 -6.750368e-05 -0.00013627421 3.6721765e-05 -0.00010295859 -343.44868 0 282700 -343.44868 -343.44868 -1.8352834e-07 1.5383371e-07 6.3716213e-08 -7.6813494e-07 -343.44868 0 282797 -343.44868 -343.44868 7.9375349e-09 -5.7353251e-07 1.2620173e-07 4.7114338e-07 -343.44868 0 Loop time of 0.71823 on 1 procs for 727 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.445021385 -343.448677267 -343.448677267 Force two-norm initial, final = 1.17366 9.836e-10 Force max component initial, final = 0.809742 7.10806e-10 Final line search alpha, max atom move = 1 7.10806e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50261 | 0.50261 | 0.50261 | 0.0 | 69.98 Neigh | 0.080086 | 0.080086 | 0.080086 | 0.0 | 11.15 Comm | 0.041288 | 0.041288 | 0.041288 | 0.0 | 5.75 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.09 Other | | 0.0934 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282797 -343.32224 -343.32224 -30.04271 -659.34802 -111.90713 681.12702 -343.32224 0 282800 -343.32297 -343.32297 36.035952 266.29502 -202.4123 44.225137 -343.32297 0 282900 -343.32596 -343.32596 -3.2031017 -12.705621 4.1271622 -1.0308467 -343.32596 0 283000 -343.326 -343.326 4.8435974 5.0525732 7.0239895 2.4542294 -343.326 0 283100 -343.326 -343.326 0.44134202 0.76638482 0.060283112 0.49735812 -343.326 0 283200 -343.326 -343.326 -0.016928034 0.01577216 -0.13789826 0.071341996 -343.326 0 283300 -343.326 -343.326 0.0049917708 -0.019572026 0.038381413 -0.0038340753 -343.326 0 283400 -343.326 -343.326 -0.015035552 -0.0036348146 -0.026842424 -0.014629416 -343.326 0 283500 -343.326 -343.326 -6.2144821e-05 -0.0011709106 0.00093162691 5.2849251e-05 -343.326 0 283600 -343.326 -343.326 1.3034308e-08 5.207191e-07 5.2428278e-07 -1.005899e-06 -343.326 0 283700 -343.326 -343.326 -6.0787674e-08 -4.4593793e-08 -5.027976e-08 -8.7489469e-08 -343.326 0 283800 -343.326 -343.326 -6.5155373e-10 -4.3723869e-09 9.230484e-10 1.4946773e-09 -343.326 0 283803 -343.326 -343.326 1.1147367e-09 6.0582651e-10 1.5965131e-09 1.1418704e-09 -343.326 0 Loop time of 1.04249 on 1 procs for 1006 steps with 116 atoms 42.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.322235236 -343.326000421 -343.326000421 Force two-norm initial, final = 1.20499 2.83642e-12 Force max component initial, final = 0.843592 1.97701e-12 Final line search alpha, max atom move = 1 1.97701e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79582 | 0.79582 | 0.79582 | 0.0 | 76.34 Neigh | 0.038059 | 0.038059 | 0.038059 | 0.0 | 3.65 Comm | 0.050484 | 0.050484 | 0.050484 | 0.0 | 4.84 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.08 Other | | 0.1571 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 283803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283803 -343.20881 -343.20881 21.921095 -543.32986 -96.745551 705.8387 -343.20881 0 283900 -343.21251 -343.21251 4.5148338 10.555235 -8.1412148 11.130481 -343.21251 0 284000 -343.21256 -343.21256 -0.45652947 -0.2575149 -0.65697826 -0.45509525 -343.21256 0 284100 -343.21256 -343.21256 -0.073306323 0.19102183 -0.32925044 -0.081690361 -343.21256 0 284200 -343.21256 -343.21256 -0.033167617 -0.028366518 0.0075310974 -0.078667431 -343.21256 0 284300 -343.21256 -343.21256 -0.0019967515 0.004430158 -0.0015472684 -0.008873144 -343.21256 0 284400 -343.21256 -343.21256 -0.0002026201 0.003272165 -0.00076247672 -0.0031175485 -343.21256 0 284500 -343.21256 -343.21256 -3.369833e-06 4.6293781e-06 -9.362329e-08 -1.4645254e-05 -343.21256 0 284600 -343.21256 -343.21256 1.2448369e-08 3.0012254e-09 1.5262983e-08 1.9080897e-08 -343.21256 0 284651 -343.21256 -343.21256 -1.101976e-08 -1.6082918e-08 -1.3576611e-08 -3.3997527e-09 -343.21256 0 Loop time of 1.0137 on 1 procs for 848 steps with 116 atoms 39.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.208812884 -343.212556573 -343.212556573 Force two-norm initial, final = 1.13438 2.70993e-11 Force max component initial, final = 0.874196 1.99302e-11 Final line search alpha, max atom move = 1 1.99302e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7625 | 0.7625 | 0.7625 | 0.0 | 75.22 Neigh | 0.07624 | 0.07624 | 0.07624 | 0.0 | 7.52 Comm | 0.088235 | 0.088235 | 0.088235 | 0.0 | 8.70 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.08 Other | | 0.08579 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284651 -343.11064 -343.11064 87.737993 -385.98895 -65.741364 714.94429 -343.11064 0 284700 -343.11407 -343.11407 -0.072601777 -13.862303 -9.8649983 23.509496 -343.11407 0 284800 -343.11425 -343.11425 3.4454749 4.2239076 1.1599157 4.9526014 -343.11425 0 284900 -343.11426 -343.11426 -0.016726589 -0.056988458 0.26010553 -0.25329684 -343.11426 0 285000 -343.11426 -343.11426 -0.10610537 -0.25454145 -0.031241219 -0.032533453 -343.11426 0 285100 -343.11426 -343.11426 -0.14251553 -0.44473257 0.0048578708 0.012328114 -343.11426 0 285200 -343.11426 -343.11426 -0.062132013 -0.042290297 -0.090066875 -0.054038867 -343.11426 0 285300 -343.11426 -343.11426 -0.015521963 0.066311358 -0.032804405 -0.080072841 -343.11426 0 285400 -343.11426 -343.11426 -0.0036851194 -0.012305268 -0.018228133 0.019478043 -343.11426 0 285500 -343.11426 -343.11426 0.00019903424 0.00012664538 0.00051185639 -4.1399036e-05 -343.11426 0 285600 -343.11426 -343.11426 -7.4340349e-05 -7.9535747e-05 -7.4339153e-05 -6.9146146e-05 -343.11426 0 285700 -343.11426 -343.11426 3.5035855e-08 1.2853361e-08 -1.151826e-08 1.0377246e-07 -343.11426 0 285786 -343.11426 -343.11426 1.0913673e-07 8.1567582e-08 2.1899893e-07 2.6843693e-08 -343.11426 0 Loop time of 1.07626 on 1 procs for 1135 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.110639498 -343.114262124 -343.114262124 Force two-norm initial, final = 1.03679 2.92405e-10 Force max component initial, final = 0.885528 2.71263e-10 Final line search alpha, max atom move = 1 2.71263e-10 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86987 | 0.86987 | 0.86987 | 0.0 | 80.82 Neigh | 0.028042 | 0.028042 | 0.028042 | 0.0 | 2.61 Comm | 0.021235 | 0.021235 | 0.021235 | 0.0 | 1.97 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.03 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.09 Other | | 0.1559 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 118 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285786 -343.02952 -343.02952 126.44465 -262.0168 -41.67467 683.02543 -343.02952 0 285800 -343.03206 -343.03206 -379.53372 -285.16632 -295.38813 -558.04672 -343.03206 0 285900 -343.03272 -343.03272 -3.2031378 -4.3889947 -8.367334 3.1469152 -343.03272 0 286000 -343.03275 -343.03275 -0.36016635 0.10037619 -0.73543484 -0.44544039 -343.03275 0 286100 -343.03275 -343.03275 0.51129384 0.59748618 0.51126153 0.42513382 -343.03275 0 286200 -343.03275 -343.03275 -0.177226 -0.18887096 -0.38228617 0.039479137 -343.03275 0 286300 -343.03275 -343.03275 -0.02564004 -0.012662542 -0.049872006 -0.014385573 -343.03275 0 286400 -343.03275 -343.03275 -0.033210642 -0.017516704 -0.081654874 -0.00046034873 -343.03275 0 286500 -343.03275 -343.03275 -0.055264945 -0.058533469 -0.042513571 -0.064747794 -343.03275 0 286600 -343.03275 -343.03275 -0.0023283824 0.0030477779 -0.011983437 0.0019505123 -343.03275 0 286700 -343.03275 -343.03275 -0.0036014427 -0.0070057228 0.0034405437 -0.0072391491 -343.03275 0 286800 -343.03275 -343.03275 -0.0038156405 0.0016538417 -0.0052617464 -0.0078390166 -343.03275 0 286900 -343.03275 -343.03275 1.6732482e-05 3.814213e-05 2.923324e-06 9.1319918e-06 -343.03275 0 286967 -343.03275 -343.03275 7.3469012e-10 -6.6150387e-09 3.3816363e-08 -2.4997254e-08 -343.03275 0 Loop time of 1.21265 on 1 procs for 1181 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.029520926 -343.032750662 -343.032750662 Force two-norm initial, final = 0.934824 1.02482e-10 Force max component initial, final = 0.846099 4.18947e-11 Final line search alpha, max atom move = 1 4.18947e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92256 | 0.92256 | 0.92256 | 0.0 | 76.08 Neigh | 0.068634 | 0.068634 | 0.068634 | 0.0 | 5.66 Comm | 0.06893 | 0.06893 | 0.06893 | 0.0 | 5.68 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.02 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.09 Other | | 0.1512 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286967 -342.96659 -342.96659 142.57847 -159.67426 -23.483816 610.89348 -342.96659 0 287000 -342.96897 -342.96897 -2.8255989 -5.4119479 -12.8667 9.8018514 -342.96897 0 287100 -342.96917 -342.96917 -16.408326 -23.163083 -14.687892 -11.374001 -342.96917 0 287200 -342.96917 -342.96917 0.0066690152 0.055143004 0.020104683 -0.055240642 -342.96917 0 287300 -342.96917 -342.96917 -0.18170126 -0.17047621 -0.27979398 -0.094833586 -342.96917 0 287400 -342.96917 -342.96917 0.0044029286 0.0025048676 0.005548998 0.0051549202 -342.96917 0 287500 -342.96917 -342.96917 0.00010469071 0.00050083193 -0.00056600417 0.00037924437 -342.96917 0 287600 -342.96917 -342.96917 -1.1659828e-07 -7.1165794e-07 -1.3560032e-06 1.7178663e-06 -342.96917 0 287700 -342.96917 -342.96917 -1.0839524e-07 -7.7217372e-07 5.0985856e-07 -6.2870559e-08 -342.96917 0 287800 -342.96917 -342.96917 -2.329469e-09 1.0411493e-09 2.1278971e-09 -1.0157453e-08 -342.96917 0 287837 -342.96917 -342.96917 2.7110684e-09 8.0385669e-09 3.5779336e-10 -2.6315501e-10 -342.96917 0 Loop time of 0.826432 on 1 procs for 870 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.966594966 -342.969171064 -342.969171064 Force two-norm initial, final = 0.807812 1.23588e-11 Force max component initial, final = 0.75687 9.96261e-12 Final line search alpha, max atom move = 1 9.96261e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6631 | 0.6631 | 0.6631 | 0.0 | 80.24 Neigh | 0.050732 | 0.050732 | 0.050732 | 0.0 | 6.14 Comm | 0.018394 | 0.018394 | 0.018394 | 0.0 | 2.23 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.03 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.10 Other | | 0.09315 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 136 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287837 -342.92199 -342.92199 123.02704 -97.175049 -14.327672 480.58385 -342.92199 0 287900 -342.92356 -342.92356 -4.3625489 -6.2630269 -10.975023 4.1504032 -342.92356 0 288000 -342.92362 -342.92362 -0.53330887 -0.10294834 -0.14061555 -1.3563627 -342.92362 0 288100 -342.92362 -342.92362 -0.4295291 -1.8115686 0.13898662 0.38399465 -342.92362 0 288200 -342.92362 -342.92362 0.18492202 0.42582333 0.3017291 -0.17278637 -342.92362 0 288300 -342.92362 -342.92362 -0.00058704276 0.00066065953 -0.0012038673 -0.0012179205 -342.92362 0 288326 -342.92362 -342.92362 -0.0010867535 -0.0017575478 0.0025372103 -0.004039923 -342.92362 0 Loop time of 0.508182 on 1 procs for 489 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.921992668 -342.92362322 -342.92362322 Force two-norm initial, final = 0.62802 6.31959e-06 Force max component initial, final = 0.595528 5.00583e-06 Final line search alpha, max atom move = 1 5.00583e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38356 | 0.38356 | 0.38356 | 0.0 | 75.48 Neigh | 0.037388 | 0.037388 | 0.037388 | 0.0 | 7.36 Comm | 0.010593 | 0.010593 | 0.010593 | 0.0 | 2.08 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.09 Other | | 0.07607 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 288326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288326 -342.89407 -342.89407 80.892164 -61.781322 -11.012322 315.47014 -342.89407 0 288400 -342.89478 -342.89478 7.1345478 7.425074 -5.1113305 19.0899 -342.89478 0 288500 -342.89479 -342.89479 1.228149 0.58416779 1.304416 1.7958632 -342.89479 0 288600 -342.8948 -342.8948 0.3458261 0.69665967 0.23591724 0.1049014 -342.8948 0 288700 -342.8948 -342.8948 -0.0018642236 0.016023481 -0.0010284575 -0.020587694 -342.8948 0 288800 -342.8948 -342.8948 -0.0017854317 -0.0017412087 -0.0028111455 -0.00080394102 -342.8948 0 288900 -342.8948 -342.8948 -5.4076218e-07 3.4796522e-06 5.5853884e-07 -5.6604776e-06 -342.8948 0 289000 -342.8948 -342.8948 9.8255656e-08 8.1261394e-08 1.1626128e-07 9.7244292e-08 -342.8948 0 289100 -342.8948 -342.8948 3.1678232e-09 1.2582554e-08 3.1436754e-09 -6.2227601e-09 -342.8948 0 289178 -342.8948 -342.8948 -2.9392783e-09 -8.9373183e-10 -3.9840625e-09 -3.9400407e-09 -342.8948 0 Loop time of 0.915551 on 1 procs for 852 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.894066745 -342.894796192 -342.894796192 Force two-norm initial, final = 0.412298 7.17835e-12 Force max component initial, final = 0.390982 4.93816e-12 Final line search alpha, max atom move = 1 4.93816e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75024 | 0.75024 | 0.75024 | 0.0 | 81.94 Neigh | 0.050766 | 0.050766 | 0.050766 | 0.0 | 5.54 Comm | 0.016068 | 0.016068 | 0.016068 | 0.0 | 1.76 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.09 Other | | 0.09745 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289178 -342.88067 -342.88067 37.702062 -32.509568 -7.6854429 153.3012 -342.88067 0 289200 -342.88086 -342.88086 7.0791268 -19.139707 19.191621 21.185466 -342.88086 0 289300 -342.88088 -342.88088 -0.4217797 -0.24778515 -0.17401823 -0.84353571 -342.88088 0 289400 -342.88089 -342.88089 -0.16286409 -0.11669592 -0.37169715 -0.00019921257 -342.88089 0 289500 -342.88089 -342.88089 -0.0018226892 -0.0086089017 0.015338371 -0.012197537 -342.88089 0 289600 -342.88089 -342.88089 -0.0032634605 0.0069729691 -0.014502619 -0.0022607319 -342.88089 0 289700 -342.88089 -342.88089 -0.004443066 -0.02432209 0.0049482265 0.0060446653 -342.88089 0 289757 -342.88089 -342.88089 0.0059390078 0.0092100023 0.01288453 -0.0042775084 -342.88089 0 Loop time of 0.752721 on 1 procs for 579 steps with 116 atoms 36.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.880674893 -342.880885919 -342.880885919 Force two-norm initial, final = 0.202493 2.07297e-05 Force max component initial, final = 0.190015 1.59709e-05 Final line search alpha, max atom move = 1 1.59709e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57339 | 0.57339 | 0.57339 | 0.0 | 76.18 Neigh | 0.044021 | 0.044021 | 0.044021 | 0.0 | 5.85 Comm | 0.035264 | 0.035264 | 0.035264 | 0.0 | 4.68 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0089071 | 0.0089071 | 0.0089071 | 0.0 | 1.18 Other | | 0.09096 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 289757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289757 -342.88057 -342.88057 1.107263 -0.43030361 -0.0043506927 3.7564434 -342.88057 0 289800 -342.88061 -342.88061 -2.770925 -2.45872 -0.88671916 -4.9673359 -342.88061 0 289900 -342.88061 -342.88061 -0.23285355 0.18119689 -0.40136883 -0.47838872 -342.88061 0 290000 -342.88061 -342.88061 -0.1369306 -0.14639523 0.046250543 -0.3106471 -342.88061 0 290100 -342.88061 -342.88061 0.0071849437 0.090342396 -0.27986748 0.21107992 -342.88061 0 290200 -342.88061 -342.88061 0.0037767564 0.00054904425 0.0080075048 0.0027737201 -342.88061 0 290300 -342.88061 -342.88061 -4.8950018e-05 0.00063947435 -0.00055037096 -0.00023595344 -342.88061 0 290400 -342.88061 -342.88061 -3.1796992e-06 -2.9343187e-06 -5.9495777e-06 -6.552012e-07 -342.88061 0 290500 -342.88061 -342.88061 -3.0073249e-07 2.9216299e-07 -8.4436028e-07 -3.5000019e-07 -342.88061 0 290506 -342.88061 -342.88061 -1.7714123e-07 -9.5792536e-08 -2.3438454e-07 -2.0124661e-07 -342.88061 0 Loop time of 0.535424 on 1 procs for 749 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.880569814 -342.880610562 -342.880610562 Force two-norm initial, final = 0.0250261 4.62824e-10 Force max component initial, final = 0.00910785 2.90531e-10 Final line search alpha, max atom move = 1 2.90531e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45488 | 0.45488 | 0.45488 | 0.0 | 84.96 Neigh | 0.0064893 | 0.0064893 | 0.0064893 | 0.0 | 1.21 Comm | 0.022238 | 0.022238 | 0.022238 | 0.0 | 4.15 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.14 Other | | 0.05087 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 290506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290506 -342.89375 -342.89375 -34.004229 31.742442 8.1635791 -141.91871 -342.89375 0 290600 -342.89394 -342.89394 -2.9800333 -1.8986241 -3.1812643 -3.8602113 -342.89394 0 290700 -342.89394 -342.89394 -0.22957613 -0.32186917 -0.031225759 -0.33563346 -342.89394 0 290800 -342.89394 -342.89394 -0.46285695 -0.42590407 -0.3699609 -0.59270588 -342.89394 0 290900 -342.89394 -342.89394 -0.49578929 -0.3269297 -0.45999346 -0.70044471 -342.89394 0 291000 -342.89394 -342.89394 -0.046810146 0.032260806 -0.12942328 -0.043267968 -342.89394 0 291100 -342.89394 -342.89394 -0.0012134292 0.0014595849 -0.0019191732 -0.0031806993 -342.89394 0 291200 -342.89394 -342.89394 0.0020760346 0.0023484097 0.00097489651 0.0029047976 -342.89394 0 291292 -342.89394 -342.89394 -1.7169523e-07 3.4126023e-07 -6.5422736e-07 -2.0211856e-07 -342.89394 0 Loop time of 0.793526 on 1 procs for 786 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.893749116 -342.893940776 -342.893940776 Force two-norm initial, final = 0.187981 1.26022e-08 Force max component initial, final = 0.175915 2.98892e-09 Final line search alpha, max atom move = 1 2.98892e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63898 | 0.63898 | 0.63898 | 0.0 | 80.52 Neigh | 0.030626 | 0.030626 | 0.030626 | 0.0 | 3.86 Comm | 0.032507 | 0.032507 | 0.032507 | 0.0 | 4.10 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.09 Other | | 0.09049 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 291292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291292 -342.92145 -342.92145 -73.245684 60.785955 12.667172 -293.19018 -342.92145 0 291300 -342.92195 -342.92195 -4.9811585 -1.685178 -20.132448 6.8741504 -342.92195 0 291400 -342.92211 -342.92211 3.1286364 4.991881 -1.9131878 6.3072161 -342.92211 0 291500 -342.92212 -342.92212 2.905943 3.21411 1.8347144 3.6690045 -342.92212 0 291600 -342.92212 -342.92212 -0.013845444 -0.41675201 0.28335289 0.091862783 -342.92212 0 291700 -342.92212 -342.92212 0.19321415 0.39839968 0.1040056 0.077237177 -342.92212 0 291800 -342.92212 -342.92212 0.0097896263 -0.011688483 0.0044257278 0.036631634 -342.92212 0 291900 -342.92212 -342.92212 0.018880066 0.034375302 0.01086389 0.011401006 -342.92212 0 292000 -342.92212 -342.92212 7.4487838e-05 0.00070603218 -0.00072736151 0.00024479285 -342.92212 0 292100 -342.92212 -342.92212 1.5475785e-06 2.5014821e-06 2.198289e-06 -5.7035499e-08 -342.92212 0 292200 -342.92212 -342.92212 -4.5662346e-08 2.7662933e-07 -1.553205e-08 -3.9808432e-07 -342.92212 0 292300 -342.92212 -342.92212 -8.555073e-08 -4.9417398e-08 -9.1353243e-08 -1.1588155e-07 -342.92212 0 292332 -342.92212 -342.92212 -2.930627e-08 -2.95115e-08 -1.8498445e-08 -3.9908865e-08 -342.92212 0 Loop time of 0.80202 on 1 procs for 1040 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.921449784 -342.922121307 -342.922121307 Force two-norm initial, final = 0.383946 7.10636e-11 Force max component initial, final = 0.363407 4.94689e-11 Final line search alpha, max atom move = 1 4.94689e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63111 | 0.63111 | 0.63111 | 0.0 | 78.69 Neigh | 0.020636 | 0.020636 | 0.020636 | 0.0 | 2.57 Comm | 0.021207 | 0.021207 | 0.021207 | 0.0 | 2.64 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.04 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.13 Other | | 0.1277 | | | 15.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 292332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292332 -342.96544 -342.96544 -111.01103 93.533967 16.868706 -443.43577 -342.96544 0 292400 -342.96691 -342.96691 -32.15349 -43.163882 -18.261652 -35.034934 -342.96691 0 292500 -342.96695 -342.96695 -0.078004654 -2.1758489 0.21907875 1.7227562 -342.96695 0 292600 -342.96695 -342.96695 0.16159623 0.34661906 0.075351171 0.062818447 -342.96695 0 292700 -342.96695 -342.96695 -0.0057749271 -0.0048540046 -0.0070347988 -0.0054359779 -342.96695 0 292797 -342.96695 -342.96695 1.9077301e-05 -0.00014215767 -0.0010979629 0.0012973525 -342.96695 0 Loop time of 0.618173 on 1 procs for 465 steps with 116 atoms 37.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.965439941 -342.966949803 -342.966949803 Force two-norm initial, final = 0.58031 2.4836e-06 Force max component initial, final = 0.549581 1.60801e-06 Final line search alpha, max atom move = 1 1.60801e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4178 | 0.4178 | 0.4178 | 0.0 | 67.59 Neigh | 0.047214 | 0.047214 | 0.047214 | 0.0 | 7.64 Comm | 0.021319 | 0.021319 | 0.021319 | 0.0 | 3.45 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.07 Other | | 0.1313 | | | 21.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 292797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292797 -343.02739 -343.02739 -127.83259 151.86987 26.040306 -561.40796 -343.02739 0 292800 -343.02762 -343.02762 -7.0365352 -135.04066 -68.043989 181.97504 -343.02762 0 292900 -343.02977 -343.02977 -3.9146013 -7.1812464 -3.0331843 -1.5293731 -343.02977 0 293000 -343.02979 -343.02979 1.2617215 1.3086993 1.4444089 1.0320563 -343.02979 0 293100 -343.02979 -343.02979 -0.98930382 -0.94638557 -1.082612 -0.93891391 -343.02979 0 293200 -343.02979 -343.02979 -0.015758451 -0.11328202 0.077139668 -0.011132998 -343.02979 0 293300 -343.02979 -343.02979 -0.00074134965 0.0017702513 -0.0024835734 -0.0015107269 -343.02979 0 293400 -343.02979 -343.02979 1.3388696e-05 1.3123509e-05 1.4475431e-05 1.2567149e-05 -343.02979 0 293500 -343.02979 -343.02979 1.2244631e-10 -8.9746937e-09 1.2005482e-09 8.1414845e-09 -343.02979 0 293575 -343.02979 -343.02979 3.2177182e-09 7.9006373e-09 2.9772264e-09 -1.224709e-09 -343.02979 0 Loop time of 0.855142 on 1 procs for 778 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.027388655 -343.029792026 -343.029792026 Force two-norm initial, final = 0.743873 1.15745e-11 Force max component initial, final = 0.695688 9.78724e-12 Final line search alpha, max atom move = 1 9.78724e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73786 | 0.73786 | 0.73786 | 0.0 | 86.29 Neigh | 0.045665 | 0.045665 | 0.045665 | 0.0 | 5.34 Comm | 0.014846 | 0.014846 | 0.014846 | 0.0 | 1.74 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.08 Other | | 0.05589 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 293575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293575 -343.1076 -343.1076 -109.13344 252.04822 43.894331 -623.34285 -343.1076 0 293600 -343.11033 -343.11033 -15.557678 -19.362943 -16.456422 -10.853669 -343.11033 0 293700 -343.1106 -343.1106 9.1790418 3.8319415 -1.8194837 25.524668 -343.1106 0 293800 -343.11061 -343.11061 0.11394485 0.11124195 0.44536316 -0.21477055 -343.11061 0 293900 -343.11061 -343.11061 0.46397702 0.77872951 0.2328878 0.38031376 -343.11061 0 294000 -343.11061 -343.11061 -0.0069189331 -0.024825969 0.015221862 -0.011152692 -343.11061 0 294085 -343.11061 -343.11061 0.0018493343 -0.0030679541 0.0052119532 0.0034040037 -343.11061 0 Loop time of 0.527685 on 1 procs for 510 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.107602192 -343.110611722 -343.110611722 Force two-norm initial, final = 0.858852 1.09328e-05 Force max component initial, final = 0.772299 6.45669e-06 Final line search alpha, max atom move = 1 6.45669e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41976 | 0.41976 | 0.41976 | 0.0 | 79.55 Neigh | 0.027162 | 0.027162 | 0.027162 | 0.0 | 5.15 Comm | 0.020623 | 0.020623 | 0.020623 | 0.0 | 3.91 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.09 Other | | 0.05955 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 111 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294085 -343.20496 -343.20496 -64.389277 379.00049 68.48078 -640.6491 -343.20496 0 294100 -343.20774 -343.20774 76.588217 122.60009 47.131641 60.032916 -343.20774 0 294200 -343.20826 -343.20826 2.3230709 4.1946402 -0.82772775 3.6023001 -343.20826 0 294300 -343.20828 -343.20828 -2.5706903 -1.2231086 -0.5585668 -5.9303954 -343.20828 0 294400 -343.20828 -343.20828 0.078470105 0.14664977 -0.015910186 0.10467073 -343.20828 0 294500 -343.20828 -343.20828 0.0011511016 -0.0028260379 -0.0019015042 0.0081808468 -343.20828 0 294600 -343.20828 -343.20828 0.0057593544 0.0050608803 0.0049782759 0.0072389071 -343.20828 0 294700 -343.20828 -343.20828 0.0065959833 0.0081044147 0.00092291933 0.010760616 -343.20828 0 294800 -343.20828 -343.20828 7.5837057e-06 0.0027484353 -0.002775648 4.9963739e-05 -343.20828 0 294900 -343.20828 -343.20828 2.4150939e-06 2.7375977e-06 2.1488313e-06 2.3588526e-06 -343.20828 0 295000 -343.20828 -343.20828 3.0240037e-10 2.5782517e-08 5.6890034e-09 -3.0564319e-08 -343.20828 0 295100 -343.20828 -343.20828 -2.0510481e-09 -3.4103618e-09 -1.9678074e-09 -7.7497513e-10 -343.20828 0 295158 -343.20828 -343.20828 3.9611693e-09 3.686824e-09 3.23088e-09 4.9658038e-09 -343.20828 0 Loop time of 1.73226 on 1 procs for 1073 steps with 116 atoms 33.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.204960693 -343.208283307 -343.208283307 Force two-norm initial, final = 0.949204 8.75658e-12 Force max component initial, final = 0.793609 6.15308e-12 Final line search alpha, max atom move = 1 6.15308e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2796 | 1.2796 | 1.2796 | 0.0 | 73.87 Neigh | 0.10185 | 0.10185 | 0.10185 | 0.0 | 5.88 Comm | 0.12099 | 0.12099 | 0.12099 | 0.0 | 6.98 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0012226 | 0.0012226 | 0.0012226 | 0.0 | 0.07 Other | | 0.2283 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 295158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295158 -343.3178 -343.3178 -6.8563391 520.12496 93.866438 -634.56042 -343.3178 0 295200 -343.32107 -343.32107 43.397865 62.149845 19.919031 48.12472 -343.32107 0 295300 -343.32124 -343.32124 -6.7319408 19.443444 -21.035065 -18.604202 -343.32124 0 295400 -343.32125 -343.32125 -0.32095685 -0.39708489 -0.4379122 -0.12787348 -343.32125 0 295500 -343.32125 -343.32125 -0.16891795 0.12365913 0.34590801 -0.97632099 -343.32125 0 295600 -343.32125 -343.32125 -0.36682931 -0.51776266 -0.11172282 -0.47100244 -343.32125 0 295700 -343.32125 -343.32125 -0.068618548 -0.072449703 -0.057661003 -0.075744939 -343.32125 0 295786 -343.32125 -343.32125 0.018021186 -0.044729657 0.039003855 0.059789361 -343.32125 0 Loop time of 0.932729 on 1 procs for 628 steps with 116 atoms 39.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.317798627 -343.321247458 -343.321247458 Force two-norm initial, final = 1.04389 0.000109266 Force max component initial, final = 0.785967 7.40834e-05 Final line search alpha, max atom move = 1 7.40834e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67434 | 0.67434 | 0.67434 | 0.0 | 72.30 Neigh | 0.13597 | 0.13597 | 0.13597 | 0.0 | 14.58 Comm | 0.016018 | 0.016018 | 0.016018 | 0.0 | 1.72 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.08 Other | | 0.1055 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295786 -343.44035 -343.44035 25.384099 611.81032 99.328964 -634.98698 -343.44035 0 295800 -343.44328 -343.44328 32.556493 22.284561 46.220876 29.16404 -343.44328 0 295900 -343.44396 -343.44396 2.1421979 2.4648331 2.6988359 1.2629246 -343.44396 0 296000 -343.44398 -343.44398 -0.16128921 0.014916845 -0.35540448 -0.14337999 -343.44398 0 296100 -343.44398 -343.44398 -0.47938535 -0.5095622 -0.68144756 -0.24714629 -343.44398 0 296200 -343.44398 -343.44398 -0.10046546 -0.088615824 -0.096064773 -0.1167158 -343.44398 0 296300 -343.44398 -343.44398 -0.041315136 -0.073544571 -0.020175726 -0.03022511 -343.44398 0 296400 -343.44398 -343.44398 -0.08708602 -0.049097131 -0.1390494 -0.073111528 -343.44398 0 296500 -343.44398 -343.44398 0.0082388922 0.011288842 0.011161208 0.0022666269 -343.44398 0 296600 -343.44398 -343.44398 0.00050940817 0.00087963202 6.8437467e-06 0.00064174876 -343.44398 0 296700 -343.44398 -343.44398 1.5243261e-05 -4.4142262e-05 -4.4521191e-05 0.00013439324 -343.44398 0 296800 -343.44398 -343.44398 -8.3890882e-08 -5.8185925e-06 3.4374291e-06 2.1294908e-06 -343.44398 0 296900 -343.44398 -343.44398 -1.0927402e-07 -1.2873664e-07 -1.3518123e-07 -6.3904191e-08 -343.44398 0 297000 -343.44398 -343.44398 -1.8512249e-09 -2.2353247e-09 -1.0951878e-09 -2.2231622e-09 -343.44398 0 Loop time of 1.61354 on 1 procs for 1214 steps with 116 atoms 32.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.440351236 -343.443977537 -343.443977537 Force two-norm initial, final = 1.11902 4.5048e-12 Force max component initial, final = 0.786445 2.76673e-12 Final line search alpha, max atom move = 1 2.76673e-12 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.283 | 1.283 | 1.283 | 0.0 | 79.51 Neigh | 0.082042 | 0.082042 | 0.082042 | 0.0 | 5.08 Comm | 0.091158 | 0.091158 | 0.091158 | 0.0 | 5.65 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.02 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.07 Other | | 0.1559 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 297000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297000 -343.55993 -343.55993 15.253271 597.93323 84.978496 -637.15191 -343.55993 0 297100 -343.56362 -343.56362 -9.3515373 -13.269858 -10.778119 -4.0066348 -343.56362 0 297200 -343.56365 -343.56365 -2.5151797 -4.5099967 0.24952922 -3.2850716 -343.56365 0 297300 -343.56365 -343.56365 -0.0073138085 0.018639109 0.001996229 -0.042576764 -343.56365 0 297304 -343.56365 -343.56365 -0.002975469 0.038156926 0.0060953959 -0.053178729 -343.56365 0 Loop time of 0.495881 on 1 procs for 304 steps with 116 atoms 33.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.559932563 -343.563646127 -343.563646127 Force two-norm initial, final = 1.1081 0.000116007 Force max component initial, final = 0.789119 6.5897e-05 Final line search alpha, max atom move = 1 6.5897e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34142 | 0.34142 | 0.34142 | 0.0 | 68.85 Neigh | 0.074738 | 0.074738 | 0.074738 | 0.0 | 15.07 Comm | 0.027808 | 0.027808 | 0.027808 | 0.0 | 5.61 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.06 Other | | 0.05155 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 297304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297304 -343.66099 -343.66099 -20.68725 457.17022 93.558753 -612.79072 -343.66099 0 297400 -343.66446 -343.66446 2.2101746 5.9742865 3.513163 -2.8569256 -343.66446 0 297500 -343.6645 -343.6645 0.50886796 -0.56343897 0.24553632 1.8445065 -343.6645 0 297600 -343.6645 -343.6645 -0.36699262 -0.93285182 -0.086393267 -0.081732769 -343.6645 0 297700 -343.6645 -343.6645 -0.3367286 -0.17654008 -0.38170659 -0.45193914 -343.6645 0 297800 -343.6645 -343.6645 -0.00052805123 -0.0047235737 0.0053278137 -0.0021883937 -343.6645 0 297900 -343.6645 -343.6645 -0.0010010802 -0.0015070481 -0.0007632215 -0.00073297116 -343.6645 0 298000 -343.6645 -343.6645 -5.2592442e-06 -1.6323183e-05 1.8265713e-07 3.6279273e-07 -343.6645 0 298100 -343.6645 -343.6645 1.4605018e-08 1.3652258e-08 2.1147926e-08 9.0148709e-09 -343.6645 0 298158 -343.6645 -343.6645 2.6175619e-08 9.9506908e-09 1.9631945e-08 4.894422e-08 -343.6645 0 Loop time of 1.17348 on 1 procs for 854 steps with 116 atoms 33.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.660992356 -343.664501532 -343.664501532 Force two-norm initial, final = 0.976264 6.65765e-11 Force max component initial, final = 0.758962 6.06475e-11 Final line search alpha, max atom move = 1 6.06475e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86481 | 0.86481 | 0.86481 | 0.0 | 73.70 Neigh | 0.03456 | 0.03456 | 0.03456 | 0.0 | 2.95 Comm | 0.053524 | 0.053524 | 0.053524 | 0.0 | 4.56 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.013873 | 0.013873 | 0.013873 | 0.0 | 1.18 Other | | 0.2065 | | | 17.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 298158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298158 -343.74154 -343.74154 -120.52731 109.12961 145.21459 -615.92613 -343.74154 0 298200 -343.7451 -343.7451 -15.784117 -20.012677 -4.2159903 -23.123683 -343.7451 0 298300 -343.74528 -343.74528 0.12131774 1.9765116 2.1417116 -3.75427 -343.74528 0 298400 -343.74529 -343.74529 -0.64497334 -0.11014916 -2.4131695 0.58839864 -343.74529 0 298500 -343.74529 -343.74529 -0.0079905495 0.19072851 -0.068505407 -0.14619475 -343.74529 0 298600 -343.74529 -343.74529 -0.021524668 0.032002651 -0.19248054 0.095903888 -343.74529 0 298700 -343.74529 -343.74529 0.060499551 0.066053051 0.037716021 0.077729579 -343.74529 0 298800 -343.74529 -343.74529 -0.0018070916 -0.019428929 0.028888313 -0.014880658 -343.74529 0 298900 -343.74529 -343.74529 -0.0060825278 -0.012681751 -0.010131687 0.0045658549 -343.74529 0 298970 -343.74529 -343.74529 -0.00010965869 -0.0002786835 -1.5091675e-06 -4.8783406e-05 -343.74529 0 Loop time of 0.998877 on 1 procs for 812 steps with 116 atoms 38.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.74154381 -343.745289004 -343.745289004 Force two-norm initial, final = 0.822636 5.15662e-07 Force max component initial, final = 0.762841 3.45053e-07 Final line search alpha, max atom move = 1 3.45053e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8363 | 0.8363 | 0.8363 | 0.0 | 83.72 Neigh | 0.047119 | 0.047119 | 0.047119 | 0.0 | 4.72 Comm | 0.016323 | 0.016323 | 0.016323 | 0.0 | 1.63 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.08 Other | | 0.09813 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2614 ave 2614 max 2614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298970 -343.81157 -343.81157 -258.93913 -335.82173 206.63444 -647.6301 -343.81157 0 299000 -343.81561 -343.81561 2.8307419 3.7585369 6.1167194 -1.3830305 -343.81561 0 299100 -343.81589 -343.81589 -5.9950637 -7.5521938 -14.997037 4.56404 -343.81589 0 299200 -343.81592 -343.81592 -0.18554057 -0.9776788 -0.33791293 0.75897004 -343.81592 0 299300 -343.81592 -343.81592 -0.38493607 -0.57045528 -0.0090028086 -0.57535013 -343.81592 0 299400 -343.81592 -343.81592 0.2085855 0.3895115 0.026548874 0.20969613 -343.81592 0 299500 -343.81592 -343.81592 0.033517511 0.057270923 0.016846523 0.026435088 -343.81592 0 299600 -343.81592 -343.81592 0.03875289 0.0036282353 0.066129412 0.046501024 -343.81592 0 299700 -343.81592 -343.81592 0.01867528 0.10654443 0.0047068623 -0.055225453 -343.81592 0 299800 -343.81592 -343.81592 -0.012412575 -0.011343289 0.0025655162 -0.028459952 -343.81592 0 299900 -343.81592 -343.81592 0.0063649304 0.0072408031 0.0035843718 0.0082696162 -343.81592 0 299944 -343.81592 -343.81592 0.00011952351 0.00015950063 0.00085799251 -0.0006589226 -343.81592 0 Loop time of 1.12295 on 1 procs for 974 steps with 116 atoms 40.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.811570624 -343.815918838 -343.815918838 Force two-norm initial, final = 0.964739 1.38695e-06 Force max component initial, final = 0.802007 1.06186e-06 Final line search alpha, max atom move = 1 1.06186e-06 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83513 | 0.83513 | 0.83513 | 0.0 | 74.37 Neigh | 0.1047 | 0.1047 | 0.1047 | 0.0 | 9.32 Comm | 0.055805 | 0.055805 | 0.055805 | 0.0 | 4.97 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.08 Other | | 0.1262 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 110 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299944 -343.87165 -343.87165 -320.51787 -640.25876 259.82122 -581.11607 -343.87165 0 300000 -343.87512 -343.87512 11.569539 4.7905393 16.527498 13.390581 -343.87512 0 300100 -343.87523 -343.87523 -3.1987685 5.8480478 -11.342904 -4.1014495 -343.87523 0 300200 -343.87525 -343.87525 -1.1195704 -1.0004923 -1.3630425 -0.9951765 -343.87525 0 300300 -343.87525 -343.87525 0.31833065 0.32166194 0.3117346 0.3215954 -343.87525 0 300400 -343.87525 -343.87525 -0.040086151 -0.26182799 0.022870856 0.11869868 -343.87525 0 300500 -343.87525 -343.87525 -0.26452404 -0.16023085 -0.36404947 -0.26929179 -343.87525 0 300600 -343.87525 -343.87525 -0.019872686 -0.021032164 0.025213305 -0.063799199 -343.87525 0 300629 -343.87525 -343.87525 0.017333164 -0.0057370027 0.040480158 0.017256335 -343.87525 0 Loop time of 0.734701 on 1 procs for 685 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.871646383 -343.875249759 -343.875249759 Force two-norm initial, final = 1.13548 5.56131e-05 Force max component initial, final = 0.792676 5.00766e-05 Final line search alpha, max atom move = 1 5.00766e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55005 | 0.55005 | 0.55005 | 0.0 | 74.87 Neigh | 0.09076 | 0.09076 | 0.09076 | 0.0 | 12.35 Comm | 0.014094 | 0.014094 | 0.014094 | 0.0 | 1.92 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.09 Other | | 0.079 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 300629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300629 -343.9077 -343.9077 -190.71117 -651.85475 341.79763 -262.07639 -343.9077 0 300700 -343.90939 -343.90939 -3.751113 -19.359446 -8.6203746 16.726481 -343.90939 0 300800 -343.90942 -343.90942 0.60444088 5.650225 0.22398681 -4.0608892 -343.90942 0 300900 -343.90942 -343.90942 2.8346934 4.5855231 0.067142359 3.8514148 -343.90942 0 301000 -343.90943 -343.90943 -0.27673626 -0.36258525 -0.46361472 -0.0040088126 -343.90943 0 301100 -343.90943 -343.90943 -0.0013412431 -0.052959541 -0.0090051407 0.057940952 -343.90943 0 301200 -343.90943 -343.90943 -0.0023422397 0.00039194218 -0.0060509207 -0.0013677406 -343.90943 0 301300 -343.90943 -343.90943 -0.0010391305 0.0065080746 0.0095924959 -0.019217962 -343.90943 0 301319 -343.90943 -343.90943 -0.0010496861 0.0043986168 -0.004163808 -0.0033838671 -343.90943 0 Loop time of 0.918251 on 1 procs for 690 steps with 116 atoms 37.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.907699413 -343.909430072 -343.909430072 Force two-norm initial, final = 0.975855 1.40574e-05 Force max component initial, final = 0.80681 5.44698e-06 Final line search alpha, max atom move = 1 5.44698e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75754 | 0.75754 | 0.75754 | 0.0 | 82.50 Neigh | 0.033098 | 0.033098 | 0.033098 | 0.0 | 3.60 Comm | 0.022906 | 0.022906 | 0.022906 | 0.0 | 2.49 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.08 Other | | 0.1038 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 301319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301319 -343.91142 -343.91142 52.185736 -441.20233 427.90099 169.85855 -343.91142 0 301400 -343.91244 -343.91244 4.549538 -3.4202984 2.9541926 14.11472 -343.91244 0 301500 -343.91245 -343.91245 0.91394424 0.88552807 1.2955652 0.56073943 -343.91245 0 301600 -343.91246 -343.91246 0.50450612 0.090811727 0.37490565 1.047801 -343.91246 0 301700 -343.91246 -343.91246 -0.029270553 -0.13779554 -0.010498848 0.060482732 -343.91246 0 301800 -343.91246 -343.91246 3.1872498e-06 -0.0013410518 0.00044392103 0.00090669255 -343.91246 0 301858 -343.91246 -343.91246 -0.00042669628 -0.0017070778 -0.00057818477 0.0010051738 -343.91246 0 Loop time of 0.87701 on 1 procs for 539 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.911419009 -343.912456537 -343.912456537 Force two-norm initial, final = 0.796249 2.5984e-06 Force max component initial, final = 0.546 2.11392e-06 Final line search alpha, max atom move = 1 2.11392e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62778 | 0.62778 | 0.62778 | 0.0 | 71.58 Neigh | 0.080569 | 0.080569 | 0.080569 | 0.0 | 9.19 Comm | 0.012626 | 0.012626 | 0.012626 | 0.0 | 1.44 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.07 Other | | 0.1553 | | | 17.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 301858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301858 -343.88641 -343.88641 254.36441 -192.7688 480.80974 475.05227 -343.88641 0 301900 -343.88866 -343.88866 -32.488208 -36.064575 -19.980027 -41.420024 -343.88866 0 302000 -343.88874 -343.88874 1.7806835 -0.81723937 5.815006 0.34428399 -343.88874 0 302100 -343.88874 -343.88874 0.24578795 2.1296331 3.2678759 -4.6601451 -343.88874 0 302200 -343.88874 -343.88874 0.045035361 0.38719899 0.0039830945 -0.256076 -343.88874 0 302287 -343.88874 -343.88874 -0.01077501 -0.003381729 -0.012803489 -0.016139811 -343.88874 0 Loop time of 0.712418 on 1 procs for 429 steps with 116 atoms 33.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.88641415 -343.888742666 -343.888742666 Force two-norm initial, final = 0.888807 2.70518e-05 Force max component initial, final = 0.595041 1.99744e-05 Final line search alpha, max atom move = 1 1.99744e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48293 | 0.48293 | 0.48293 | 0.0 | 67.79 Neigh | 0.12975 | 0.12975 | 0.12975 | 0.0 | 18.21 Comm | 0.02481 | 0.02481 | 0.02481 | 0.0 | 3.48 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.07 Other | | 0.07435 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302287 -343.82957 -343.82957 300.194 160.66851 205.03464 534.87884 -343.82957 0 302300 -343.83161 -343.83161 -32.244844 -27.868391 -47.128732 -21.737408 -343.83161 0 302400 -343.83192 -343.83192 10.452934 5.6012906 22.557883 3.1996294 -343.83192 0 302500 -343.83194 -343.83194 2.2891809 3.1985893 0.89576301 2.7731905 -343.83194 0 302600 -343.83194 -343.83194 0.1566036 0.078633149 0.19679612 0.19438154 -343.83194 0 302700 -343.83194 -343.83194 0.014683505 0.00058974945 0.067097334 -0.023636569 -343.83194 0 302800 -343.83194 -343.83194 -8.2006964e-05 -0.00011098446 9.5752247e-05 -0.00023078867 -343.83194 0 302900 -343.83194 -343.83194 -1.697517e-05 8.5119653e-05 -0.00020941815 7.3372992e-05 -343.83194 0 303000 -343.83194 -343.83194 -6.6379834e-06 -4.3057667e-06 -8.721719e-06 -6.8864646e-06 -343.83194 0 303100 -343.83194 -343.83194 6.0911689e-09 -1.7591664e-08 2.3517521e-08 1.2347651e-08 -343.83194 0 303151 -343.83194 -343.83194 -7.0615163e-09 -6.4036284e-09 -8.9475818e-09 -5.8333388e-09 -343.83194 0 Loop time of 1.238 on 1 procs for 864 steps with 116 atoms 33.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.829570601 -343.831943454 -343.831943454 Force two-norm initial, final = 0.759678 1.5651e-11 Force max component initial, final = 0.662094 1.10776e-11 Final line search alpha, max atom move = 1 1.10776e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92992 | 0.92992 | 0.92992 | 0.0 | 75.11 Neigh | 0.086792 | 0.086792 | 0.086792 | 0.0 | 7.01 Comm | 0.018323 | 0.018323 | 0.018323 | 0.0 | 1.48 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.07 Other | | 0.2019 | | | 16.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303151 -343.78029 -343.78029 374.68214 -7.1436244 463.07148 668.11855 -343.78029 0 303200 -343.78406 -343.78406 12.273286 -14.491784 -6.3498893 57.661532 -343.78406 0 303300 -343.78423 -343.78423 1.0453014 -1.346538 1.5814906 2.9009517 -343.78423 0 303400 -343.78423 -343.78423 -0.053492044 -0.026306825 -0.094260831 -0.039908476 -343.78423 0 303500 -343.78423 -343.78423 -0.057958735 0.0057080655 -0.049891499 -0.12969277 -343.78423 0 303600 -343.78423 -343.78423 0.0096543157 0.011881769 0.0084399225 0.0086412557 -343.78423 0 303700 -343.78423 -343.78423 -0.0017655418 -0.0026995604 -0.0018640874 -0.00073297756 -343.78423 0 303800 -343.78423 -343.78423 -0.00050512107 -0.00067162769 8.3281315e-05 -0.00092701683 -343.78423 0 303900 -343.78423 -343.78423 -6.0190893e-06 -6.5570993e-06 -5.097066e-06 -6.4031026e-06 -343.78423 0 303996 -343.78423 -343.78423 -6.9231992e-09 -1.0453959e-08 1.2480154e-10 -1.044044e-08 -343.78423 0 Loop time of 1.2494 on 1 procs for 845 steps with 116 atoms 33.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.780286232 -343.784230634 -343.784230634 Force two-norm initial, final = 1.03477 2.0564e-11 Force max component initial, final = 0.827231 1.29518e-11 Final line search alpha, max atom move = 1 1.29518e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97526 | 0.97526 | 0.97526 | 0.0 | 78.06 Neigh | 0.044443 | 0.044443 | 0.044443 | 0.0 | 3.56 Comm | 0.10752 | 0.10752 | 0.10752 | 0.0 | 8.61 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.07 Other | | 0.121 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 108 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 : 303996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303996 -343.7219 -343.7219 344.26417 -18.883874 392.79746 658.87894 -343.7219 0 304000 -343.72237 -343.72237 -202.51848 -364.98351 -385.83194 143.26002 -343.72237 0 304100 -343.72561 -343.72561 0.93191023 -0.301289 -0.52703628 3.624056 -343.72561 0 304200 -343.72563 -343.72563 0.74039907 0.87372662 0.48430001 0.86317058 -343.72563 0 304300 -343.72563 -343.72563 1.9226771 1.9251318 2.2849728 1.5579267 -343.72563 0 304400 -343.72563 -343.72563 -0.28617829 -0.2710262 -0.59128101 0.0037723328 -343.72563 0 304500 -343.72563 -343.72563 -0.0052996909 -0.0049282624 -0.0038220294 -0.007148781 -343.72563 0 304600 -343.72563 -343.72563 -0.00067998812 -0.0006607503 -0.00042592836 -0.0009532857 -343.72563 0 304649 -343.72563 -343.72563 0.00060230807 0.00011503407 0.00063310994 0.0010587802 -343.72563 0 Loop time of 0.930038 on 1 procs for 653 steps with 116 atoms 34.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.721896875 -343.725630676 -343.725630676 Force two-norm initial, final = 0.978325 1.53754e-06 Force max component initial, final = 0.816067 1.31142e-06 Final line search alpha, max atom move = 1 1.31142e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67781 | 0.67781 | 0.67781 | 0.0 | 72.88 Neigh | 0.098401 | 0.098401 | 0.098401 | 0.0 | 10.58 Comm | 0.042281 | 0.042281 | 0.042281 | 0.0 | 4.55 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.07 Other | | 0.1108 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 304649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304649 -343.66028 -343.66028 151.45962 -206.88839 186.59134 474.67591 -343.66028 0 304700 -343.66227 -343.66227 8.5854023 0.69408218 15.966329 9.0957956 -343.66227 0 304800 -343.66235 -343.66235 -0.98604899 -1.7333916 2.3586802 -3.5834355 -343.66235 0 304900 -343.66235 -343.66235 0.18684063 0.074519508 0.44496354 0.041038847 -343.66235 0 305000 -343.66235 -343.66235 0.23135846 0.22840369 0.19539236 0.27027932 -343.66235 0 305100 -343.66235 -343.66235 0.0024315538 0.01955316 -0.0083240596 -0.0039344388 -343.66235 0 305170 -343.66235 -343.66235 -0.0024604148 -0.0053472859 0.00062954702 -0.0026635054 -343.66235 0 Loop time of 0.545921 on 1 procs for 521 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.660279463 -343.662349993 -343.662349993 Force two-norm initial, final = 0.702984 1.09153e-05 Force max component initial, final = 0.588106 6.62788e-06 Final line search alpha, max atom move = 1 6.62788e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37852 | 0.37852 | 0.37852 | 0.0 | 69.34 Neigh | 0.055084 | 0.055084 | 0.055084 | 0.0 | 10.09 Comm | 0.047283 | 0.047283 | 0.047283 | 0.0 | 8.66 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.09 Other | | 0.06443 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 305170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305170 -343.60002 -343.60002 -62.665855 -381.66176 -59.583526 253.24772 -343.60002 0 305200 -343.60068 -343.60068 -62.141169 -44.328736 -29.40064 -112.69413 -343.60068 0 305300 -343.60072 -343.60072 -0.49046125 -3.4826965 -0.060395717 2.0717085 -343.60072 0 305400 -343.60073 -343.60073 -3.252905 -4.2678719 -2.7855235 -2.7053196 -343.60073 0 305500 -343.60073 -343.60073 0.04781727 0.11605943 -0.24924796 0.27664034 -343.60073 0 305600 -343.60073 -343.60073 -0.0069546444 -0.0076895101 0.0031083505 -0.016282774 -343.60073 0 305616 -343.60073 -343.60073 -0.0013933015 0.00040652868 -0.0010387523 -0.003547681 -343.60073 0 Loop time of 0.552778 on 1 procs for 446 steps with 116 atoms 35.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.600020473 -343.600730668 -343.600730668 Force two-norm initial, final = 0.580231 7.04601e-06 Force max component initial, final = 0.472934 4.39484e-06 Final line search alpha, max atom move = 1 4.39484e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42697 | 0.42697 | 0.42697 | 0.0 | 77.24 Neigh | 0.015955 | 0.015955 | 0.015955 | 0.0 | 2.89 Comm | 0.03557 | 0.03557 | 0.03557 | 0.0 | 6.43 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.07 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.07 Other | | 0.07349 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 305616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305616 -343.54573 -343.54573 -160.13722 -420.63989 -185.26578 125.49402 -343.54573 0 305700 -343.54594 -343.54594 7.0179044 7.9503233 2.829903 10.273487 -343.54594 0 305800 -343.54595 -343.54595 -0.035895295 -0.16744501 -0.099059425 0.15881855 -343.54595 0 305900 -343.54595 -343.54595 -0.072887126 0.0064485493 -0.17869187 -0.046418057 -343.54595 0 306000 -343.54595 -343.54595 0.033286623 0.032054005 0.034769611 0.033036252 -343.54595 0 306100 -343.54595 -343.54595 -0.00088715582 -0.0026825668 0.0054151203 -0.005394021 -343.54595 0 306200 -343.54595 -343.54595 -4.1070637e-05 4.2359204e-05 -2.1174979e-05 -0.00014439613 -343.54595 0 306296 -343.54595 -343.54595 -0.000159515 -0.001123707 0.00037537011 0.00026979187 -343.54595 0 Loop time of 0.617804 on 1 procs for 680 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.545732924 -343.545946313 -343.545946313 Force two-norm initial, final = 0.591946 1.52724e-06 Force max component initial, final = 0.521204 1.39256e-06 Final line search alpha, max atom move = 1 1.39256e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45975 | 0.45975 | 0.45975 | 0.0 | 74.42 Neigh | 0.013163 | 0.013163 | 0.013163 | 0.0 | 2.13 Comm | 0.039093 | 0.039093 | 0.039093 | 0.0 | 6.33 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.03 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.09 Other | | 0.1051 | | | 17.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 306296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306296 -343.50201 -343.50201 -140.97095 -333.91588 -179.90227 90.905293 -343.50201 0 306300 -343.50208 -343.50208 9.4244653 9.7376482 15.377794 3.157954 -343.50208 0 306400 -343.50213 -343.50213 -0.031213584 -0.19115584 -0.40498484 0.50249992 -343.50213 0 306500 -343.50213 -343.50213 0.0051282488 0.01895726 0.091375321 -0.094947834 -343.50213 0 306600 -343.50213 -343.50213 -0.20560246 -0.23441847 -0.14164684 -0.24074207 -343.50213 0 306700 -343.50213 -343.50213 -0.13980212 -0.15881952 -0.10957127 -0.15101557 -343.50213 0 306800 -343.50213 -343.50213 9.2120186e-05 0.00012536959 6.0452728e-05 9.0538235e-05 -343.50213 0 306862 -343.50213 -343.50213 1.3465956e-05 -2.9583303e-05 5.8980607e-05 1.1000563e-05 -343.50213 0 Loop time of 0.50059 on 1 procs for 566 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.502011378 -343.502129459 -343.502129459 Force two-norm initial, final = 0.484179 8.94721e-08 Force max component initial, final = 0.413686 7.30662e-08 Final line search alpha, max atom move = 1 7.30662e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34351 | 0.34351 | 0.34351 | 0.0 | 68.62 Neigh | 0.044818 | 0.044818 | 0.044818 | 0.0 | 8.95 Comm | 0.010329 | 0.010329 | 0.010329 | 0.0 | 2.06 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.04 Modify | 0.012738 | 0.012738 | 0.012738 | 0.0 | 2.54 Other | | 0.08899 | | | 17.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 306862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306862 -343.47342 -343.47342 -78.377027 -198.03783 -118.78709 81.693838 -343.47342 0 306900 -343.47348 -343.47348 7.4121027 17.056405 4.5709447 0.60895811 -343.47348 0 307000 -343.47349 -343.47349 -0.36751273 -0.28285795 0.080196017 -0.89987625 -343.47349 0 307100 -343.47349 -343.47349 -0.18220342 0.020714383 -0.47689522 -0.090429427 -343.47349 0 307200 -343.47349 -343.47349 -0.093923312 -0.22598694 -0.066405651 0.010622654 -343.47349 0 307300 -343.47349 -343.47349 -0.00045596816 -0.0011759651 0.00011974078 -0.00031168018 -343.47349 0 307360 -343.47349 -343.47349 0.00019665042 0.00037554146 0.00030088367 -8.6473858e-05 -343.47349 0 Loop time of 0.462136 on 1 procs for 498 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.473416687 -343.473485665 -343.473485665 Force two-norm initial, final = 0.304573 6.08045e-07 Force max component initial, final = 0.245316 4.65217e-07 Final line search alpha, max atom move = 1 4.65217e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.361 | 0.361 | 0.361 | 0.0 | 78.11 Neigh | 0.032485 | 0.032485 | 0.032485 | 0.0 | 7.03 Comm | 0.0090363 | 0.0090363 | 0.0090363 | 0.0 | 1.96 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.10 Other | | 0.05906 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 307360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307360 -343.4633 -343.4633 -19.400794 -62.297812 -41.159746 45.255177 -343.4633 0 307400 -343.46332 -343.46332 -0.95223536 -1.2566656 4.2384414 -5.8384819 -343.46332 0 307500 -343.46332 -343.46332 -0.39465347 0.18988384 -0.80909827 -0.56474599 -343.46332 0 307600 -343.46332 -343.46332 -0.14981426 -0.13974178 -0.30126319 -0.0084378116 -343.46332 0 307700 -343.46332 -343.46332 -0.07027211 0.026559469 -0.048100682 -0.18927512 -343.46332 0 307800 -343.46332 -343.46332 0.023983289 0.085959508 -0.032039944 0.018030301 -343.46332 0 307888 -343.46332 -343.46332 0.030792309 0.037100178 0.018398556 0.036878194 -343.46332 0 Loop time of 0.490868 on 1 procs for 528 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.46329783 -343.463321494 -343.463321494 Force two-norm initial, final = 0.10954 7.98645e-05 Force max component initial, final = 0.0771648 4.59547e-05 Final line search alpha, max atom move = 1 4.59547e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34913 | 0.34913 | 0.34913 | 0.0 | 71.12 Neigh | 0.0050952 | 0.0050952 | 0.0050952 | 0.0 | 1.04 Comm | 0.022023 | 0.022023 | 0.022023 | 0.0 | 4.49 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.03 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.11 Other | | 0.114 | | | 23.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 307888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307888 -343.47288 -343.47288 27.840917 58.988757 39.534779 -15.000786 -343.47288 0 307900 -343.47289 -343.47289 -1.8540366 -1.7767679 1.1714622 -4.9568041 -343.47289 0 308000 -343.4729 -343.4729 0.097661613 0.070168214 0.58961134 -0.36679471 -343.4729 0 308100 -343.4729 -343.4729 0.17720458 -0.15798863 0.58818046 0.10142192 -343.4729 0 308200 -343.4729 -343.4729 0.09343744 0.010690569 -0.076010253 0.34563201 -343.4729 0 308300 -343.4729 -343.4729 0.0015759562 0.0071511375 0.00083739824 -0.003260667 -343.4729 0 308400 -343.4729 -343.4729 0.00010822794 0.00013837718 0.00020920554 -2.2898902e-05 -343.4729 0 308500 -343.4729 -343.4729 3.5047326e-06 4.2111396e-06 4.8586225e-06 1.4444358e-06 -343.4729 0 308600 -343.4729 -343.4729 1.9684819e-07 1.6336959e-07 1.8219953e-07 2.4497544e-07 -343.4729 0 308700 -343.4729 -343.4729 2.29818e-09 -4.4776171e-09 1.4507051e-08 -3.1348933e-09 -343.4729 0 308750 -343.4729 -343.4729 -8.0108253e-10 -1.1636896e-09 -2.7090319e-09 1.4694739e-09 -343.4729 0 Loop time of 1.1145 on 1 procs for 862 steps with 116 atoms 34.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.472880311 -343.472895285 -343.472895285 Force two-norm initial, final = 0.0912192 5.26821e-12 Force max component initial, final = 0.0730648 3.35549e-12 Final line search alpha, max atom move = 1 3.35549e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9533 | 0.9533 | 0.9533 | 0.0 | 85.54 Neigh | 0.018844 | 0.018844 | 0.018844 | 0.0 | 1.69 Comm | 0.016251 | 0.016251 | 0.016251 | 0.0 | 1.46 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.08 Other | | 0.125 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 308750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308750 -343.5009 -343.5009 87.406722 193.02906 117.04488 -47.853774 -343.5009 0 308800 -343.50095 -343.50095 -1.3996559 -3.4733817 -0.77246853 0.046882603 -343.50095 0 308900 -343.50095 -343.50095 0.53312462 0.69432345 0.67269614 0.23235425 -343.50095 0 309000 -343.50095 -343.50095 -0.074826973 -0.073453137 -0.25970489 0.10867711 -343.50095 0 309100 -343.50095 -343.50095 -0.029126599 -0.12222715 0.0076477325 0.02719962 -343.50095 0 309200 -343.50095 -343.50095 -0.0063461239 -0.0064628557 -0.0035802236 -0.0089952924 -343.50095 0 309300 -343.50095 -343.50095 -1.1297372e-05 -1.0406189e-05 -3.8681416e-05 1.519549e-05 -343.50095 0 309400 -343.50095 -343.50095 -8.6062992e-07 2.3960637e-06 -3.2242343e-06 -1.7537192e-06 -343.50095 0 309500 -343.50095 -343.50095 -3.6262251e-07 -3.202974e-07 -3.6021771e-07 -4.0735243e-07 -343.50095 0 309538 -343.50095 -343.50095 -1.4803028e-07 -9.2375958e-08 -1.9011176e-07 -1.6160312e-07 -343.50095 0 Loop time of 0.784433 on 1 procs for 788 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.500900134 -343.500947726 -343.500947726 Force two-norm initial, final = 0.286758 3.30041e-10 Force max component initial, final = 0.239096 2.35489e-10 Final line search alpha, max atom move = 1 2.35489e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63038 | 0.63038 | 0.63038 | 0.0 | 80.36 Neigh | 0.0027544 | 0.0027544 | 0.0027544 | 0.0 | 0.35 Comm | 0.036516 | 0.036516 | 0.036516 | 0.0 | 4.66 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.03 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.10 Other | | 0.1138 | | | 14.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 309538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309538 -343.54408 -343.54408 150.14589 327.7319 177.99747 -55.291697 -343.54408 0 309600 -343.54417 -343.54417 -0.18974796 -0.012729864 -1.233034 0.67651996 -343.54417 0 309700 -343.54417 -343.54417 -0.074205799 0.073374946 -0.15036248 -0.14562987 -343.54417 0 309800 -343.54417 -343.54417 -0.011588619 -0.019997619 0.0094389733 -0.024207213 -343.54417 0 309900 -343.54417 -343.54417 -0.001078371 -0.0029701499 -0.0024164133 0.0021514503 -343.54417 0 310000 -343.54417 -343.54417 -1.2472491e-06 3.0371595e-05 6.4349436e-06 -4.0548286e-05 -343.54417 0 310100 -343.54417 -343.54417 -6.3224796e-07 4.352093e-07 1.0419916e-06 -3.3739448e-06 -343.54417 0 310200 -343.54417 -343.54417 -5.6513418e-08 3.4206499e-10 -1.0131955e-07 -6.8562765e-08 -343.54417 0 310274 -343.54417 -343.54417 -4.2355151e-10 1.1018547e-09 3.7588617e-09 -6.131371e-09 -343.54417 0 Loop time of 1.00095 on 1 procs for 736 steps with 116 atoms 32.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.544081611 -343.544171059 -343.544171059 Force two-norm initial, final = 0.467807 9.23426e-12 Force max component initial, final = 0.405979 7.59728e-12 Final line search alpha, max atom move = 1 7.59728e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77637 | 0.77637 | 0.77637 | 0.0 | 77.56 Neigh | 0.0025382 | 0.0025382 | 0.0025382 | 0.0 | 0.25 Comm | 0.06548 | 0.06548 | 0.06548 | 0.0 | 6.54 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.07 Other | | 0.1557 | | | 15.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 310274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310274 -343.59817 -343.59817 174.23394 415.07277 189.45099 -81.821952 -343.59817 0 310300 -343.59832 -343.59832 -2.3448997 -10.028297 5.8142907 -2.8206928 -343.59832 0 310400 -343.59833 -343.59833 -0.0085989308 -0.053131857 -0.10833164 0.13566671 -343.59833 0 310500 -343.59833 -343.59833 0.35246073 0.6390215 0.30816851 0.11019218 -343.59833 0 310600 -343.59833 -343.59833 -0.010045664 -0.010806011 -0.0093503577 -0.0099806237 -343.59833 0 310700 -343.59833 -343.59833 5.3962346e-06 2.6210003e-05 0.00010117529 -0.00011119659 -343.59833 0 310800 -343.59833 -343.59833 3.5737736e-09 -1.0346085e-07 1.4998729e-07 -3.5805122e-08 -343.59833 0 310900 -343.59833 -343.59833 3.9670383e-09 5.8833323e-09 2.8321771e-09 3.1856056e-09 -343.59833 0 Loop time of 0.792989 on 1 procs for 626 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.598166173 -343.598325676 -343.598325676 Force two-norm initial, final = 0.575455 9.60602e-12 Force max component initial, final = 0.514243 7.2881e-12 Final line search alpha, max atom move = 1 7.2881e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63657 | 0.63657 | 0.63657 | 0.0 | 80.27 Neigh | 0.00386 | 0.00386 | 0.00386 | 0.0 | 0.49 Comm | 0.022308 | 0.022308 | 0.022308 | 0.0 | 2.81 Output | 0.015044 | 0.015044 | 0.015044 | 0.0 | 1.90 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.07 Other | | 0.1146 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 310900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310900 -343.65855 -343.65855 78.249261 366.26805 69.875835 -201.39611 -343.65855 0 311000 -343.6591 -343.6591 0.07802587 2.8489007 -0.37445725 -2.2403658 -343.6591 0 311100 -343.6591 -343.6591 1.2942466 1.5403669 -1.2104952 3.5528681 -343.6591 0 311200 -343.6591 -343.6591 -0.088248284 0.063339017 -0.1912872 -0.13679667 -343.6591 0 311300 -343.6591 -343.6591 0.0083935961 0.12670366 -0.02592025 -0.075602618 -343.6591 0 311400 -343.6591 -343.6591 -3.0274033e-05 0.00059840326 0.00017965507 -0.00086888042 -343.6591 0 311500 -343.6591 -343.6591 -0.00022756963 -0.0002973525 -2.4004733e-05 -0.00036135165 -343.6591 0 311600 -343.6591 -343.6591 -1.0769603e-05 -1.7903275e-05 -3.3836037e-05 1.9430504e-05 -343.6591 0 311700 -343.6591 -343.6591 -3.6007145e-09 4.6740101e-09 4.3677139e-08 -5.9153293e-08 -343.6591 0 311707 -343.6591 -343.6591 1.324285e-08 2.7733959e-08 6.6008005e-09 5.393789e-09 -343.6591 0 Loop time of 1.03623 on 1 procs for 807 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.658548086 -343.659102373 -343.659102373 Force two-norm initial, final = 0.531952 4.01364e-11 Force max component initial, final = 0.453851 3.43581e-11 Final line search alpha, max atom move = 1 3.43581e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84681 | 0.84681 | 0.84681 | 0.0 | 81.72 Neigh | 0.063184 | 0.063184 | 0.063184 | 0.0 | 6.10 Comm | 0.025747 | 0.025747 | 0.025747 | 0.0 | 2.48 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.07 Other | | 0.09954 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 311707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311707 -343.71933 -343.71933 -137.74587 170.21137 -171.22748 -412.22149 -343.71933 0 311800 -343.72099 -343.72099 3.4936844 0.29157227 6.2963877 3.8930932 -343.72099 0 311900 -343.72101 -343.72101 0.13824858 -2.051253 0.39460015 2.0713986 -343.72101 0 312000 -343.72101 -343.72101 -0.053025643 0.025068252 0.0069864326 -0.19113161 -343.72101 0 312070 -343.72101 -343.72101 0.0015926985 -0.0030008835 0.0044491864 0.0033297926 -343.72101 0 Loop time of 0.593235 on 1 procs for 363 steps with 116 atoms 33.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.719331397 -343.721009593 -343.721009593 Force two-norm initial, final = 0.611722 9.42534e-06 Force max component initial, final = 0.510831 5.51382e-06 Final line search alpha, max atom move = 1 5.51382e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48033 | 0.48033 | 0.48033 | 0.0 | 80.97 Neigh | 0.058148 | 0.058148 | 0.058148 | 0.0 | 9.80 Comm | 0.029961 | 0.029961 | 0.029961 | 0.0 | 5.05 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.07 Other | | 0.02431 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 312070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312070 -343.7744 -343.7744 -325.81465 -14.018674 -382.77444 -580.65083 -343.7744 0 312100 -343.77724 -343.77724 -46.891221 -0.96137637 -8.3981468 -131.31414 -343.77724 0 312200 -343.77744 -343.77744 -25.930295 -22.953816 -34.01535 -20.821719 -343.77744 0 312300 -343.77745 -343.77745 -2.8189384 -1.5876214 -5.4553899 -1.413804 -343.77745 0 312400 -343.77745 -343.77745 0.00028985536 0.11554276 0.017910592 -0.13258379 -343.77745 0 312494 -343.77745 -343.77745 -0.00056567811 0.0030631779 0.0027362011 -0.0074964133 -343.77745 0 Loop time of 0.694626 on 1 procs for 424 steps with 116 atoms 34.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.774398229 -343.77745107 -343.77745107 Force two-norm initial, final = 0.886299 1.06299e-05 Force max component initial, final = 0.719469 9.28776e-06 Final line search alpha, max atom move = 1 9.28776e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4984 | 0.4984 | 0.4984 | 0.0 | 71.75 Neigh | 0.074911 | 0.074911 | 0.074911 | 0.0 | 10.78 Comm | 0.038352 | 0.038352 | 0.038352 | 0.0 | 5.52 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.0046902 | 0.0046902 | 0.0046902 | 0.0 | 0.68 Other | | 0.07818 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 109 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 : 312494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312494 -343.81941 -343.81941 -356.95509 -14.374861 -458.94418 -597.54624 -343.81941 0 312500 -343.82139 -343.82139 292.23084 238.43657 120.30291 517.95304 -343.82139 0 312600 -343.82263 -343.82263 -1.0543435 -1.3865335 -2.2518982 0.47540114 -343.82263 0 312700 -343.82266 -343.82266 1.9523029 -4.5315883 3.1550863 7.2334106 -343.82266 0 312800 -343.82266 -343.82266 -2.2384092 -3.1179446 -3.1303186 -0.4669643 -343.82266 0 312900 -343.82266 -343.82266 -0.0043415317 0.01216211 -0.013670607 -0.011516099 -343.82266 0 313000 -343.82266 -343.82266 -0.00020036028 -0.00023213885 -0.00017580777 -0.00019313422 -343.82266 0 313100 -343.82266 -343.82266 -5.2391821e-06 -7.9410612e-06 -4.554847e-06 -3.221638e-06 -343.82266 0 313200 -343.82266 -343.82266 3.5774754e-07 3.5308911e-07 3.6626557e-07 3.5388794e-07 -343.82266 0 313300 -343.82266 -343.82266 -2.3692937e-09 -1.1571318e-09 -2.7080708e-09 -3.2426784e-09 -343.82266 0 313364 -343.82266 -343.82266 3.7371995e-09 2.6593998e-09 4.6402857e-09 3.911913e-09 -343.82266 0 Loop time of 1.20168 on 1 procs for 870 steps with 116 atoms 38.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.819407261 -343.822658867 -343.822658867 Force two-norm initial, final = 0.95691 8.4155e-12 Force max component initial, final = 0.740194 5.74844e-12 Final line search alpha, max atom move = 1 5.74844e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90107 | 0.90107 | 0.90107 | 0.0 | 74.98 Neigh | 0.071023 | 0.071023 | 0.071023 | 0.0 | 5.91 Comm | 0.073025 | 0.073025 | 0.073025 | 0.0 | 6.08 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.012131 | 0.012131 | 0.012131 | 0.0 | 1.01 Other | | 0.1442 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313364 -343.84845 -343.84845 -243.29966 167.64074 -425.10613 -472.43359 -343.84845 0 313400 -343.85054 -343.85054 -98.547128 -86.048201 -71.472695 -138.12049 -343.85054 0 313500 -343.85064 -343.85064 -2.186841 -3.6561371 -0.22335435 -2.6810314 -343.85064 0 313600 -343.85064 -343.85064 0.57759643 2.6936579 -2.4858558 1.5249872 -343.85064 0 313700 -343.85064 -343.85064 0.02866681 0.078065325 -0.13681605 0.14475116 -343.85064 0 313800 -343.85064 -343.85064 0.10854539 0.2070208 0.0012439597 0.11737142 -343.85064 0 313900 -343.85064 -343.85064 0.14419983 0.1834347 0.26153711 -0.012372338 -343.85064 0 314000 -343.85064 -343.85064 0.035870902 0.065580881 0.037936295 0.00409553 -343.85064 0 314100 -343.85064 -343.85064 -0.014733895 0.12979698 -0.17405417 5.5509193e-05 -343.85064 0 314200 -343.85064 -343.85064 -0.0065981349 -0.015553705 0.0048481015 -0.0090888014 -343.85064 0 314300 -343.85064 -343.85064 -0.00027471242 0.00039660843 -0.0011817117 -3.9034012e-05 -343.85064 0 314400 -343.85064 -343.85064 -4.7613945e-05 -4.8749821e-05 -3.0999652e-05 -6.3092361e-05 -343.85064 0 314500 -343.85064 -343.85064 1.6284883e-07 -1.5167925e-07 -1.7782582e-07 8.1805155e-07 -343.85064 0 314546 -343.85064 -343.85064 3.265281e-08 3.4303035e-08 2.700059e-08 3.6654804e-08 -343.85064 0 Loop time of 1.2653 on 1 procs for 1182 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.848450343 -343.85063992 -343.85063992 Force two-norm initial, final = 0.830805 7.63037e-11 Force max component initial, final = 0.585033 4.53898e-11 Final line search alpha, max atom move = 1 4.53898e-11 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94856 | 0.94856 | 0.94856 | 0.0 | 74.97 Neigh | 0.10193 | 0.10193 | 0.10193 | 0.0 | 8.06 Comm | 0.055611 | 0.055611 | 0.055611 | 0.0 | 4.40 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.09 Other | | 0.1578 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314546 -343.85435 -343.85435 -84.818772 403.98452 -378.95136 -279.48947 -343.85435 0 314600 -343.85538 -343.85538 -1.1567272 -3.7360417 0.63408634 -0.36822635 -343.85538 0 314700 -343.85541 -343.85541 0.27749388 0.62310226 0.40966507 -0.20028569 -343.85541 0 314800 -343.85541 -343.85541 -0.050718805 -0.074277383 -0.03431093 -0.043568102 -343.85541 0 314900 -343.85541 -343.85541 0.070495748 0.040714745 0.087824091 0.08294841 -343.85541 0 315000 -343.85541 -343.85541 0.01551639 0.028177528 0.017554585 0.00081705818 -343.85541 0 315100 -343.85541 -343.85541 0.022275191 0.032666735 0.0099791108 0.024179727 -343.85541 0 315200 -343.85541 -343.85541 0.001075136 -0.0015322259 0.0027669547 0.0019906793 -343.85541 0 315300 -343.85541 -343.85541 6.8407342e-06 -0.00026191901 0.00024403304 3.8408175e-05 -343.85541 0 315332 -343.85541 -343.85541 4.1402547e-06 9.1081487e-06 6.9225573e-05 -6.5912958e-05 -343.85541 0 Loop time of 0.822442 on 1 procs for 786 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.854348483 -343.855410826 -343.855410826 Force two-norm initial, final = 0.774854 1.19279e-07 Force max component initial, final = 0.500166 8.57428e-08 Final line search alpha, max atom move = 1 8.57428e-08 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62494 | 0.62494 | 0.62494 | 0.0 | 75.99 Neigh | 0.02985 | 0.02985 | 0.02985 | 0.0 | 3.63 Comm | 0.057675 | 0.057675 | 0.057675 | 0.0 | 7.01 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.03 Modify | 0.006377 | 0.006377 | 0.006377 | 0.0 | 0.78 Other | | 0.1033 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 46 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 : 315332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315332 -343.8327 -343.8327 87.595262 563.92396 -329.58026 28.442094 -343.8327 0 315400 -343.83352 -343.83352 2.5203612 -1.6621772 1.5923504 7.6309103 -343.83352 0 315500 -343.83353 -343.83353 3.1905514 6.2646306 -0.97106572 4.2780894 -343.83353 0 315600 -343.83355 -343.83355 -1.1788188 -1.3979329 -1.7438746 -0.39464889 -343.83355 0 315700 -343.83355 -343.83355 -0.0040584346 0.0176391 -0.0080141324 -0.021800271 -343.83355 0 315800 -343.83355 -343.83355 -0.000141919 0.00088552231 -0.00033839076 -0.00097288855 -343.83355 0 315900 -343.83355 -343.83355 -0.00019101234 -8.103684e-05 -0.000135921 -0.00035607918 -343.83355 0 316000 -343.83355 -343.83355 -1.4504175e-06 -1.927822e-06 -1.1558372e-06 -1.2675934e-06 -343.83355 0 316100 -343.83355 -343.83355 -2.8404287e-07 -2.0919303e-07 -3.1688879e-07 -3.2604679e-07 -343.83355 0 316182 -343.83355 -343.83355 -2.392582e-09 -4.2188624e-09 -1.2681026e-09 -1.6907809e-09 -343.83355 0 Loop time of 1.06027 on 1 procs for 850 steps with 116 atoms 38.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.832696537 -343.833546684 -343.833546684 Force two-norm initial, final = 0.813732 5.97191e-12 Force max component initial, final = 0.698135 5.21998e-12 Final line search alpha, max atom move = 1 5.21998e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93115 | 0.93115 | 0.93115 | 0.0 | 87.82 Neigh | 0.043411 | 0.043411 | 0.043411 | 0.0 | 4.09 Comm | 0.016724 | 0.016724 | 0.016724 | 0.0 | 1.58 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.08 Other | | 0.06795 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 316182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316182 -343.7887 -343.7887 188.71511 510.51061 -285.08631 340.72105 -343.7887 0 316200 -343.79029 -343.79029 -7.9698394 -3.2295777 -0.80356067 -19.87638 -343.79029 0 316300 -343.79043 -343.79043 -1.2350145 -0.53286237 -1.619598 -1.552583 -343.79043 0 316400 -343.79044 -343.79044 0.82361727 1.3422664 0.60860294 0.51998242 -343.79044 0 316500 -343.79044 -343.79044 0.11446797 -0.025844139 0.036587703 0.33266036 -343.79044 0 316600 -343.79044 -343.79044 -0.00082286445 -0.012187166 0.0058704274 0.0038481455 -343.79044 0 316700 -343.79044 -343.79044 -0.0012067036 0.00020938444 -0.0026784981 -0.0011509973 -343.79044 0 316800 -343.79044 -343.79044 -0.00010037359 -0.0001377732 -0.00014608798 -1.7259587e-05 -343.79044 0 316900 -343.79044 -343.79044 -1.2293367e-06 1.2783679e-06 -2.8067549e-06 -2.1596233e-06 -343.79044 0 316955 -343.79044 -343.79044 -1.0532915e-07 -8.444091e-08 -7.23566e-08 -1.5918993e-07 -343.79044 0 Loop time of 0.8322 on 1 procs for 773 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.788696995 -343.790441743 -343.790441743 Force two-norm initial, final = 0.850331 2.40733e-10 Force max component initial, final = 0.63206 1.97106e-10 Final line search alpha, max atom move = 1 1.97106e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59106 | 0.59106 | 0.59106 | 0.0 | 71.02 Neigh | 0.083512 | 0.083512 | 0.083512 | 0.0 | 10.04 Comm | 0.027007 | 0.027007 | 0.027007 | 0.0 | 3.25 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.09 Other | | 0.1297 | | | 15.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 316955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316955 -343.7347 -343.7347 180.7896 275.45269 -239.35996 506.27608 -343.7347 0 317000 -343.73734 -343.73734 12.469203 29.949004 8.5735929 -1.1149886 -343.73734 0 317100 -343.73741 -343.73741 2.091789 0.071156554 1.0241821 5.1800284 -343.73741 0 317200 -343.73742 -343.73742 -0.92609989 -0.46876948 -2.18226 -0.12727016 -343.73742 0 317300 -343.73742 -343.73742 -0.37906305 -0.96361494 -0.3389959 0.16542168 -343.73742 0 317400 -343.73742 -343.73742 0.0084601315 0.00075483224 0.0066728035 0.017952759 -343.73742 0 317500 -343.73742 -343.73742 6.6095095e-05 6.2613539e-05 0.0040240341 -0.0038883624 -343.73742 0 317582 -343.73742 -343.73742 6.8049881e-08 1.6730401e-06 -5.4022604e-06 3.93337e-06 -343.73742 0 Loop time of 0.878283 on 1 procs for 627 steps with 116 atoms 34.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.734702961 -343.737415699 -343.737415699 Force two-norm initial, final = 0.797425 2.59386e-08 Force max component initial, final = 0.626928 6.69297e-09 Final line search alpha, max atom move = 1 6.69297e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61841 | 0.61841 | 0.61841 | 0.0 | 70.41 Neigh | 0.040638 | 0.040638 | 0.040638 | 0.0 | 4.63 Comm | 0.08629 | 0.08629 | 0.08629 | 0.0 | 9.82 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.07 Other | | 0.1322 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 109 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317582 -343.67107 -343.67107 88.384715 -96.012482 -173.05606 534.22269 -343.67107 0 317600 -343.67348 -343.67348 14.126586 18.44692 11.201509 12.73133 -343.67348 0 317700 -343.6737 -343.6737 -0.83428267 -0.17047954 0.14226131 -2.4746298 -343.6737 0 317800 -343.67371 -343.67371 -0.063734445 -1.1680104 -0.22588757 1.2026947 -343.67371 0 317900 -343.67371 -343.67371 0.27629194 -0.057411153 0.36452719 0.52175977 -343.67371 0 318000 -343.67371 -343.67371 -1.573797e-05 -0.00016180579 -0.00091530942 0.0010299013 -343.67371 0 318100 -343.67371 -343.67371 1.5627589e-07 1.7112249e-07 1.1168216e-07 1.8602303e-07 -343.67371 0 318149 -343.67371 -343.67371 3.0750993e-07 1.4465069e-07 5.4376886e-07 2.3411024e-07 -343.67371 0 Loop time of 0.814576 on 1 procs for 567 steps with 116 atoms 33.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.671072476 -343.673711466 -343.673711466 Force two-norm initial, final = 0.734165 7.60469e-10 Force max component initial, final = 0.661638 6.73565e-10 Final line search alpha, max atom move = 1 6.73565e-10 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62231 | 0.62231 | 0.62231 | 0.0 | 76.40 Neigh | 0.07003 | 0.07003 | 0.07003 | 0.0 | 8.60 Comm | 0.011734 | 0.011734 | 0.011734 | 0.0 | 1.44 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.06 Other | | 0.1098 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 318149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318149 -343.58471 -343.58471 15.715944 -416.48688 -113.80622 577.44093 -343.58471 0 318200 -343.58761 -343.58761 -65.628776 -76.344199 -64.416698 -56.125431 -343.58761 0 318300 -343.58767 -343.58767 -0.35228042 0.013557138 -0.64883999 -0.4215584 -343.58767 0 318400 -343.58767 -343.58767 -0.845513 -0.89469971 -0.19158141 -1.4502579 -343.58767 0 318500 -343.58767 -343.58767 -0.26283892 -0.14596419 -0.49573706 -0.1468155 -343.58767 0 318600 -343.58767 -343.58767 -0.14919345 -0.1574647 -0.21542318 -0.07469246 -343.58767 0 318700 -343.58767 -343.58767 -0.012906919 -0.021116622 -0.013935911 -0.0036682249 -343.58767 0 318800 -343.58767 -343.58767 -0.006669905 -0.0060474951 0.0074509785 -0.021413198 -343.58767 0 318900 -343.58767 -343.58767 0.00093199218 0.001233496 0.00038506705 0.0011774135 -343.58767 0 318999 -343.58767 -343.58767 -1.4573113e-07 5.4974551e-06 -2.0311389e-06 -3.9035096e-06 -343.58767 0 Loop time of 1.2598 on 1 procs for 850 steps with 116 atoms 33.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.584713419 -343.587667812 -343.587667812 Force two-norm initial, final = 0.918166 1.2845e-08 Force max component initial, final = 0.715196 6.81207e-09 Final line search alpha, max atom move = 1 6.81207e-09 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97602 | 0.97602 | 0.97602 | 0.0 | 77.47 Neigh | 0.081946 | 0.081946 | 0.081946 | 0.0 | 6.50 Comm | 0.053023 | 0.053023 | 0.053023 | 0.0 | 4.21 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.07 Other | | 0.1478 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318999 -343.47552 -343.47552 -8.5197142 -561.24108 -102.78637 638.46831 -343.47552 0 319000 -343.47599 -343.47599 -19.856979 -79.907258 67.271017 -46.934697 -343.47599 0 319100 -343.47893 -343.47893 -1.2091079 -8.6291876 -10.95958 15.961444 -343.47893 0 319200 -343.479 -343.479 -0.37350708 -0.40989721 0.90783766 -1.6184617 -343.479 0 319300 -343.479 -343.479 -0.12951578 0.013592632 -0.1914394 -0.21070059 -343.479 0 319400 -343.479 -343.479 0.0052869461 0.0064353399 -0.013755305 0.023180804 -343.479 0 319500 -343.479 -343.479 0.004053734 -0.0058479503 0.004116679 0.013892473 -343.479 0 319600 -343.479 -343.479 0.002137463 0.0015471293 0.0027192024 0.0021460572 -343.479 0 319693 -343.479 -343.479 0.00027511736 0.00033890017 0.00022132092 0.000265131 -343.479 0 Loop time of 1.06349 on 1 procs for 694 steps with 116 atoms 33.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.475515996 -343.478999218 -343.478999218 Force two-norm initial, final = 1.08447 6.38708e-07 Force max component initial, final = 0.790764 4.19979e-07 Final line search alpha, max atom move = 1 4.19979e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7212 | 0.7212 | 0.7212 | 0.0 | 67.81 Neigh | 0.16749 | 0.16749 | 0.16749 | 0.0 | 15.75 Comm | 0.05588 | 0.05588 | 0.05588 | 0.0 | 5.25 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.06 Other | | 0.1181 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 319693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319693 -343.35894 -343.35894 -25.194275 -599.05299 -127.38676 650.85692 -343.35894 0 319700 -343.36168 -343.36168 -154.31878 -138.57396 -314.8074 -9.5749908 -343.36168 0 319800 -343.36236 -343.36236 -20.262631 -38.980794 -12.052331 -9.7547688 -343.36236 0 319900 -343.36239 -343.36239 -0.028648383 -0.23506238 -0.12621753 0.27533476 -343.36239 0 320000 -343.36239 -343.36239 -0.11772945 -0.02932294 -0.34719849 0.023333082 -343.36239 0 320100 -343.36239 -343.36239 0.0066875944 0.009182243 -0.0065035747 0.017384115 -343.36239 0 320200 -343.36239 -343.36239 -0.001956407 -0.0013716472 -0.0016477706 -0.0028498031 -343.36239 0 320300 -343.36239 -343.36239 2.0398071e-06 4.209551e-06 1.2686855e-06 6.4118483e-07 -343.36239 0 320400 -343.36239 -343.36239 -7.1372901e-09 -5.0973921e-09 -5.4013444e-09 -1.0913134e-08 -343.36239 0 320500 -343.36239 -343.36239 3.2985311e-09 -1.3148324e-09 -8.2091126e-09 1.9419538e-08 -343.36239 0 320529 -343.36239 -343.36239 2.6602911e-09 1.5984895e-08 2.590747e-09 -1.0594769e-08 -343.36239 0 Loop time of 1.25852 on 1 procs for 836 steps with 116 atoms 33.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.358944501 -343.362394905 -343.362394905 Force two-norm initial, final = 1.12919 2.42907e-11 Force max component initial, final = 0.806094 1.98087e-11 Final line search alpha, max atom move = 1 1.98087e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88392 | 0.88392 | 0.88392 | 0.0 | 70.23 Neigh | 0.1026 | 0.1026 | 0.1026 | 0.0 | 8.15 Comm | 0.082433 | 0.082433 | 0.082433 | 0.0 | 6.55 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.07 Other | | 0.1885 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 320529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320529 -343.24856 -343.24856 2.9065077 -531.16771 -119.49464 659.38187 -343.24856 0 320600 -343.2518 -343.2518 15.738274 15.683174 24.699162 6.832487 -343.2518 0 320700 -343.25188 -343.25188 0.57189449 -1.2575111 2.4223818 0.55081279 -343.25188 0 320800 -343.25188 -343.25188 -0.94762736 -1.3438898 -0.77050878 -0.72848352 -343.25188 0 320900 -343.25188 -343.25188 -0.038007021 -0.016934944 -0.0010970615 -0.095989059 -343.25188 0 321000 -343.25188 -343.25188 -0.027452396 -0.0095004469 -0.010610126 -0.062246616 -343.25188 0 321100 -343.25188 -343.25188 0.0016569759 0.0016259542 0.0014656011 0.0018793724 -343.25188 0 321128 -343.25188 -343.25188 1.0580004e-05 -2.4292602e-05 -2.1070415e-05 7.710303e-05 -343.25188 0 Loop time of 0.986929 on 1 procs for 599 steps with 116 atoms 32.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.248555877 -343.251882053 -343.251882053 Force two-norm initial, final = 1.08175 1.78155e-07 Force max component initial, final = 0.816649 9.54552e-08 Final line search alpha, max atom move = 1 9.54552e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65828 | 0.65828 | 0.65828 | 0.0 | 66.70 Neigh | 0.11991 | 0.11991 | 0.11991 | 0.0 | 12.15 Comm | 0.042245 | 0.042245 | 0.042245 | 0.0 | 4.28 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.06 Other | | 0.1658 | | | 16.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 132 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321128 -343.15133 -343.15133 63.804173 -395.93493 -82.195062 669.54251 -343.15133 0 321200 -343.15446 -343.15446 -40.307499 -49.506928 -87.122012 15.706444 -343.15446 0 321300 -343.15456 -343.15456 1.1531485 0.41261878 1.0468794 1.9999472 -343.15456 0 321400 -343.15456 -343.15456 0.34693384 -0.042212443 0.8093034 0.27371057 -343.15456 0 321500 -343.15456 -343.15456 0.71814616 1.2595273 0.021142422 0.87376877 -343.15456 0 321600 -343.15456 -343.15456 -0.00023485816 -0.00025528694 0.001194733 -0.0016440205 -343.15456 0 321700 -343.15456 -343.15456 0.00065442109 0.00073954117 0.00054076878 0.00068295332 -343.15456 0 321800 -343.15456 -343.15456 1.8011779e-05 2.4363283e-05 3.2814244e-05 -3.1421916e-06 -343.15456 0 321859 -343.15456 -343.15456 -1.6495151e-05 -1.6528283e-05 -5.3412312e-06 -2.7615938e-05 -343.15456 0 Loop time of 0.871872 on 1 procs for 731 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.151329909 -343.154563843 -343.154563843 Force two-norm initial, final = 0.993744 4.04908e-08 Force max component initial, final = 0.829267 3.41941e-08 Final line search alpha, max atom move = 1 3.41941e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65118 | 0.65118 | 0.65118 | 0.0 | 74.69 Neigh | 0.071369 | 0.071369 | 0.071369 | 0.0 | 8.19 Comm | 0.015041 | 0.015041 | 0.015041 | 0.0 | 1.73 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.08 Other | | 0.1334 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 321859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321859 -343.06958 -343.06958 103.86448 -278.49478 -52.819052 642.90728 -343.06958 0 321900 -343.07234 -343.07234 7.8414804 10.4609 6.1644263 6.8991148 -343.07234 0 322000 -343.07248 -343.07248 -9.310664 -16.958321 4.1839932 -15.157664 -343.07248 0 322100 -343.07249 -343.07249 1.4199872 -0.96996392 3.488479 1.7414466 -343.07249 0 322200 -343.07249 -343.07249 -0.13369747 -0.15049521 0.026952952 -0.27755015 -343.07249 0 322300 -343.07249 -343.07249 0.050738375 0.015354132 0.073871285 0.062989708 -343.07249 0 322400 -343.07249 -343.07249 0.068559543 0.18130388 0.00418941 0.020185342 -343.07249 0 322500 -343.07249 -343.07249 0.0044771028 0.0043329533 0.00093267506 0.0081656799 -343.07249 0 322600 -343.07249 -343.07249 0.0049532296 0.0040610574 0.0060180404 0.0047805908 -343.07249 0 322700 -343.07249 -343.07249 3.3126563e-07 1.6626651e-07 8.3568358e-07 -8.153214e-09 -343.07249 0 322800 -343.07249 -343.07249 -1.1591871e-08 4.7142743e-08 7.6053109e-08 -1.5797147e-07 -343.07249 0 322859 -343.07249 -343.07249 -1.8792794e-09 -3.1638114e-09 -4.2541095e-09 1.7800827e-09 -343.07249 0 Loop time of 1.37609 on 1 procs for 1000 steps with 116 atoms 37.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.069584525 -343.072492468 -343.072492468 Force two-norm initial, final = 0.8956 7.20191e-12 Force max component initial, final = 0.796357 5.26996e-12 Final line search alpha, max atom move = 1 5.26996e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.107 | 1.107 | 1.107 | 0.0 | 80.45 Neigh | 0.074175 | 0.074175 | 0.074175 | 0.0 | 5.39 Comm | 0.077271 | 0.077271 | 0.077271 | 0.0 | 5.62 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.07 Other | | 0.1164 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 322859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322859 -343.00496 -343.00496 120.74449 -180.61125 -34.650743 577.49548 -343.00496 0 322900 -343.00719 -343.00719 48.908322 100.5266 10.945586 35.252783 -343.00719 0 323000 -343.00729 -343.00729 0.271106 -0.22566499 -0.22126899 1.260252 -343.00729 0 323100 -343.0073 -343.0073 0.88453191 1.3681075 1.3849431 -0.099454807 -343.0073 0 323200 -343.0073 -343.0073 0.54426406 0.91178621 0.69440417 0.026601814 -343.0073 0 323300 -343.0073 -343.0073 0.1622061 0.30481565 0.14745314 0.034349512 -343.0073 0 323400 -343.0073 -343.0073 0.0094129562 -0.020650644 0.024121463 0.024768049 -343.0073 0 323500 -343.0073 -343.0073 0.0080563083 0.0026927466 -0.011681082 0.03315726 -343.0073 0 323600 -343.0073 -343.0073 2.7436125e-05 3.944493e-05 -5.372621e-05 9.6589656e-05 -343.0073 0 323680 -343.0073 -343.0073 -1.0821526e-05 -9.9343624e-06 -1.0518905e-05 -1.2011311e-05 -343.0073 0 Loop time of 1.12721 on 1 procs for 821 steps with 116 atoms 36.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.004964446 -343.007304889 -343.007304889 Force two-norm initial, final = 0.774273 2.35174e-08 Force max component initial, final = 0.715434 1.48784e-08 Final line search alpha, max atom move = 1 1.48784e-08 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89056 | 0.89056 | 0.89056 | 0.0 | 79.01 Neigh | 0.072944 | 0.072944 | 0.072944 | 0.0 | 6.47 Comm | 0.04866 | 0.04866 | 0.04866 | 0.0 | 4.32 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.07 Other | | 0.1141 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 323680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323680 -342.9585 -342.9585 106.3723 -114.94742 -23.929556 457.99388 -342.9585 0 323700 -342.95981 -342.95981 67.920931 110.62861 43.666781 49.467402 -342.95981 0 323800 -342.96 -342.96 0.22657344 4.0156154 2.8502051 -6.1861001 -342.96 0 323900 -342.96001 -342.96001 -2.140864 -1.6908966 -3.0215543 -1.7101412 -342.96001 0 324000 -342.96001 -342.96001 0.59751718 0.36186288 0.27380013 1.1568885 -342.96001 0 324100 -342.96001 -342.96001 0.0029051232 0.02668241 -0.0008003341 -0.017166706 -342.96001 0 324200 -342.96001 -342.96001 -1.238909e-05 -0.00012075799 0.00024074276 -0.00015715203 -342.96001 0 324300 -342.96001 -342.96001 -3.0458363e-05 -1.9637844e-05 -3.734862e-05 -3.4388626e-05 -342.96001 0 324400 -342.96001 -342.96001 -7.6401798e-09 -2.2688608e-07 2.8900377e-07 -8.5038228e-08 -342.96001 0 324491 -342.96001 -342.96001 5.7142342e-08 4.6044372e-08 2.8748716e-08 9.6633938e-08 -342.96001 0 Loop time of 1.15987 on 1 procs for 811 steps with 116 atoms 37.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.9584985 -342.960006032 -342.960006032 Force two-norm initial, final = 0.604976 1.38924e-10 Force max component initial, final = 0.567478 1.19725e-10 Final line search alpha, max atom move = 1 1.19725e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90742 | 0.90742 | 0.90742 | 0.0 | 78.23 Neigh | 0.067716 | 0.067716 | 0.067716 | 0.0 | 5.84 Comm | 0.053792 | 0.053792 | 0.053792 | 0.0 | 4.64 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.08 Other | | 0.1298 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 324491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324491 -342.92925 -342.92925 69.369302 -74.019236 -18.739803 300.86695 -342.92925 0 324500 -342.92978 -342.92978 17.715951 13.162725 25.548525 14.436603 -342.92978 0 324600 -342.92993 -342.92993 -0.1545427 3.4159636 -6.4077509 2.5281593 -342.92993 0 324700 -342.92993 -342.92993 -0.6075016 1.4721325 -0.12562104 -3.1690162 -342.92993 0 324800 -342.92994 -342.92994 -0.022930398 -0.0062730282 -0.18347374 0.12095557 -342.92994 0 324900 -342.92994 -342.92994 -0.087237182 -0.10280675 -0.10040546 -0.05849934 -342.92994 0 325000 -342.92994 -342.92994 0.0052362449 0.0091247863 0.0017762346 0.0048077137 -342.92994 0 325096 -342.92994 -342.92994 0.00046626948 0.0013475544 -0.001044578 0.001095832 -342.92994 0 Loop time of 0.947043 on 1 procs for 605 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.929253932 -342.929935061 -342.929935061 Force two-norm initial, final = 0.397755 3.06912e-06 Force max component initial, final = 0.372841 1.67017e-06 Final line search alpha, max atom move = 1 1.67017e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67269 | 0.67269 | 0.67269 | 0.0 | 71.03 Neigh | 0.10106 | 0.10106 | 0.10106 | 0.0 | 10.67 Comm | 0.05842 | 0.05842 | 0.05842 | 0.0 | 6.17 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.03 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.06 Other | | 0.114 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 325096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325096 -342.91525 -342.91525 29.707904 -40.507035 -12.796197 142.42694 -342.91525 0 325100 -342.91527 -342.91527 -53.916661 -86.617201 -91.761469 16.628686 -342.91527 0 325200 -342.91543 -342.91543 0.57473474 0.62061326 -0.70898985 1.8125808 -342.91543 0 325300 -342.91544 -342.91544 0.74105903 1.180272 1.1729366 -0.13003151 -342.91544 0 325400 -342.91544 -342.91544 -0.10707315 0.043921162 -0.15847364 -0.20666695 -342.91544 0 325500 -342.91544 -342.91544 -0.80691365 -0.0061819646 -1.0032234 -1.4113356 -342.91544 0 325600 -342.91544 -342.91544 0.003878197 -0.0032425686 0.013048086 0.0018290732 -342.91544 0 325700 -342.91544 -342.91544 0.045271688 -0.033612619 0.063295561 0.10613212 -342.91544 0 325800 -342.91544 -342.91544 0.0055084147 0.089108995 -0.064396907 -0.0081868436 -342.91544 0 325900 -342.91544 -342.91544 0.0018063081 0.0039201254 0.0046119553 -0.0031131564 -342.91544 0 325917 -342.91544 -342.91544 -0.00012206712 0.00012679857 -2.258603e-05 -0.00047041389 -342.91544 0 Loop time of 1.16701 on 1 procs for 821 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.915247635 -342.915436762 -342.915436762 Force two-norm initial, final = 0.191719 6.28667e-07 Force max component initial, final = 0.176514 5.82981e-07 Final line search alpha, max atom move = 1 5.82981e-07 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87255 | 0.87255 | 0.87255 | 0.0 | 74.77 Neigh | 0.057252 | 0.057252 | 0.057252 | 0.0 | 4.91 Comm | 0.11147 | 0.11147 | 0.11147 | 0.0 | 9.55 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.07 Other | | 0.1248 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325917 -342.9154 -342.9154 0.22610917 0.085105597 0.080581415 0.5126405 -342.9154 0 326000 -342.91544 -342.91544 0.75778988 1.4137851 0.1156875 0.74389705 -342.91544 0 326100 -342.91544 -342.91544 -0.14199622 0.6163947 -2.2718719 1.2294885 -342.91544 0 326200 -342.91544 -342.91544 -0.082996239 -0.082568414 -0.066263708 -0.10015659 -342.91544 0 326300 -342.91544 -342.91544 -0.0072602266 -0.0023038392 -0.0058492297 -0.013627611 -342.91544 0 326400 -342.91544 -342.91544 -0.0012462855 -0.001520083 -0.00099835047 -0.001220423 -342.91544 0 326500 -342.91544 -342.91544 -1.9299759e-06 -2.7142731e-06 -2.7167499e-06 -3.5890473e-07 -342.91544 0 326600 -342.91544 -342.91544 -1.7045019e-08 9.1452004e-09 7.5874639e-08 -1.361549e-07 -342.91544 0 326684 -342.91544 -342.91544 -3.8901364e-10 7.2860482e-10 -7.2250961e-10 -1.1731361e-09 -342.91544 0 Loop time of 1.02867 on 1 procs for 767 steps with 116 atoms 33.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.915403687 -342.915439267 -342.915439267 Force two-norm initial, final = 0.0228779 3.27872e-12 Force max component initial, final = 0.00814743 1.45396e-12 Final line search alpha, max atom move = 1 1.45396e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83159 | 0.83159 | 0.83159 | 0.0 | 80.84 Neigh | 0.02016 | 0.02016 | 0.02016 | 0.0 | 1.96 Comm | 0.029634 | 0.029634 | 0.029634 | 0.0 | 2.88 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.07 Other | | 0.1464 | | | 14.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 326684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326684 -342.92976 -342.92976 -27.728317 40.934822 13.52591 -137.64568 -342.92976 0 326700 -342.92992 -342.92992 -28.473204 -18.478505 -46.671215 -20.269893 -342.92992 0 326800 -342.92994 -342.92994 0.38616658 0.58757296 0.21654872 0.35437805 -342.92994 0 326900 -342.92994 -342.92994 0.66643455 0.34522082 0.58438696 1.0696959 -342.92994 0 327000 -342.92994 -342.92994 -0.27440597 -0.29896557 -0.16254453 -0.36170782 -342.92994 0 327100 -342.92994 -342.92994 0.010848248 0.033617703 0.027287075 -0.028360033 -342.92994 0 327177 -342.92994 -342.92994 0.00079321398 0.0032713142 -0.0021551878 0.0012635156 -342.92994 0 Loop time of 0.570648 on 1 procs for 493 steps with 116 atoms 40.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.929760064 -342.929943448 -342.929943448 Force two-norm initial, final = 0.185894 6.94512e-06 Force max component initial, final = 0.170595 4.05411e-06 Final line search alpha, max atom move = 1 4.05411e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48257 | 0.48257 | 0.48257 | 0.0 | 84.57 Neigh | 0.025596 | 0.025596 | 0.025596 | 0.0 | 4.49 Comm | 0.021525 | 0.021525 | 0.021525 | 0.0 | 3.77 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.08 Other | | 0.04041 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327177 -342.95937 -342.95937 -63.562372 74.304511 20.662531 -285.65416 -342.95937 0 327200 -342.95997 -342.95997 7.6781646 6.1766668 9.1969942 7.6608328 -342.95997 0 327300 -342.96002 -342.96002 -8.6348669 -8.9478156 -9.4855224 -7.4712627 -342.96002 0 327400 -342.96002 -342.96002 0.24507104 -0.012273274 1.0197622 -0.27227586 -342.96002 0 327500 -342.96002 -342.96002 0.31198537 0.21156802 0.44882512 0.27556296 -342.96002 0 327600 -342.96002 -342.96002 0.0023671822 0.010602453 0.0016219727 -0.0051228791 -342.96002 0 327700 -342.96002 -342.96002 9.408858e-05 0.0032579687 -0.0022872398 -0.00068846318 -342.96002 0 327800 -342.96002 -342.96002 5.1200137e-06 -8.3333832e-05 4.1899868e-05 5.6794005e-05 -342.96002 0 327900 -342.96002 -342.96002 7.1224876e-07 -1.5501172e-05 1.329986e-05 4.3380586e-06 -342.96002 0 328000 -342.96002 -342.96002 -3.2213853e-09 -2.8805609e-09 -5.6992935e-09 -1.0843015e-09 -342.96002 0 328100 -342.96002 -342.96002 -4.6936294e-09 -9.9198507e-09 3.7511614e-09 -7.9121989e-09 -342.96002 0 328160 -342.96002 -342.96002 3.2565021e-10 -8.9992686e-11 -6.1145451e-12 1.0730579e-09 -342.96002 0 Loop time of 1.26257 on 1 procs for 983 steps with 116 atoms 36.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.959370096 -342.960022829 -342.960022829 Force two-norm initial, final = 0.378875 2.13872e-12 Force max component initial, final = 0.35402 1.32995e-12 Final line search alpha, max atom move = 1 1.32995e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96785 | 0.96785 | 0.96785 | 0.0 | 76.66 Neigh | 0.052601 | 0.052601 | 0.052601 | 0.0 | 4.17 Comm | 0.062927 | 0.062927 | 0.062927 | 0.0 | 4.98 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.07 Other | | 0.178 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328160 -343.00589 -343.00589 -97.68546 111.35938 26.574349 -430.99011 -343.00589 0 328200 -343.00726 -343.00726 -3.291871 4.8529964 -9.2760941 -5.4525154 -343.00726 0 328300 -343.00733 -343.00733 4.0149323 3.5807853 4.2820583 4.1819532 -343.00733 0 328400 -343.00733 -343.00733 2.2067239 3.754714 -0.51707156 3.3825291 -343.00733 0 328500 -343.00733 -343.00733 0.042609676 0.029341403 0.042252301 0.056235322 -343.00733 0 328574 -343.00733 -343.00733 0.017463739 0.014322038 0.022073963 0.015995216 -343.00733 0 Loop time of 0.605645 on 1 procs for 414 steps with 116 atoms 34.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.005892014 -343.007334655 -343.007334655 Force two-norm initial, final = 0.570306 4.81137e-05 Force max component initial, final = 0.534092 2.73511e-05 Final line search alpha, max atom move = 1 2.73511e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42034 | 0.42034 | 0.42034 | 0.0 | 69.40 Neigh | 0.075707 | 0.075707 | 0.075707 | 0.0 | 12.50 Comm | 0.019787 | 0.019787 | 0.019787 | 0.0 | 3.27 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.06 Other | | 0.08937 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 328574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328574 -343.07032 -343.07032 -109.08396 173.34136 37.675266 -538.2685 -343.07032 0 328600 -343.07238 -343.07238 -9.5246139 48.462211 4.6759794 -81.712033 -343.07238 0 328700 -343.07254 -343.07254 5.1503588 20.377446 -10.808709 5.8823391 -343.07254 0 328800 -343.07254 -343.07254 -0.03913258 -0.69861428 0.2240699 0.35714663 -343.07254 0 328900 -343.07254 -343.07254 -0.20157401 -0.43995394 -0.038439209 -0.12632888 -343.07254 0 329000 -343.07254 -343.07254 0.39948042 0.16264121 0.37827283 0.65752723 -343.07254 0 329100 -343.07254 -343.07254 0.0043235933 -0.079655779 -0.048548496 0.14117506 -343.07254 0 329200 -343.07254 -343.07254 0.0053789365 -0.073862789 -0.0067150143 0.096714613 -343.07254 0 329300 -343.07254 -343.07254 -0.010666312 -0.024736022 -0.0062213496 -0.0010415656 -343.07254 0 329400 -343.07254 -343.07254 -0.0014824245 -0.00056051134 -0.0042701597 0.00038339757 -343.07254 0 329500 -343.07254 -343.07254 0.0043057602 0.0040100176 0.0034815735 0.0054256895 -343.07254 0 329522 -343.07254 -343.07254 -0.0002142709 -1.1111086e-05 -0.0013727276 0.00074102597 -343.07254 0 Loop time of 1.31489 on 1 procs for 948 steps with 116 atoms 33.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.070316164 -343.072542948 -343.072542948 Force two-norm initial, final = 0.7236 2.04103e-06 Force max component initial, final = 0.666942 1.70066e-06 Final line search alpha, max atom move = 1 1.70066e-06 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98033 | 0.98033 | 0.98033 | 0.0 | 74.56 Neigh | 0.063751 | 0.063751 | 0.063751 | 0.0 | 4.85 Comm | 0.055803 | 0.055803 | 0.055803 | 0.0 | 4.24 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.0051985 | 0.0051985 | 0.0051985 | 0.0 | 0.40 Other | | 0.2096 | | | 15.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329522 -343.15192 -343.15192 -86.920659 272.51807 56.348029 -589.62808 -343.15192 0 329600 -343.15461 -343.15461 5.8610113 12.962897 -5.7111189 10.331256 -343.15461 0 329700 -343.15465 -343.15465 0.70961902 0.83091541 0.75415944 0.54378222 -343.15465 0 329800 -343.15465 -343.15465 -0.15304851 0.092028832 -0.12020191 -0.43097246 -343.15465 0 329900 -343.15465 -343.15465 0.26112479 0.75793271 -0.17991808 0.20535976 -343.15465 0 330000 -343.15465 -343.15465 0.056094971 0.07799865 0.022277705 0.068008556 -343.15465 0 330100 -343.15465 -343.15465 0.046591585 -0.0059207316 0.039410107 0.10628538 -343.15465 0 330178 -343.15465 -343.15465 0.009008501 0.0068967742 0.020334681 -0.00020595183 -343.15465 0 Loop time of 0.952017 on 1 procs for 656 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.151919803 -343.154647704 -343.154647704 Force two-norm initial, final = 0.830163 2.88792e-05 Force max component initial, final = 0.730464 2.51895e-05 Final line search alpha, max atom move = 1 2.51895e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73174 | 0.73174 | 0.73174 | 0.0 | 76.86 Neigh | 0.054602 | 0.054602 | 0.054602 | 0.0 | 5.74 Comm | 0.013008 | 0.013008 | 0.013008 | 0.0 | 1.37 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.06 Other | | 0.1519 | | | 15.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 330178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330178 -343.24904 -343.24904 -41.652654 393.81622 83.526052 -602.30024 -343.24904 0 330200 -343.25169 -343.25169 -151.76755 -213.8691 -143.58399 -97.849555 -343.25169 0 330300 -343.25201 -343.25201 -0.6925234 5.335347 -0.19584526 -7.2170719 -343.25201 0 330400 -343.25202 -343.25202 -0.52197641 -0.14412811 -0.68172937 -0.74007176 -343.25202 0 330500 -343.25202 -343.25202 -0.057118389 -0.01584867 -0.078880027 -0.076626469 -343.25202 0 330600 -343.25202 -343.25202 0.010618725 0.015078033 0.01354496 0.0032331834 -343.25202 0 330700 -343.25202 -343.25202 5.4652294e-07 3.2462982e-06 -3.330118e-06 1.7233886e-06 -343.25202 0 330800 -343.25202 -343.25202 -3.0972078e-07 -5.7894292e-07 -1.9928457e-07 -1.5093485e-07 -343.25202 0 330900 -343.25202 -343.25202 -4.5415802e-08 -6.6118269e-08 -2.1558753e-08 -4.8570384e-08 -343.25202 0 330990 -343.25202 -343.25202 -8.2668413e-09 -1.1045037e-08 -5.2465748e-09 -8.5089118e-09 -343.25202 0 Loop time of 1.21036 on 1 procs for 812 steps with 116 atoms 33.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.249035098 -343.25201722 -343.25201722 Force two-norm initial, final = 0.918714 1.86806e-11 Force max component initial, final = 0.746058 1.3675e-11 Final line search alpha, max atom move = 1 1.3675e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9211 | 0.9211 | 0.9211 | 0.0 | 76.10 Neigh | 0.057641 | 0.057641 | 0.057641 | 0.0 | 4.76 Comm | 0.053111 | 0.053111 | 0.053111 | 0.0 | 4.39 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.07 Other | | 0.1775 | | | 14.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330990 -343.35951 -343.35951 7.7947013 508.56367 113.17119 -598.35076 -343.35951 0 331000 -343.36192 -343.36192 -15.268494 -83.319946 -2.3521947 39.866658 -343.36192 0 331100 -343.36258 -343.36258 0.36383206 4.5997988 -4.5128127 1.0045101 -343.36258 0 331200 -343.3626 -343.3626 1.4885066 0.73647369 1.1999996 2.5290467 -343.3626 0 331300 -343.3626 -343.3626 1.8586787 1.2796069 2.2081623 2.0882668 -343.3626 0 331400 -343.3626 -343.3626 -0.026882279 -0.022523809 0.056017364 -0.11414039 -343.3626 0 331500 -343.3626 -343.3626 -0.038821773 -0.058864179 0.0079271143 -0.065528256 -343.3626 0 331600 -343.3626 -343.3626 -0.016117485 -0.072482366 0.0035128385 0.020617072 -343.3626 0 331700 -343.3626 -343.3626 0.053708414 0.077084096 0.020463364 0.063577781 -343.3626 0 331742 -343.3626 -343.3626 0.01741863 0.022194172 0.020482777 0.0095789403 -343.3626 0 Loop time of 0.934067 on 1 procs for 752 steps with 116 atoms 38.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.359512591 -343.362604349 -343.362604349 Force two-norm initial, final = 1.00223 4.36587e-05 Force max component initial, final = 0.741091 2.74743e-05 Final line search alpha, max atom move = 1 2.74743e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66964 | 0.66964 | 0.66964 | 0.0 | 71.69 Neigh | 0.075525 | 0.075525 | 0.075525 | 0.0 | 8.09 Comm | 0.067895 | 0.067895 | 0.067895 | 0.0 | 7.27 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.08 Other | | 0.1201 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331742 -343.47608 -343.47608 17.281016 550.24568 113.22219 -611.62482 -343.47608 0 331800 -343.47928 -343.47928 -6.0625845 -3.9831877 -6.0470839 -8.1574819 -343.47928 0 331900 -343.4794 -343.4794 3.7676916 0.142204 4.6784292 6.4824416 -343.4794 0 332000 -343.47941 -343.47941 -1.3524792 -2.4562234 -1.5727437 -0.028470507 -343.47941 0 332100 -343.47941 -343.47941 0.026890321 0.093942102 0.060016948 -0.073288086 -343.47941 0 332200 -343.47941 -343.47941 0.059747938 0.055344812 0.01124947 0.11264953 -343.47941 0 332300 -343.47941 -343.47941 0.11287635 0.12762818 0.19155657 0.019444283 -343.47941 0 332400 -343.47941 -343.47941 0.023937555 0.052384423 -0.0038615622 0.023289805 -343.47941 0 332412 -343.47941 -343.47941 0.019028523 0.0059498396 0.0005300757 0.050605654 -343.47941 0 Loop time of 0.931153 on 1 procs for 670 steps with 116 atoms 35.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.476075236 -343.479409604 -343.479409604 Force two-norm initial, final = 1.04851 6.36456e-05 Force max component initial, final = 0.757501 6.27047e-05 Final line search alpha, max atom move = 1 6.27047e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70123 | 0.70123 | 0.70123 | 0.0 | 75.31 Neigh | 0.044334 | 0.044334 | 0.044334 | 0.0 | 4.76 Comm | 0.034914 | 0.034914 | 0.034914 | 0.0 | 3.75 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.07 Other | | 0.1498 | | | 16.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332412 -343.58509 -343.58509 -8.7809037 510.70729 85.702043 -622.75205 -343.58509 0 332500 -343.58854 -343.58854 -15.973967 14.858614 -34.869298 -27.911218 -343.58854 0 332600 -343.58858 -343.58858 -0.4852193 -1.9034779 -1.5318161 1.9796361 -343.58858 0 332700 -343.58858 -343.58858 0.069053893 0.054708537 0.019574163 0.13287898 -343.58858 0 332800 -343.58858 -343.58858 -0.01299926 0.071271584 -0.12874073 0.018471364 -343.58858 0 332900 -343.58858 -343.58858 -0.00031901431 -0.0041628163 0.0018966613 0.001309112 -343.58858 0 333000 -343.58858 -343.58858 -3.7006694e-05 -0.00014093818 1.0319076e-05 1.9599021e-05 -343.58858 0 333100 -343.58858 -343.58858 -7.1183099e-07 -1.2616719e-06 -1.9804329e-07 -6.757778e-07 -343.58858 0 333200 -343.58858 -343.58858 -4.2909652e-08 -6.1943703e-08 -6.383462e-08 -2.9506328e-09 -343.58858 0 333300 -343.58858 -343.58858 -9.2463941e-10 -5.2123704e-09 -2.2021671e-10 2.6586689e-09 -343.58858 0 333400 -343.58858 -343.58858 -4.6528039e-09 -3.2782991e-09 -3.2910706e-09 -7.3890422e-09 -343.58858 0 333466 -343.58858 -343.58858 -3.5714739e-11 -6.4997118e-10 -3.5952034e-10 9.023473e-10 -343.58858 0 Loop time of 1.36735 on 1 procs for 1054 steps with 116 atoms 35.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.58509079 -343.588583355 -343.588583355 Force two-norm initial, final = 1.02467 2.0847e-12 Force max component initial, final = 0.77128 1.1181e-12 Final line search alpha, max atom move = 1 1.1181e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0828 | 1.0828 | 1.0828 | 0.0 | 79.19 Neigh | 0.081917 | 0.081917 | 0.081917 | 0.0 | 5.99 Comm | 0.052684 | 0.052684 | 0.052684 | 0.0 | 3.85 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.08 Other | | 0.1487 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 333466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333466 -343.67261 -343.67261 -16.889732 418.73118 102.6968 -572.09717 -343.67261 0 333500 -343.67549 -343.67549 -35.719382 -98.333366 28.09437 -36.919149 -343.67549 0 333600 -343.67568 -343.67568 1.2708147 1.7352652 0.89240145 1.1847775 -343.67568 0 333700 -343.67569 -343.67569 -0.18232079 -0.080986958 0.82838022 -1.2943556 -343.67569 0 333800 -343.67569 -343.67569 0.12478481 0.13684993 -0.56072465 0.79822914 -343.67569 0 333900 -343.67569 -343.67569 0.19654416 -0.098422264 0.6910992 -0.0030444472 -343.67569 0 334000 -343.67569 -343.67569 0.3259867 0.081546054 0.33847254 0.5579415 -343.67569 0 334100 -343.67569 -343.67569 0.055933278 0.093258423 0.0094765762 0.065064834 -343.67569 0 334200 -343.67569 -343.67569 -0.0023936071 -0.0017786212 0.0022650404 -0.0076672406 -343.67569 0 334300 -343.67569 -343.67569 0.0035549769 0.0078697653 0.00035696696 0.0024381984 -343.67569 0 334354 -343.67569 -343.67569 1.0300601e-05 -1.7456595e-05 4.6074553e-05 2.2838443e-06 -343.67569 0 Loop time of 0.704494 on 1 procs for 888 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.672611653 -343.675686735 -343.675686735 Force two-norm initial, final = 0.908168 1.99347e-07 Force max component initial, final = 0.708547 5.7067e-08 Final line search alpha, max atom move = 1 5.7067e-08 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54073 | 0.54073 | 0.54073 | 0.0 | 76.75 Neigh | 0.041447 | 0.041447 | 0.041447 | 0.0 | 5.88 Comm | 0.026325 | 0.026325 | 0.026325 | 0.0 | 3.74 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.03 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.11 Other | | 0.09503 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 81 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 : 334354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334354 -343.73856 -343.73856 -72.949587 145.28384 168.72999 -532.86259 -343.73856 0 334400 -343.74129 -343.74129 -25.552103 -22.095299 1.6247039 -56.185714 -343.74129 0 334500 -343.74142 -343.74142 -10.966272 -10.725041 -10.009185 -12.164589 -343.74142 0 334600 -343.74142 -343.74142 0.11636403 0.069205066 0.020104518 0.25978252 -343.74142 0 334700 -343.74142 -343.74142 0.033579291 0.073717095 0.030725373 -0.0037045948 -343.74142 0 334800 -343.74142 -343.74142 -0.0053016801 -0.0087230606 -0.0028085159 -0.0043734639 -343.74142 0 334900 -343.74142 -343.74142 -0.0017535986 -0.0022472969 -0.00090408109 -0.002109418 -343.74142 0 334919 -343.74142 -343.74142 0.00010127587 -0.00096044308 0.00075348235 0.00051078835 -343.74142 0 Loop time of 0.287874 on 1 procs for 565 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.738561428 -343.741417472 -343.741417472 Force two-norm initial, final = 0.737585 4.83346e-06 Force max component initial, final = 0.659953 1.18921e-06 Final line search alpha, max atom move = 1 1.18921e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21722 | 0.21722 | 0.21722 | 0.0 | 75.46 Neigh | 0.026333 | 0.026333 | 0.026333 | 0.0 | 9.15 Comm | 0.011693 | 0.011693 | 0.011693 | 0.0 | 4.06 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.04 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.17 Other | | 0.03202 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2614 ave 2614 max 2614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 116 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334919 -343.79442 -343.79442 -185.77899 -254.66277 233.99686 -536.67105 -343.79442 0 335000 -343.79742 -343.79742 -3.0685694 -0.59562387 -3.4312877 -5.1787967 -343.79742 0 335100 -343.79751 -343.79751 -6.695554 -7.4925619 -6.0841669 -6.5099332 -343.79751 0 335200 -343.79751 -343.79751 -0.099395959 -0.24403109 -0.0091617045 -0.04499508 -343.79751 0 335300 -343.79751 -343.79751 0.0018889633 -0.0019003669 0.0087229998 -0.0011557431 -343.79751 0 335400 -343.79751 -343.79751 0.00016686124 -0.00042625391 -0.00026888139 0.001195719 -343.79751 0 335500 -343.79751 -343.79751 3.0919343e-06 3.1207558e-06 2.970873e-06 3.1841742e-06 -343.79751 0 335600 -343.79751 -343.79751 -2.0020131e-08 -2.1437576e-08 -1.7265251e-08 -2.1357566e-08 -343.79751 0 335700 -343.79751 -343.79751 7.062635e-10 -2.7335563e-09 1.7501379e-09 3.1022089e-09 -343.79751 0 335703 -343.79751 -343.79751 -6.8461217e-10 7.9205836e-10 -2.6261315e-11 -2.8196336e-09 -343.79751 0 Loop time of 0.999256 on 1 procs for 784 steps with 116 atoms 37.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.794417386 -343.797512519 -343.797512519 Force two-norm initial, final = 0.811168 3.75866e-12 Force max component initial, final = 0.664615 3.49229e-12 Final line search alpha, max atom move = 1 3.49229e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7554 | 0.7554 | 0.7554 | 0.0 | 75.60 Neigh | 0.030836 | 0.030836 | 0.030836 | 0.0 | 3.09 Comm | 0.075068 | 0.075068 | 0.075068 | 0.0 | 7.51 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.07 Other | | 0.1371 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 335703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335703 -343.84162 -343.84162 -225.55807 -533.39602 278.96761 -422.2458 -343.84162 0 335800 -343.84372 -343.84372 -2.3085862 -2.1380319 -1.6791718 -3.108555 -343.84372 0 335900 -343.84375 -343.84375 -0.56196082 -1.0276359 -0.21280223 -0.44544438 -343.84375 0 336000 -343.84375 -343.84375 0.39027535 0.41681314 0.57471622 0.17929668 -343.84375 0 336100 -343.84375 -343.84375 0.018953236 0.014922392 0.018725249 0.023212067 -343.84375 0 336200 -343.84375 -343.84375 0.00061959373 0.0019956148 -0.00037197898 0.00023514539 -343.84375 0 336300 -343.84375 -343.84375 0.0024720408 0.0027326288 0.0017555542 0.0029279394 -343.84375 0 336400 -343.84375 -343.84375 0.0013425535 0.0012059043 0.0012069854 0.0016147707 -343.84375 0 336500 -343.84375 -343.84375 9.2410439e-08 9.2508715e-08 1.1492755e-07 6.9795055e-08 -343.84375 0 336600 -343.84375 -343.84375 1.0855771e-08 1.8413053e-08 8.8638824e-09 5.2903789e-09 -343.84375 0 336700 -343.84375 -343.84375 -1.9853378e-09 -2.3841017e-09 5.726767e-10 -4.1445883e-09 -343.84375 0 336715 -343.84375 -343.84375 -1.4150183e-09 -2.2379679e-09 -5.1822628e-10 -1.4888608e-09 -343.84375 0 Loop time of 1.1994 on 1 procs for 1012 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.841617214 -343.843750973 -343.843750973 Force two-norm initial, final = 0.921933 3.78585e-12 Force max component initial, final = 0.660429 2.77177e-12 Final line search alpha, max atom move = 1 2.77177e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8826 | 0.8826 | 0.8826 | 0.0 | 73.59 Neigh | 0.056388 | 0.056388 | 0.056388 | 0.0 | 4.70 Comm | 0.069078 | 0.069078 | 0.069078 | 0.0 | 5.76 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.02 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.08 Other | | 0.1901 | | | 15.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 336715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336715 -343.86602 -343.86602 -117.2925 -575.15437 326.52911 -103.25223 -343.86602 0 336800 -343.86701 -343.86701 1.9164987 -0.21299734 2.1549271 3.8075665 -343.86701 0 336900 -343.86702 -343.86702 -6.1197962 -11.538628 2.4484756 -9.2692366 -343.86702 0 337000 -343.86703 -343.86703 -0.37737442 -1.9297946 0.58528207 0.21238927 -343.86703 0 337100 -343.86703 -343.86703 -0.0010581755 -0.0026876271 -0.0031780826 0.0026911832 -343.86703 0 337200 -343.86703 -343.86703 -0.0038657265 -0.004918851 -0.0026722985 -0.0040060301 -343.86703 0 337231 -343.86703 -343.86703 0.00023314028 0.00054910218 1.2880197e-05 0.00013743847 -343.86703 0 Loop time of 0.763514 on 1 procs for 516 steps with 116 atoms 34.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.866021751 -343.867028266 -343.867028266 Force two-norm initial, final = 0.833881 9.85003e-07 Force max component initial, final = 0.711986 6.80097e-07 Final line search alpha, max atom move = 1 6.80097e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53065 | 0.53065 | 0.53065 | 0.0 | 69.50 Neigh | 0.088938 | 0.088938 | 0.088938 | 0.0 | 11.65 Comm | 0.047701 | 0.047701 | 0.047701 | 0.0 | 6.25 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.07 Other | | 0.09559 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 337231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337231 -343.86015 -343.86015 77.701836 -409.56145 379.62672 263.04023 -343.86015 0 337300 -343.86137 -343.86137 0.31386084 1.6723593 1.9647086 -2.6954854 -343.86137 0 337400 -343.86139 -343.86139 -3.995626 -5.3480316 -2.0845148 -4.5543315 -343.86139 0 337500 -343.86139 -343.86139 -1.1452225 -1.3454736 -0.61516482 -1.475029 -343.86139 0 337600 -343.86139 -343.86139 -0.035929593 0.017522101 -0.15136771 0.026056835 -343.86139 0 337700 -343.86139 -343.86139 -0.00015587387 -0.00017317099 -0.00023601127 -5.8439355e-05 -343.86139 0 337800 -343.86139 -343.86139 1.6670641e-07 4.3567152e-07 6.7435616e-07 -6.0990845e-07 -343.86139 0 337819 -343.86139 -343.86139 -2.6588118e-07 -2.5226528e-07 -2.2448562e-07 -3.2089263e-07 -343.86139 0 Loop time of 0.634656 on 1 procs for 588 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.860154627 -343.861394032 -343.861394032 Force two-norm initial, final = 0.773602 7.11346e-10 Force max component initial, final = 0.50695 3.97162e-10 Final line search alpha, max atom move = 1 3.97162e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5261 | 0.5261 | 0.5261 | 0.0 | 82.90 Neigh | 0.01331 | 0.01331 | 0.01331 | 0.0 | 2.10 Comm | 0.011321 | 0.011321 | 0.011321 | 0.0 | 1.78 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.08 Other | | 0.08325 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337819 -343.82836 -343.82836 258.23862 -175.87349 430.21528 520.37408 -343.82836 0 337900 -343.83103 -343.83103 -4.9854839 -4.5455115 0.79733411 -11.208274 -343.83103 0 338000 -343.83107 -343.83107 0.91921638 2.2750759 5.6572179 -5.1746446 -343.83107 0 338100 -343.83107 -343.83107 0.1473669 0.082610974 0.079470217 0.2800195 -343.83107 0 338200 -343.83107 -343.83107 0.17446841 -0.18136729 -0.052480762 0.75725327 -343.83107 0 338300 -343.83107 -343.83107 0.12466095 -0.055803344 0.17562587 0.25416033 -343.83107 0 338400 -343.83107 -343.83107 0.0044166205 -0.0001800898 0.0058602555 0.0075696958 -343.83107 0 338500 -343.83107 -343.83107 0.00036175653 -4.9789742e-05 0.00012259398 0.0010124653 -343.83107 0 338600 -343.83107 -343.83107 -6.1640237e-08 3.1945163e-06 -6.9361851e-07 -2.6858185e-06 -343.83107 0 338700 -343.83107 -343.83107 -3.1916145e-09 -1.6797898e-09 -1.7652287e-09 -6.129825e-09 -343.83107 0 338731 -343.83107 -343.83107 -2.0668708e-09 -8.1904287e-10 -2.4901026e-09 -2.8914669e-09 -343.83107 0 Loop time of 1.13565 on 1 procs for 912 steps with 116 atoms 38.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.828361073 -343.831071078 -343.831071078 Force two-norm initial, final = 0.885645 5.1569e-12 Force max component initial, final = 0.644158 3.57925e-12 Final line search alpha, max atom move = 1 3.57925e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82668 | 0.82668 | 0.82668 | 0.0 | 72.79 Neigh | 0.088622 | 0.088622 | 0.088622 | 0.0 | 7.80 Comm | 0.018954 | 0.018954 | 0.018954 | 0.0 | 1.67 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.03 Modify | 0.033226 | 0.033226 | 0.033226 | 0.0 | 2.93 Other | | 0.1679 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338731 -343.77224 -343.77224 252.23294 167.31043 86.682569 502.70583 -343.77224 0 338800 -343.77431 -343.77431 -10.088269 -9.5646569 -6.6974968 -14.002653 -343.77431 0 338900 -343.77437 -343.77437 15.73447 26.112019 18.578661 2.5127286 -343.77437 0 339000 -343.77437 -343.77437 2.668627 1.8194623 2.2042295 3.9821892 -343.77437 0 339100 -343.77437 -343.77437 -0.0057609418 -0.0054895213 -0.005341837 -0.0064514671 -343.77437 0 339200 -343.77437 -343.77437 3.723807e-06 2.6671856e-05 4.2674788e-05 -5.8175224e-05 -343.77437 0 339300 -343.77437 -343.77437 -2.3147813e-07 -4.1386029e-07 -2.2791604e-07 -5.2658054e-08 -343.77437 0 339400 -343.77437 -343.77437 -5.8825559e-10 -3.0906111e-09 -2.3845758e-09 3.7104201e-09 -343.77437 0 339430 -343.77437 -343.77437 1.1307335e-08 1.0405629e-08 4.8569604e-09 1.8659417e-08 -343.77437 0 Loop time of 1.03878 on 1 procs for 699 steps with 116 atoms 37.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.772241057 -343.774371292 -343.774371292 Force two-norm initial, final = 0.687135 2.77738e-11 Force max component initial, final = 0.622429 2.31033e-11 Final line search alpha, max atom move = 1 2.31033e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82125 | 0.82125 | 0.82125 | 0.0 | 79.06 Neigh | 0.065914 | 0.065914 | 0.065914 | 0.0 | 6.35 Comm | 0.022552 | 0.022552 | 0.022552 | 0.0 | 2.17 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.08 Other | | 0.1281 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 124 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339430 -343.71837 -343.71837 337.0838 -20.416668 362.31568 669.35238 -343.71837 0 339500 -343.72218 -343.72218 -5.1669595 31.0825 -36.454869 -10.12851 -343.72218 0 339600 -343.72227 -343.72227 -6.248628 0.11939073 -13.151634 -5.7136407 -343.72227 0 339700 -343.72227 -343.72227 -0.43158334 -0.2116806 -0.19330136 -0.88976805 -343.72227 0 339800 -343.72227 -343.72227 1.7317198 1.5958888 1.8768526 1.7224181 -343.72227 0 339900 -343.72227 -343.72227 0.01474675 0.0085601757 0.095595132 -0.059915058 -343.72227 0 340000 -343.72227 -343.72227 -0.0081500906 -0.063611287 0.15265236 -0.11349135 -343.72227 0 340100 -343.72227 -343.72227 -0.15527247 -0.18301081 -0.13146356 -0.15134305 -343.72227 0 340200 -343.72227 -343.72227 -0.0031308442 -0.0033310255 -0.0052545092 -0.00080699801 -343.72227 0 340300 -343.72227 -343.72227 -0.00080616873 -0.0013240932 -0.00071857367 -0.00037583934 -343.72227 0 340400 -343.72227 -343.72227 -0.00010350126 -0.00010006502 -0.00011918913 -9.124964e-05 -343.72227 0 340430 -343.72227 -343.72227 -0.00045186878 -0.00065066075 -0.00020146104 -0.00050348455 -343.72227 0 Loop time of 1.25035 on 1 procs for 1000 steps with 116 atoms 38.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.718365726 -343.722268608 -343.722268608 Force two-norm initial, final = 0.972322 1.06897e-06 Force max component initial, final = 0.828948 8.06283e-07 Final line search alpha, max atom move = 1 8.06283e-07 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.039 | 1.039 | 1.039 | 0.0 | 83.10 Neigh | 0.03454 | 0.03454 | 0.03454 | 0.0 | 2.76 Comm | 0.071996 | 0.071996 | 0.071996 | 0.0 | 5.76 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.08 Other | | 0.1035 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 340430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340430 -343.65674 -343.65674 241.70372 -85.011392 211.66931 598.45324 -343.65674 0 340500 -343.65977 -343.65977 8.2345345 48.904049 -51.606102 27.405656 -343.65977 0 340600 -343.65983 -343.65983 -6.4392706 0.32807081 -11.134926 -8.5109565 -343.65983 0 340700 -343.65984 -343.65984 -0.076153092 0.069754137 -0.7290355 0.43082208 -343.65984 0 340800 -343.65984 -343.65984 -0.13696794 -0.55197616 -0.5319938 0.67306614 -343.65984 0 340900 -343.65984 -343.65984 0.090310517 0.13506968 0.078684076 0.057177793 -343.65984 0 341000 -343.65984 -343.65984 -0.077367405 -0.066211888 -0.128888 -0.037002323 -343.65984 0 341100 -343.65984 -343.65984 0.10254454 0.083802856 0.055613187 0.16821756 -343.65984 0 341200 -343.65984 -343.65984 -0.0059373357 0.009163321 -0.0090840512 -0.017891277 -343.65984 0 341300 -343.65984 -343.65984 -0.0018874584 -0.002539743 -0.00088395317 -0.0022386791 -343.65984 0 341341 -343.65984 -343.65984 0.00068149313 0.00098778419 0.00030806187 0.00074863335 -343.65984 0 Loop time of 1.17378 on 1 procs for 911 steps with 116 atoms 37.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.656741727 -343.659835851 -343.659835851 Force two-norm initial, final = 0.820964 1.80916e-06 Force max component initial, final = 0.741381 1.22425e-06 Final line search alpha, max atom move = 1 1.22425e-06 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86578 | 0.86578 | 0.86578 | 0.0 | 73.76 Neigh | 0.04316 | 0.04316 | 0.04316 | 0.0 | 3.68 Comm | 0.044369 | 0.044369 | 0.044369 | 0.0 | 3.78 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.08 Other | | 0.2193 | | | 18.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 341341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341341 -343.59126 -343.59126 14.991099 -302.86483 -33.423837 381.26196 -343.59126 0 341400 -343.5926 -343.5926 -29.332878 -32.918291 -16.536423 -38.54392 -343.5926 0 341500 -343.59264 -343.59264 1.2189694 0.86532802 1.6502138 1.1413664 -343.59264 0 341600 -343.59264 -343.59264 -0.10672138 0.90321362 -0.68358805 -0.53978971 -343.59264 0 341700 -343.59264 -343.59264 0.17697502 0.15484488 0.15774116 0.21833901 -343.59264 0 341800 -343.59264 -343.59264 4.243054e-05 0.0015864157 0.00055552672 -0.0020146508 -343.59264 0 341865 -343.59264 -343.59264 -2.121807e-06 2.3833861e-05 -1.0709199e-08 -3.0188573e-05 -343.59264 0 Loop time of 0.69375 on 1 procs for 524 steps with 116 atoms 39.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.591261371 -343.59264271 -343.59264271 Force two-norm initial, final = 0.620313 5.84223e-08 Force max component initial, final = 0.472426 3.73975e-08 Final line search alpha, max atom move = 1 3.73975e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54301 | 0.54301 | 0.54301 | 0.0 | 78.27 Neigh | 0.066834 | 0.066834 | 0.066834 | 0.0 | 9.63 Comm | 0.011804 | 0.011804 | 0.011804 | 0.0 | 1.70 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.08 Other | | 0.07147 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 341865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341865 -343.52685 -343.52685 -133.23269 -426.07468 -190.43936 216.81595 -343.52685 0 341900 -343.52731 -343.52731 10.410304 12.493168 20.601268 -1.8635245 -343.52731 0 342000 -343.52733 -343.52733 0.52254504 0.11778712 1.0575573 0.39229066 -343.52733 0 342100 -343.52733 -343.52733 0.96665001 0.88632892 1.3626501 0.65097098 -343.52733 0 342200 -343.52733 -343.52733 0.0080093605 0.0025016238 0.024815023 -0.0032885654 -343.52733 0 342300 -343.52733 -343.52733 -0.00030869586 -7.0261235e-06 -0.00066017293 -0.00025888852 -343.52733 0 342400 -343.52733 -343.52733 -2.4957209e-05 -1.346982e-05 -3.3355802e-05 -2.8046005e-05 -343.52733 0 342500 -343.52733 -343.52733 -2.3446015e-07 -2.9382424e-07 -2.9163244e-07 -1.1792378e-07 -343.52733 0 342600 -343.52733 -343.52733 -3.7894035e-09 -1.1746309e-08 -3.649276e-09 4.0273748e-09 -343.52733 0 342612 -343.52733 -343.52733 7.6559865e-10 5.2583793e-09 -2.2316856e-09 -7.2989777e-10 -343.52733 0 Loop time of 0.811689 on 1 procs for 747 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.526845094 -343.52733412 -343.52733412 Force two-norm initial, final = 0.642116 1.19285e-11 Force max component initial, final = 0.527964 6.51703e-12 Final line search alpha, max atom move = 1 6.51703e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52756 | 0.52756 | 0.52756 | 0.0 | 64.99 Neigh | 0.016655 | 0.016655 | 0.016655 | 0.0 | 2.05 Comm | 0.050512 | 0.050512 | 0.050512 | 0.0 | 6.22 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.09 Other | | 0.2161 | | | 26.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 342612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342612 -343.46919 -343.46919 -156.48162 -404.84931 -215.32799 150.73243 -343.46919 0 342700 -343.46944 -343.46944 -2.0446492 -3.1804 -2.2496062 -0.70394148 -343.46944 0 342800 -343.46944 -343.46944 1.0901874 1.3318794 1.2897422 0.64894071 -343.46944 0 342900 -343.46944 -343.46944 0.037708211 -0.033686106 0.003893595 0.14291714 -343.46944 0 343000 -343.46944 -343.46944 -4.3034544e-05 -0.00010657369 -0.00012287584 0.0001003459 -343.46944 0 343100 -343.46944 -343.46944 3.610192e-07 5.3981078e-07 3.9082365e-07 1.5242318e-07 -343.46944 0 343200 -343.46944 -343.46944 6.0407186e-08 8.3318056e-08 8.240986e-09 8.9662515e-08 -343.46944 0 343300 -343.46944 -343.46944 2.7375491e-09 -2.0547396e-09 7.8752463e-09 2.3921407e-09 -343.46944 0 343331 -343.46944 -343.46944 -9.9926948e-10 -2.4258415e-09 -4.4964663e-10 -1.2232028e-10 -343.46944 0 Loop time of 0.914507 on 1 procs for 719 steps with 116 atoms 36.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.46918812 -343.469444785 -343.469444785 Force two-norm initial, final = 0.600172 3.80793e-12 Force max component initial, final = 0.501602 3.00596e-12 Final line search alpha, max atom move = 1 3.00596e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78386 | 0.78386 | 0.78386 | 0.0 | 85.71 Neigh | 0.046538 | 0.046538 | 0.046538 | 0.0 | 5.09 Comm | 0.037995 | 0.037995 | 0.037995 | 0.0 | 4.15 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.08 Other | | 0.04518 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 343331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343331 -343.42319 -343.42319 -114.73944 -302.49271 -171.41325 129.68763 -343.42319 0 343400 -343.42336 -343.42336 -5.5311899 -1.3817956 -20.698918 5.4871437 -343.42336 0 343500 -343.42337 -343.42337 -0.26465016 -0.12519911 -1.1657338 0.49698246 -343.42337 0 343600 -343.42337 -343.42337 0.025497629 -0.02164596 0.061378417 0.036760431 -343.42337 0 343673 -343.42337 -343.42337 -0.0034010088 -0.00033595952 -0.0035400465 -0.0063270203 -343.42337 0 Loop time of 0.484292 on 1 procs for 342 steps with 116 atoms 37.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.42319074 -343.423366995 -343.423366995 Force two-norm initial, final = 0.461765 1.33128e-05 Force max component initial, final = 0.374731 7.83591e-06 Final line search alpha, max atom move = 1 7.83591e-06 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.376 | 0.376 | 0.376 | 0.0 | 77.64 Neigh | 0.041551 | 0.041551 | 0.041551 | 0.0 | 8.58 Comm | 0.007443 | 0.007443 | 0.007443 | 0.0 | 1.54 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.01 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.07 Other | | 0.05887 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 343673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343673 -343.39351 -343.39351 -63.544215 -176.30163 -114.74156 100.41055 -343.39351 0 343700 -343.3936 -343.3936 3.6360779 5.0129047 8.8544106 -2.9590817 -343.3936 0 343800 -343.39361 -343.39361 1.5474768 1.4504659 1.78767 1.4042946 -343.39361 0 343900 -343.39361 -343.39361 0.060235475 -0.062169196 -0.016894436 0.25977006 -343.39361 0 344000 -343.39361 -343.39361 -0.029499735 -0.028902323 -0.089511313 0.029914433 -343.39361 0 344100 -343.39361 -343.39361 -0.006606862 0.017700194 -0.12224159 0.084720813 -343.39361 0 344200 -343.39361 -343.39361 0.00061982336 0.00081277823 0.0045217294 -0.0034750376 -343.39361 0 344300 -343.39361 -343.39361 -1.4970239e-06 -2.3520854e-05 -5.1291989e-06 2.4158981e-05 -343.39361 0 344329 -343.39361 -343.39361 4.3468478e-06 5.8215185e-06 -2.516928e-06 9.7359531e-06 -343.39361 0 Loop time of 0.745954 on 1 procs for 656 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.393510216 -343.393608991 -343.393608991 Force two-norm initial, final = 0.290774 1.64375e-08 Force max component initial, final = 0.218382 1.20578e-08 Final line search alpha, max atom move = 1 1.20578e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5736 | 0.5736 | 0.5736 | 0.0 | 76.90 Neigh | 0.05427 | 0.05427 | 0.05427 | 0.0 | 7.28 Comm | 0.012414 | 0.012414 | 0.012414 | 0.0 | 1.66 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.09 Other | | 0.1048 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344329 -343.38341 -343.38341 -17.497703 -54.141518 -41.663886 43.312295 -343.38341 0 344400 -343.38345 -343.38345 -0.15786088 -0.64659748 -0.0075574678 0.18057231 -343.38345 0 344500 -343.38345 -343.38345 -0.090475162 1.039065 0.11490678 -1.4253972 -343.38345 0 344600 -343.38345 -343.38345 0.080972217 -0.10990652 0.24690167 0.1059215 -343.38345 0 344700 -343.38345 -343.38345 -0.00069865641 -0.0099153003 0.061945806 -0.054126475 -343.38345 0 344800 -343.38345 -343.38345 -5.5131721e-05 -1.9209492e-05 -0.00038355612 0.00023737045 -343.38345 0 344900 -343.38345 -343.38345 1.5586014e-05 9.3994024e-06 2.1167102e-05 1.6191536e-05 -343.38345 0 345000 -343.38345 -343.38345 -2.6001905e-08 2.1551363e-07 -2.1157883e-07 -8.1940517e-08 -343.38345 0 345100 -343.38345 -343.38345 -1.3769973e-10 -1.7352653e-10 -2.1936887e-09 1.9541161e-09 -343.38345 0 345113 -343.38345 -343.38345 -2.5297274e-09 -2.4075019e-09 -4.9919673e-09 -1.8971304e-10 -343.38345 0 Loop time of 0.992255 on 1 procs for 784 steps with 116 atoms 35.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.38341483 -343.383446638 -343.383446638 Force two-norm initial, final = 0.102318 7.4046e-12 Force max component initial, final = 0.0670607 6.18323e-12 Final line search alpha, max atom move = 1 6.18323e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84627 | 0.84627 | 0.84627 | 0.0 | 85.29 Neigh | 0.020614 | 0.020614 | 0.020614 | 0.0 | 2.08 Comm | 0.03805 | 0.03805 | 0.03805 | 0.0 | 3.83 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.08 Other | | 0.08634 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345113 -343.39395 -343.39395 21.716758 55.842234 43.05642 -33.748379 -343.39395 0 345200 -343.39397 -343.39397 0.77756076 -2.6663468 4.439675 0.55935411 -343.39397 0 345300 -343.39397 -343.39397 -0.57091848 -0.73448971 0.053652766 -1.0319185 -343.39397 0 345400 -343.39397 -343.39397 -0.098577859 -0.064943965 -0.31536748 0.084577873 -343.39397 0 345500 -343.39397 -343.39397 -0.0042113649 -0.0041939202 -0.002624862 -0.0058153126 -343.39397 0 345600 -343.39397 -343.39397 -9.0354973e-07 4.1388092e-06 -5.0638308e-06 -1.7856276e-06 -343.39397 0 345700 -343.39397 -343.39397 -6.9846598e-07 -1.2603771e-07 -2.0586937e-06 8.9333424e-08 -343.39397 0 345800 -343.39397 -343.39397 -4.542847e-09 -5.0328359e-09 -5.7508467e-09 -2.8448583e-09 -343.39397 0 345805 -343.39397 -343.39397 3.1566569e-09 4.0241582e-09 3.9639113e-09 1.481901e-09 -343.39397 0 Loop time of 0.733232 on 1 procs for 692 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.393948167 -343.393974995 -343.393974995 Force two-norm initial, final = 0.0988537 8.60237e-12 Force max component initial, final = 0.0691662 4.98428e-12 Final line search alpha, max atom move = 1 4.98428e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60128 | 0.60128 | 0.60128 | 0.0 | 82.00 Neigh | 0.0037379 | 0.0037379 | 0.0037379 | 0.0 | 0.51 Comm | 0.025282 | 0.025282 | 0.025282 | 0.0 | 3.45 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.03 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.09 Other | | 0.1021 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 345805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345805 -343.42393 -343.42393 67.973681 176.32248 115.16057 -87.562006 -343.42393 0 345900 -343.42401 -343.42401 0.10168064 -0.39978338 0.39329661 0.31152868 -343.42401 0 346000 -343.42401 -343.42401 -0.1760351 -0.27411624 0.24614383 -0.50013288 -343.42401 0 346100 -343.42401 -343.42401 -0.038930665 0.13331851 -0.21120016 -0.038910347 -343.42401 0 346200 -343.42401 -343.42401 -0.011110308 -0.00020493361 0.00034182337 -0.033467813 -343.42401 0 346300 -343.42401 -343.42401 0.0049544945 0.0048774373 0.0049663902 0.0050196562 -343.42401 0 346400 -343.42401 -343.42401 -2.3492218e-05 2.2234156e-05 -4.4615569e-05 -4.8095241e-05 -343.42401 0 346500 -343.42401 -343.42401 5.4658679e-07 4.9815235e-07 3.5006068e-07 7.9154734e-07 -343.42401 0 346600 -343.42401 -343.42401 1.9510524e-08 2.9661766e-08 -1.206004e-09 3.007581e-08 -343.42401 0 346700 -343.42401 -343.42401 -9.4808225e-10 -2.092221e-09 9.4733692e-10 -1.6993627e-09 -343.42401 0 346730 -343.42401 -343.42401 -2.3094608e-09 -1.256539e-09 -1.1755304e-09 -4.4963129e-09 -343.42401 0 Loop time of 1.13363 on 1 procs for 925 steps with 116 atoms 39.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.423926803 -343.424013247 -343.424013247 Force two-norm initial, final = 0.284438 6.14091e-12 Force max component initial, final = 0.218397 5.57013e-12 Final line search alpha, max atom move = 1 5.57013e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9413 | 0.9413 | 0.9413 | 0.0 | 83.03 Neigh | 0.013778 | 0.013778 | 0.013778 | 0.0 | 1.22 Comm | 0.041635 | 0.041635 | 0.041635 | 0.0 | 3.67 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.08 Other | | 0.1358 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 346730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346730 -343.47006 -343.47006 121.70397 300.72004 171.07544 -106.68358 -343.47006 0 346800 -343.47021 -343.47021 -0.50558526 -0.26241736 -0.21549428 -1.0388441 -343.47021 0 346900 -343.47021 -343.47021 0.088274347 0.39069353 -0.071537616 -0.054332875 -343.47021 0 347000 -343.47021 -343.47021 0.10447641 0.13775152 0.15297544 0.022702274 -343.47021 0 347100 -343.47021 -343.47021 -0.3092916 -0.15992011 -0.22988718 -0.53806751 -343.47021 0 347200 -343.47021 -343.47021 0.0029458933 0.012160169 0.029943966 -0.033266455 -343.47021 0 347281 -343.47021 -343.47021 -0.0019220258 -0.0018548632 -0.0030834902 -0.00082772394 -343.47021 0 Loop time of 0.63544 on 1 procs for 551 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.470063741 -343.47021254 -343.47021254 Force two-norm initial, final = 0.450327 4.72928e-06 Force max component initial, final = 0.372501 3.81968e-06 Final line search alpha, max atom move = 1 3.81968e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45442 | 0.45442 | 0.45442 | 0.0 | 71.51 Neigh | 0.078936 | 0.078936 | 0.078936 | 0.0 | 12.42 Comm | 0.023784 | 0.023784 | 0.023784 | 0.0 | 3.74 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.10 Other | | 0.07758 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 347281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347281 -343.52783 -343.52783 165.90181 401.95848 215.01829 -119.27135 -343.52783 0 347300 -343.52803 -343.52803 15.054514 22.256491 15.310989 7.5960629 -343.52803 0 347400 -343.52804 -343.52804 0.32410403 0.5756245 0.17825112 0.21843646 -343.52804 0 347500 -343.52804 -343.52804 -0.0138047 -0.098124276 -0.0390744 0.095784577 -343.52804 0 347600 -343.52804 -343.52804 -0.075666132 -0.042939614 -0.048591941 -0.13546684 -343.52804 0 347700 -343.52804 -343.52804 4.6559112e-05 -0.00046835729 0.00052372581 8.4308818e-05 -343.52804 0 347800 -343.52804 -343.52804 3.7483316e-06 3.1685434e-06 2.8539223e-06 5.222529e-06 -343.52804 0 347852 -343.52804 -343.52804 1.4361114e-08 4.3016187e-09 1.4141244e-08 2.464048e-08 -343.52804 0 Loop time of 0.837739 on 1 procs for 571 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.527827465 -343.52803871 -343.52803871 Force two-norm initial, final = 0.585532 4.72967e-11 Force max component initial, final = 0.49796 3.05357e-11 Final line search alpha, max atom move = 1 3.05357e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70594 | 0.70594 | 0.70594 | 0.0 | 84.27 Neigh | 0.025164 | 0.025164 | 0.025164 | 0.0 | 3.00 Comm | 0.035522 | 0.035522 | 0.035522 | 0.0 | 4.24 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.07 Other | | 0.07036 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 347852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347852 -343.59261 -343.59261 140.30516 412.04702 189.94897 -181.08051 -343.59261 0 347900 -343.59301 -343.59301 1.0913532 9.5173628 -4.5600323 -1.6832709 -343.59301 0 348000 -343.59301 -343.59301 0.49563831 0.44948897 0.37267924 0.66474672 -343.59301 0 348100 -343.59301 -343.59301 0.093041785 0.035618459 0.067818863 0.17568803 -343.59301 0 348200 -343.59301 -343.59301 -0.034066525 -0.01468262 -0.10459139 0.017074433 -343.59301 0 348300 -343.59301 -343.59301 -0.0075276633 -0.022181664 0.00033380149 -0.00073512736 -343.59301 0 348400 -343.59301 -343.59301 -7.2564112e-05 -0.00017586301 -0.00018868601 0.00014685669 -343.59301 0 348500 -343.59301 -343.59301 -0.00022879784 -0.00017282059 -0.00029971587 -0.00021385707 -343.59301 0 348600 -343.59301 -343.59301 -1.3775372e-07 -2.8810376e-07 -2.5798063e-07 1.3282324e-07 -343.59301 0 348639 -343.59301 -343.59301 -5.1518998e-08 -4.0057436e-08 -1.0819485e-07 -6.3047115e-09 -343.59301 0 Loop time of 0.917205 on 1 procs for 787 steps with 116 atoms 39.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.592606034 -343.593013375 -343.593013375 Force two-norm initial, final = 0.60924 1.44246e-10 Force max component initial, final = 0.510535 1.34067e-10 Final line search alpha, max atom move = 1 1.34067e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66392 | 0.66392 | 0.66392 | 0.0 | 72.39 Neigh | 0.043695 | 0.043695 | 0.043695 | 0.0 | 4.76 Comm | 0.031979 | 0.031979 | 0.031979 | 0.0 | 3.49 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.09 Other | | 0.1766 | | | 19.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 348639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348639 -343.65817 -343.65817 -12.064017 267.83992 34.100382 -338.13235 -343.65817 0 348700 -343.65931 -343.65931 -18.970578 -6.1179378 -10.760097 -40.033699 -343.65931 0 348800 -343.65934 -343.65934 1.5592272 -1.2822856 5.2349479 0.7250193 -343.65934 0 348900 -343.65934 -343.65934 0.57281527 0.53649088 0.50846865 0.67348628 -343.65934 0 349000 -343.65934 -343.65934 0.0085803606 0.053547315 0.050067957 -0.07787419 -343.65934 0 349100 -343.65934 -343.65934 0.0013698988 -0.0014007747 0.00031881057 0.0051916605 -343.65934 0 349200 -343.65934 -343.65934 9.8035683e-06 -1.1827529e-05 3.1226223e-05 1.001201e-05 -343.65934 0 349300 -343.65934 -343.65934 -6.7479066e-07 -7.4684068e-07 -7.0856155e-07 -5.6896975e-07 -343.65934 0 349400 -343.65934 -343.65934 3.770821e-10 -7.6726844e-10 -2.4114025e-09 4.3099173e-09 -343.65934 0 349500 -343.65934 -343.65934 -2.3054026e-09 -1.9729557e-09 -3.2420776e-09 -1.7011744e-09 -343.65934 0 349558 -343.65934 -343.65934 3.475399e-09 5.5610927e-09 2.9218601e-09 1.9432442e-09 -343.65934 0 Loop time of 1.03742 on 1 procs for 919 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.658165707 -343.659340588 -343.659340588 Force two-norm initial, final = 0.551065 8.59114e-12 Force max component initial, final = 0.419009 6.88942e-12 Final line search alpha, max atom move = 1 6.88942e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82589 | 0.82589 | 0.82589 | 0.0 | 79.61 Neigh | 0.031906 | 0.031906 | 0.031906 | 0.0 | 3.08 Comm | 0.039079 | 0.039079 | 0.039079 | 0.0 | 3.77 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.01323 | 0.01323 | 0.01323 | 0.0 | 1.28 Other | | 0.1271 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 349558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349558 -343.71751 -343.71751 -225.17197 49.565208 -197.7885 -527.2926 -343.71751 0 349600 -343.71992 -343.71992 -23.574412 24.78223 -63.422326 -32.08314 -343.71992 0 349700 -343.72005 -343.72005 -12.250713 -12.812202 -5.4158965 -18.524042 -343.72005 0 349800 -343.72006 -343.72006 -0.9815255 -0.77012246 -1.4499439 -0.72451018 -343.72006 0 349900 -343.72006 -343.72006 0.23039893 0.32200291 0.13056541 0.23862847 -343.72006 0 350000 -343.72006 -343.72006 -0.010771267 -0.087126911 0.044069098 0.010744013 -343.72006 0 350077 -343.72006 -343.72006 0.011829503 0.011724348 0.013357802 0.010406359 -343.72006 0 Loop time of 0.625224 on 1 procs for 519 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.71751038 -343.720058033 -343.720058033 Force two-norm initial, final = 0.725033 3.04717e-05 Force max component initial, final = 0.653411 1.65523e-05 Final line search alpha, max atom move = 1 1.65523e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42704 | 0.42704 | 0.42704 | 0.0 | 68.30 Neigh | 0.066085 | 0.066085 | 0.066085 | 0.0 | 10.57 Comm | 0.055709 | 0.055709 | 0.055709 | 0.0 | 8.91 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.08 Other | | 0.07576 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350077 -343.76654 -343.76654 -313.08695 1.5214117 -348.52786 -592.25441 -343.76654 0 350100 -343.76942 -343.76942 87.375545 88.228716 9.0686285 164.82929 -343.76942 0 350200 -343.76972 -343.76972 5.055952 8.7908367 0.038219481 6.3387998 -343.76972 0 350300 -343.76975 -343.76975 0.26263689 -0.08576068 0.65584512 0.21782624 -343.76975 0 350400 -343.76975 -343.76975 0.24940293 0.67194107 0.59168249 -0.51541476 -343.76975 0 350500 -343.76975 -343.76975 -0.19228344 -0.28738683 -0.18092878 -0.10853471 -343.76975 0 350600 -343.76975 -343.76975 -0.047234066 -0.033769619 -0.045168479 -0.062764101 -343.76975 0 350700 -343.76975 -343.76975 -0.12584508 -0.19945414 -0.12848724 -0.049593868 -343.76975 0 350800 -343.76975 -343.76975 0.12742675 -0.012698377 0.15817051 0.23680811 -343.76975 0 350900 -343.76975 -343.76975 0.052618627 0.020199643 0.078320526 0.059335714 -343.76975 0 351000 -343.76975 -343.76975 0.0070185357 -0.0069844263 0.020437786 0.0076022474 -343.76975 0 351100 -343.76975 -343.76975 0.0048129453 0.017671997 -0.010351143 0.0071179815 -343.76975 0 351200 -343.76975 -343.76975 7.3147243e-05 -8.4498387e-05 0.0010946885 -0.00079074842 -343.76975 0 351300 -343.76975 -343.76975 -3.4569581e-08 -3.9525627e-08 -3.4415556e-08 -2.9767559e-08 -343.76975 0 351400 -343.76975 -343.76975 1.3335826e-08 1.3035862e-08 1.9945172e-08 7.0264434e-09 -343.76975 0 351488 -343.76975 -343.76975 -7.569524e-10 -1.5406942e-09 -9.7854793e-10 2.4838494e-10 -343.76975 0 Loop time of 0.978774 on 1 procs for 1411 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.766543109 -343.769748519 -343.769748519 Force two-norm initial, final = 0.875911 2.58281e-12 Force max component initial, final = 0.733762 1.90779e-12 Final line search alpha, max atom move = 1 1.90779e-12 Iterations, force evaluations = 1411 2822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80833 | 0.80833 | 0.80833 | 0.0 | 82.59 Neigh | 0.027201 | 0.027201 | 0.027201 | 0.0 | 2.78 Comm | 0.027474 | 0.027474 | 0.027474 | 0.0 | 2.81 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.03 Modify | 0.0014493 | 0.0014493 | 0.0014493 | 0.0 | 0.15 Other | | 0.114 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 101 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351488 -343.80071 -343.80071 -237.59132 160.04709 -371.02529 -501.79575 -343.80071 0 351500 -343.80275 -343.80275 -37.818447 -65.771145 -40.24334 -7.4408564 -343.80275 0 351600 -343.80319 -343.80319 1.5222896 6.3405641 -4.1985696 2.4248742 -343.80319 0 351700 -343.8032 -343.8032 -0.22572846 -0.13343952 -0.12784446 -0.41590141 -343.8032 0 351800 -343.8032 -343.8032 -0.010836535 -0.39059143 0.25549341 0.10258841 -343.8032 0 351900 -343.8032 -343.8032 -0.028953636 -0.039488298 0.0060418466 -0.053414456 -343.8032 0 352000 -343.8032 -343.8032 -0.084741017 -0.19149358 -0.0072187472 -0.055510722 -343.8032 0 352014 -343.8032 -343.8032 -0.066506456 -0.022819374 -0.097292291 -0.079407703 -343.8032 0 Loop time of 0.578322 on 1 procs for 526 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.800705092 -343.80320112 -343.80320112 Force two-norm initial, final = 0.816996 0.000171336 Force max component initial, final = 0.621511 0.000120527 Final line search alpha, max atom move = 1 0.000120527 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43724 | 0.43724 | 0.43724 | 0.0 | 75.60 Neigh | 0.051846 | 0.051846 | 0.051846 | 0.0 | 8.96 Comm | 0.02331 | 0.02331 | 0.02331 | 0.0 | 4.03 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.10 Other | | 0.06522 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 352014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352014 -343.81325 -343.81325 -80.827278 396.78513 -321.79808 -317.46888 -343.81325 0 352100 -343.8145 -343.8145 7.6661677 5.9215252 9.6965022 7.3804757 -343.8145 0 352200 -343.81452 -343.81452 -0.73514247 0.015755285 -2.265231 0.044048288 -343.81452 0 352300 -343.81452 -343.81452 -0.95591648 -1.054787 -0.66762821 -1.1453342 -343.81452 0 352400 -343.81452 -343.81452 0.0087352402 0.034392695 0.016584424 -0.024771399 -343.81452 0 352500 -343.81452 -343.81452 -3.2053252e-05 -6.2561566e-05 9.9738917e-05 -0.00013333711 -343.81452 0 352600 -343.81452 -343.81452 0.00028818057 0.0004013805 0.0006640463 -0.00020088508 -343.81452 0 352674 -343.81452 -343.81452 -5.8792764e-07 -3.2862781e-06 -5.7246376e-06 7.2471328e-06 -343.81452 0 Loop time of 0.67786 on 1 procs for 660 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.813250254 -343.814521109 -343.814521109 Force two-norm initial, final = 0.753286 2.75991e-08 Force max component initial, final = 0.491337 8.97508e-09 Final line search alpha, max atom move = 1 8.97508e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52033 | 0.52033 | 0.52033 | 0.0 | 76.76 Neigh | 0.041196 | 0.041196 | 0.041196 | 0.0 | 6.08 Comm | 0.014499 | 0.014499 | 0.014499 | 0.0 | 2.14 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.10 Other | | 0.101 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 352674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352674 -343.80039 -343.80039 54.685881 505.33263 -271.24042 -70.034569 -343.80039 0 352700 -343.80091 -343.80091 -5.172814 -8.1748844 -3.5305073 -3.8130503 -343.80091 0 352800 -343.80093 -343.80093 1.3492304 2.0910366 0.55827423 1.3983805 -343.80093 0 352900 -343.80094 -343.80094 -1.4826546 -0.11475282 -5.1479047 0.81469376 -343.80094 0 353000 -343.80094 -343.80094 -1.4817277 0.7817219 -7.5043928 2.2774876 -343.80094 0 353100 -343.80094 -343.80094 0.0033332484 -0.080688606 0.19310344 -0.10241509 -343.80094 0 353200 -343.80094 -343.80094 -0.0088969884 0.015275391 -0.05708214 0.015115783 -343.80094 0 353238 -343.80094 -343.80094 -0.035232943 -0.040074828 0.00049020712 -0.066114207 -343.80094 0 Loop time of 0.576949 on 1 procs for 564 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.800385832 -343.800943237 -343.800943237 Force two-norm initial, final = 0.717862 0.000110646 Force max component initial, final = 0.625701 8.18747e-05 Final line search alpha, max atom move = 1 8.18747e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45218 | 0.45218 | 0.45218 | 0.0 | 78.37 Neigh | 0.029785 | 0.029785 | 0.029785 | 0.0 | 5.16 Comm | 0.040792 | 0.040792 | 0.040792 | 0.0 | 7.07 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.11 Other | | 0.05342 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 353238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353238 -343.76833 -343.76833 127.078 413.76882 -236.91698 204.38215 -343.76833 0 353300 -343.76928 -343.76928 -3.5093017 1.7896895 6.3665932 -18.684188 -343.76928 0 353400 -343.7693 -343.7693 -0.56645003 -1.039661 -0.58904473 -0.070644306 -343.7693 0 353500 -343.7693 -343.7693 0.23558868 0.32968994 0.20063498 0.17644113 -343.7693 0 353600 -343.7693 -343.7693 0.02117853 0.011986634 0.026527288 0.025021668 -343.7693 0 353700 -343.7693 -343.7693 3.0826579e-05 5.7643337e-05 3.3922135e-05 9.1426429e-07 -343.7693 0 353800 -343.7693 -343.7693 1.9335191e-10 2.4453673e-09 6.7785362e-08 -6.9650674e-08 -343.7693 0 353900 -343.7693 -343.7693 3.1013872e-09 -1.313883e-08 8.4186454e-09 1.4024346e-08 -343.7693 0 354000 -343.7693 -343.7693 -6.7106641e-10 -1.5231007e-09 -7.0704142e-10 2.1694289e-10 -343.7693 0 354034 -343.7693 -343.7693 -2.1618811e-09 -4.2988647e-09 -5.6316637e-09 3.4448849e-09 -343.7693 0 Loop time of 0.784507 on 1 procs for 796 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.768328597 -343.769300868 -343.769300868 Force two-norm initial, final = 0.650554 9.80869e-12 Force max component initial, final = 0.512353 6.97706e-12 Final line search alpha, max atom move = 1 6.97706e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61986 | 0.61986 | 0.61986 | 0.0 | 79.01 Neigh | 0.037342 | 0.037342 | 0.037342 | 0.0 | 4.76 Comm | 0.04866 | 0.04866 | 0.04866 | 0.0 | 6.20 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.03 Modify | 0.013553 | 0.013553 | 0.013553 | 0.0 | 1.73 Other | | 0.06486 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 354034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354034 -343.72899 -343.72899 119.01639 192.35785 -222.98895 387.68027 -343.72899 0 354100 -343.73071 -343.73071 -7.8759248 -8.4904989 -4.1444546 -10.992821 -343.73071 0 354200 -343.73075 -343.73075 2.8612292 4.3491553 1.5620687 2.6724637 -343.73075 0 354300 -343.73075 -343.73075 0.043668844 0.063952232 -0.069805716 0.13686001 -343.73075 0 354400 -343.73075 -343.73075 -0.3071506 0.23202468 -0.0046677144 -1.1488088 -343.73075 0 354500 -343.73075 -343.73075 -0.051019083 -0.026538843 -0.079707757 -0.04681065 -343.73075 0 354600 -343.73075 -343.73075 -0.018089325 -0.059909917 -0.014605573 0.020247515 -343.73075 0 354686 -343.73075 -343.73075 -0.017013683 0.010144266 -0.016155892 -0.045029424 -343.73075 0 Loop time of 0.690054 on 1 procs for 652 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.728993676 -343.730750243 -343.730750243 Force two-norm initial, final = 0.622294 7.50209e-05 Force max component initial, final = 0.480112 5.57609e-05 Final line search alpha, max atom move = 1 5.57609e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5497 | 0.5497 | 0.5497 | 0.0 | 79.66 Neigh | 0.051854 | 0.051854 | 0.051854 | 0.0 | 7.51 Comm | 0.028026 | 0.028026 | 0.028026 | 0.0 | 4.06 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.10 Other | | 0.05961 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 116 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354686 -343.68039 -343.68039 30.742013 -149.91229 -188.6124 430.75073 -343.68039 0 354700 -343.68203 -343.68203 -21.636116 -27.69734 -28.723676 -8.4873319 -343.68203 0 354800 -343.68222 -343.68222 1.0739233 0.59227928 -0.15863353 2.788124 -343.68222 0 354900 -343.68223 -343.68223 0.36206563 0.25929141 0.01517428 0.81173119 -343.68223 0 355000 -343.68223 -343.68223 -0.20346055 -0.30048819 -0.12032563 -0.18956785 -343.68223 0 355100 -343.68223 -343.68223 0.020880161 -0.0049249444 0.026130516 0.041434912 -343.68223 0 355200 -343.68223 -343.68223 -0.00026588989 0.00096160364 -0.00055597891 -0.0012032944 -343.68223 0 355300 -343.68223 -343.68223 1.8592118e-05 2.4608613e-05 -4.3021181e-05 7.4188923e-05 -343.68223 0 355400 -343.68223 -343.68223 -1.3319735e-06 -1.4748859e-06 -1.291574e-06 -1.2294608e-06 -343.68223 0 355500 -343.68223 -343.68223 4.2121134e-09 1.5895906e-09 7.2222287e-10 1.0324527e-08 -343.68223 0 355539 -343.68223 -343.68223 2.4204554e-09 8.1083759e-10 6.0715162e-09 3.7901249e-10 -343.68223 0 Loop time of 0.898365 on 1 procs for 853 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.680388629 -343.682227809 -343.682227809 Force two-norm initial, final = 0.633421 9.87185e-12 Force max component initial, final = 0.533512 7.52078e-12 Final line search alpha, max atom move = 1 7.52078e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67274 | 0.67274 | 0.67274 | 0.0 | 74.88 Neigh | 0.04216 | 0.04216 | 0.04216 | 0.0 | 4.69 Comm | 0.049809 | 0.049809 | 0.049809 | 0.0 | 5.54 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.03 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.10 Other | | 0.1325 | | | 14.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355539 -343.60781 -343.60781 -3.2966482 -401.8529 -121.75561 513.71856 -343.60781 0 355600 -343.61022 -343.61022 1.1505432 5.2529376 7.4915113 -9.2928192 -343.61022 0 355700 -343.61027 -343.61027 0.0094179614 -0.38160531 0.28182873 0.12803047 -343.61027 0 355800 -343.61027 -343.61027 -0.71273976 2.227854 -2.0547036 -2.3113697 -343.61027 0 355900 -343.61027 -343.61027 -0.034120874 -0.22789625 0.11509177 0.010441849 -343.61027 0 356000 -343.61027 -343.61027 -0.00032681127 0.016418002 -0.00058186599 -0.01681657 -343.61027 0 356100 -343.61027 -343.61027 -2.1358128e-05 -0.00014788579 -0.0001109037 0.00019471511 -343.61027 0 356200 -343.61027 -343.61027 -2.3349407e-07 8.7197134e-07 3.1445633e-07 -1.8869099e-06 -343.61027 0 356300 -343.61027 -343.61027 1.0847344e-07 2.790349e-07 5.7711002e-07 -5.307246e-07 -343.61027 0 356400 -343.61027 -343.61027 3.3767169e-09 1.7906943e-09 4.0341443e-09 4.3053122e-09 -343.61027 0 356447 -343.61027 -343.61027 5.1556225e-10 2.0301388e-10 7.1425569e-10 6.2941717e-10 -343.61027 0 Loop time of 1.17346 on 1 procs for 908 steps with 116 atoms 37.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.607814791 -343.610269139 -343.610269139 Force two-norm initial, final = 0.844078 1.57427e-12 Force max component initial, final = 0.636274 8.84572e-13 Final line search alpha, max atom move = 1 8.84572e-13 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95497 | 0.95497 | 0.95497 | 0.0 | 81.38 Neigh | 0.067713 | 0.067713 | 0.067713 | 0.0 | 5.77 Comm | 0.066176 | 0.066176 | 0.066176 | 0.0 | 5.64 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.08 Other | | 0.08353 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 356447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356447 -343.51004 -343.51004 8.32277 -481.02812 -103.24195 609.23839 -343.51004 0 356500 -343.51309 -343.51309 -5.8301387 -7.7326997 -7.7036464 -2.0540701 -343.51309 0 356600 -343.51321 -343.51321 7.4439594 17.636605 -3.0261758 7.7214488 -343.51321 0 356700 -343.51322 -343.51322 -0.039442353 -0.058228744 0.045922747 -0.10602106 -343.51322 0 356800 -343.51322 -343.51322 0.022180331 -1.328924 0.48304542 0.91241959 -343.51322 0 356900 -343.51322 -343.51322 -0.037391016 -0.12077914 0.015089963 -0.0064838748 -343.51322 0 357000 -343.51322 -343.51322 -0.028204568 -0.05515942 -0.015874791 -0.013579494 -343.51322 0 357100 -343.51322 -343.51322 -0.032280061 -0.040126423 -0.0068314932 -0.049882267 -343.51322 0 357200 -343.51322 -343.51322 -0.00028234107 0.0002116519 -0.01331955 0.012260875 -343.51322 0 357300 -343.51322 -343.51322 -6.0452709e-05 0.00033173886 4.0099777e-05 -0.00055319677 -343.51322 0 357400 -343.51322 -343.51322 -4.6390815e-06 -7.4738822e-05 2.8878085e-06 5.7933769e-05 -343.51322 0 357500 -343.51322 -343.51322 -8.100655e-08 8.235245e-08 2.0297205e-07 -5.2834415e-07 -343.51322 0 357600 -343.51322 -343.51322 -1.7102988e-09 -3.2181311e-09 1.8368358e-09 -3.749601e-09 -343.51322 0 357630 -343.51322 -343.51322 -6.0240727e-10 1.3053443e-09 -9.3222662e-12 -3.1032439e-09 -343.51322 0 Loop time of 1.10315 on 1 procs for 1183 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.510041271 -343.513217114 -343.513217114 Force two-norm initial, final = 0.993887 8.66352e-12 Force max component initial, final = 0.754553 3.84178e-12 Final line search alpha, max atom move = 1 3.84178e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83737 | 0.83737 | 0.83737 | 0.0 | 75.91 Neigh | 0.082408 | 0.082408 | 0.082408 | 0.0 | 7.47 Comm | 0.022271 | 0.022271 | 0.022271 | 0.0 | 2.02 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.02 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.10 Other | | 0.1597 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357630 -343.401 -343.401 -14.247521 -526.69509 -137.29062 621.24315 -343.401 0 357700 -343.40409 -343.40409 -15.685915 -17.347966 -22.665428 -7.0443494 -343.40409 0 357800 -343.40416 -343.40416 -0.32350519 -0.44191474 -0.31673164 -0.2118692 -343.40416 0 357900 -343.40416 -343.40416 -0.54068368 -0.87749546 -0.77520666 0.030651076 -343.40416 0 358000 -343.40416 -343.40416 0.39708558 0.43494867 0.48171136 0.27459671 -343.40416 0 358100 -343.40416 -343.40416 0.013990486 0.011679477 0.010318814 0.019973167 -343.40416 0 358200 -343.40416 -343.40416 -5.3301965e-05 0.00024547775 -0.001281735 0.0008763514 -343.40416 0 358258 -343.40416 -343.40416 -1.3778796e-06 -1.6099837e-05 -1.4719933e-06 1.3438191e-05 -343.40416 0 Loop time of 0.653242 on 1 procs for 628 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.401000034 -343.4041586 -343.4041586 Force two-norm initial, final = 1.04512 3.13581e-08 Force max component initial, final = 0.769416 1.99499e-08 Final line search alpha, max atom move = 1 1.99499e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51194 | 0.51194 | 0.51194 | 0.0 | 78.37 Neigh | 0.018198 | 0.018198 | 0.018198 | 0.0 | 2.79 Comm | 0.012842 | 0.012842 | 0.012842 | 0.0 | 1.97 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.03 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.10 Other | | 0.1094 | | | 16.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 69 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358258 -343.29465 -343.29465 -14.869363 -508.78722 -147.42319 611.60232 -343.29465 0 358300 -343.29742 -343.29742 -12.050369 8.8709177 -22.527579 -22.494446 -343.29742 0 358400 -343.29756 -343.29756 -1.5502921 4.5253714 -8.8119526 -0.36429494 -343.29756 0 358500 -343.29757 -343.29757 -0.10415988 -0.045511619 -0.030412031 -0.23655597 -343.29757 0 358600 -343.29757 -343.29757 -0.27840797 -0.39736896 -0.11518233 -0.32267262 -343.29757 0 358700 -343.29757 -343.29757 0.13563521 0.20016175 0.14053006 0.066213829 -343.29757 0 358800 -343.29757 -343.29757 0.0065140436 0.010401542 0.0072599635 0.0018806252 -343.29757 0 358834 -343.29757 -343.29757 -4.7850879e-05 0.00035869227 0.0010031613 -0.0015054063 -343.29757 0 Loop time of 0.645253 on 1 procs for 576 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.294653459 -343.297570509 -343.297570509 Force two-norm initial, final = 1.02286 2.668e-06 Force max component initial, final = 0.757476 1.86372e-06 Final line search alpha, max atom move = 1 1.86372e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49546 | 0.49546 | 0.49546 | 0.0 | 76.79 Neigh | 0.042921 | 0.042921 | 0.042921 | 0.0 | 6.65 Comm | 0.041101 | 0.041101 | 0.041101 | 0.0 | 6.37 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.10 Other | | 0.06499 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358834 -343.19886 -343.19886 30.851551 -409.71884 -112.0434 614.31689 -343.19886 0 358900 -343.20155 -343.20155 2.7831146 1.6397899 2.9272225 3.7823314 -343.20155 0 359000 -343.20164 -343.20164 -0.27684747 0.16453187 -1.06677 0.071695677 -343.20164 0 359100 -343.20164 -343.20164 0.50811115 0.71136215 0.57118884 0.24178247 -343.20164 0 359200 -343.20164 -343.20164 0.36480416 0.44625424 -0.12864656 0.7768048 -343.20164 0 359300 -343.20164 -343.20164 0.037885962 0.047300885 0.042994219 0.023362781 -343.20164 0 359400 -343.20164 -343.20164 0.00010551075 0.0009012738 4.429197e-05 -0.00062903352 -343.20164 0 359500 -343.20164 -343.20164 7.4961387e-05 -1.1433599e-05 7.1316364e-05 0.0001650014 -343.20164 0 359547 -343.20164 -343.20164 1.5529848e-06 -0.00012217388 0.00012661068 2.2215436e-07 -343.20164 0 Loop time of 0.666601 on 1 procs for 713 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.198861229 -343.201642458 -343.201642458 Force two-norm initial, final = 0.947176 2.185e-07 Force max component initial, final = 0.760852 1.56814e-07 Final line search alpha, max atom move = 1 1.56814e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51796 | 0.51796 | 0.51796 | 0.0 | 77.70 Neigh | 0.02353 | 0.02353 | 0.02353 | 0.0 | 3.53 Comm | 0.029288 | 0.029288 | 0.029288 | 0.0 | 4.39 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.09 Other | | 0.09508 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 359547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359547 -343.11666 -343.11666 75.415794 -299.4153 -70.312244 595.97492 -343.11666 0 359600 -343.11908 -343.11908 -45.340757 -26.627533 -25.790158 -83.604578 -343.11908 0 359700 -343.1192 -343.1192 1.5095792 1.6604946 2.4813508 0.38689227 -343.1192 0 359800 -343.11921 -343.11921 -1.7876833 -1.4844876 -1.4257394 -2.4528229 -343.11921 0 359900 -343.11921 -343.11921 -0.049768471 -0.9514093 0.33368643 0.46841746 -343.11921 0 360000 -343.11921 -343.11921 -0.29957106 -0.19316573 -0.43852684 -0.26702062 -343.11921 0 360100 -343.11921 -343.11921 -0.12830624 -0.093965855 -0.19138788 -0.099564978 -343.11921 0 360200 -343.11922 -343.11922 -0.024657613 -0.018212474 -0.046108608 -0.0096517585 -343.11922 0 360300 -343.11922 -343.11922 0.041713564 0.074458893 -0.017373405 0.068055205 -343.11922 0 360362 -343.11922 -343.11922 0.011196753 0.035255947 0.017305094 -0.018970781 -343.11922 0 Loop time of 0.803419 on 1 procs for 815 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.116664856 -343.119215018 -343.119215018 Force two-norm initial, final = 0.853638 6.26905e-05 Force max component initial, final = 0.738184 4.36849e-05 Final line search alpha, max atom move = 1 4.36849e-05 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60979 | 0.60979 | 0.60979 | 0.0 | 75.90 Neigh | 0.056366 | 0.056366 | 0.056366 | 0.0 | 7.02 Comm | 0.02856 | 0.02856 | 0.02856 | 0.0 | 3.55 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.10 Other | | 0.1077 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 360362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360362 -343.05049 -343.05049 94.340307 -207.2366 -46.191028 536.44855 -343.05049 0 360400 -343.05241 -343.05241 -43.877616 -60.306906 -37.584528 -33.741415 -343.05241 0 360500 -343.05255 -343.05255 -1.4396324 -3.4972265 0.5186051 -1.3402759 -343.05255 0 360600 -343.05255 -343.05255 1.2254767 1.7484256 0.99577729 0.93222735 -343.05255 0 360700 -343.05255 -343.05255 -0.039379651 0.071049166 -0.04862718 -0.14056094 -343.05255 0 360758 -343.05255 -343.05255 -0.0026349587 -0.0047991825 -0.0050646861 0.0019589925 -343.05255 0 Loop time of 0.40263 on 1 procs for 396 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.050488132 -343.052549478 -343.052549478 Force two-norm initial, final = 0.736126 1.91641e-05 Force max component initial, final = 0.664528 6.66101e-06 Final line search alpha, max atom move = 1 6.66101e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30161 | 0.30161 | 0.30161 | 0.0 | 74.91 Neigh | 0.034826 | 0.034826 | 0.034826 | 0.0 | 8.65 Comm | 0.008297 | 0.008297 | 0.008297 | 0.0 | 2.06 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.09 Other | | 0.05742 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 360758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360758 -343.00212 -343.00212 86.972987 -135.76047 -33.958624 430.63805 -343.00212 0 360800 -343.00341 -343.00341 23.110606 20.590487 28.312752 20.42858 -343.00341 0 360900 -343.00347 -343.00347 -3.966583 -5.4252554 -1.7890735 -4.6854201 -343.00347 0 361000 -343.00348 -343.00348 3.4657527 5.0323905 3.431751 1.9331167 -343.00348 0 361100 -343.00348 -343.00348 -0.060828278 -0.06836041 0.17008217 -0.2842066 -343.00348 0 361200 -343.00348 -343.00348 -0.0011162479 -0.00046951719 0.0023033088 -0.0051825353 -343.00348 0 361300 -343.00348 -343.00348 6.1590458e-06 6.1698582e-06 4.8705657e-06 7.4367135e-06 -343.00348 0 361301 -343.00348 -343.00348 -2.1528069e-06 2.9341732e-07 3.6613112e-06 -1.0413149e-05 -343.00348 0 Loop time of 0.535142 on 1 procs for 543 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.002123354 -343.003477682 -343.003477682 Force two-norm initial, final = 0.578739 1.65835e-08 Force max component initial, final = 0.533525 1.28998e-08 Final line search alpha, max atom move = 1 1.28998e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42167 | 0.42167 | 0.42167 | 0.0 | 78.80 Neigh | 0.035424 | 0.035424 | 0.035424 | 0.0 | 6.62 Comm | 0.011094 | 0.011094 | 0.011094 | 0.0 | 2.07 Output | 0.015804 | 0.015804 | 0.015804 | 0.0 | 2.95 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.09 Other | | 0.05065 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361301 -342.97139 -342.97139 57.922765 -86.203613 -26.62727 286.59918 -342.97139 0 361400 -342.97202 -342.97202 -10.009356 -16.707369 -5.1149881 -8.2057111 -342.97202 0 361500 -342.97203 -342.97203 0.52536343 -1.162036 2.1677569 0.5703694 -342.97203 0 361600 -342.97203 -342.97203 0.72389362 0.43585598 0.54694044 1.1888844 -342.97203 0 361700 -342.97203 -342.97203 -0.019271947 -0.018748588 -0.012137688 -0.026929565 -342.97203 0 361800 -342.97203 -342.97203 -0.00024098123 -0.0010244556 0.00044884085 -0.00014732896 -342.97203 0 361900 -342.97203 -342.97203 -4.1770994e-07 -1.2346769e-05 8.708188e-06 2.3854508e-06 -342.97203 0 362000 -342.97203 -342.97203 -7.8037355e-08 -1.0067334e-06 4.5357012e-07 3.190512e-07 -342.97203 0 362100 -342.97203 -342.97203 2.3113234e-08 5.6552672e-08 7.975972e-08 -6.697269e-08 -342.97203 0 362200 -342.97203 -342.97203 5.365079e-09 4.0482624e-09 7.5604518e-09 4.4865228e-09 -342.97203 0 362211 -342.97203 -342.97203 -1.7524869e-09 -3.4810156e-09 2.8635025e-10 -2.0627954e-09 -342.97203 0 Loop time of 0.894473 on 1 procs for 910 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.971394037 -342.972030191 -342.972030191 Force two-norm initial, final = 0.384819 5.19214e-12 Force max component initial, final = 0.355115 4.31383e-12 Final line search alpha, max atom move = 1 4.31383e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70809 | 0.70809 | 0.70809 | 0.0 | 79.16 Neigh | 0.049381 | 0.049381 | 0.049381 | 0.0 | 5.52 Comm | 0.056094 | 0.056094 | 0.056094 | 0.0 | 6.27 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.09 Other | | 0.07988 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 362211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362211 -342.95672 -342.95672 23.208082 -46.866723 -17.074629 133.5656 -342.95672 0 362300 -342.95689 -342.95689 -1.5775217 -8.5659886 0.43375456 3.3996688 -342.95689 0 362400 -342.95689 -342.95689 -0.0211876 0.77099861 -0.35449933 -0.48006208 -342.95689 0 362500 -342.95689 -342.95689 0.045098106 -0.15205578 0.1717881 0.115562 -342.95689 0 362600 -342.95689 -342.95689 0.13022834 0.16514296 0.14962238 0.075919671 -342.95689 0 362700 -342.95689 -342.95689 -0.0024036753 -0.0026516723 -0.0013353111 -0.0032240426 -342.95689 0 362709 -342.95689 -342.95689 0.00026664437 -0.00069507432 0.0018297269 -0.0003347195 -342.95689 0 Loop time of 0.493136 on 1 procs for 498 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.956719332 -342.95688958 -342.95688958 Force two-norm initial, final = 0.183675 3.14141e-06 Force max component initial, final = 0.165509 2.26741e-06 Final line search alpha, max atom move = 1 2.26741e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39754 | 0.39754 | 0.39754 | 0.0 | 80.61 Neigh | 0.013364 | 0.013364 | 0.013364 | 0.0 | 2.71 Comm | 0.010064 | 0.010064 | 0.010064 | 0.0 | 2.04 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.09 Other | | 0.07159 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 362709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362709 -342.95719 -342.95719 -0.24715509 1.1377002 0.49370333 -2.3728688 -342.95719 0 362800 -342.95722 -342.95722 1.8020349 2.7084948 1.4345364 1.2630736 -342.95722 0 362900 -342.95722 -342.95722 -0.059661214 -0.096026357 0.10120912 -0.18416641 -342.95722 0 363000 -342.95722 -342.95722 -0.0088809772 -0.015036149 -0.0047732018 -0.0068335807 -342.95722 0 363100 -342.95722 -342.95722 0.012126452 0.01846471 0.0081490826 0.0097655624 -342.95722 0 363200 -342.95722 -342.95722 0.00013930973 0.00015620973 0.00012996119 0.00013175826 -342.95722 0 363300 -342.95722 -342.95722 2.569126e-08 -1.0496084e-06 1.3791241e-06 -2.5244193e-07 -342.95722 0 363400 -342.95722 -342.95722 -9.6387714e-09 -4.4373144e-09 -5.3849685e-08 2.9370685e-08 -342.95722 0 363425 -342.95722 -342.95722 -1.4927573e-08 -1.4553354e-08 -8.5389867e-09 -2.1690379e-08 -342.95722 0 Loop time of 0.998426 on 1 procs for 716 steps with 116 atoms 35.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.957189502 -342.957223689 -342.957223689 Force two-norm initial, final = 0.022578 3.75656e-11 Force max component initial, final = 0.008155 2.68788e-11 Final line search alpha, max atom move = 1 2.68788e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8268 | 0.8268 | 0.8268 | 0.0 | 82.81 Neigh | 0.0046713 | 0.0046713 | 0.0046713 | 0.0 | 0.47 Comm | 0.026077 | 0.026077 | 0.026077 | 0.0 | 2.61 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.08 Other | | 0.1399 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 363425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363425 -342.97288 -342.97288 -22.54483 49.106716 18.414963 -135.15617 -342.97288 0 363500 -342.97305 -342.97305 0.31612278 2.5507617 -2.0022332 0.39983982 -342.97305 0 363600 -342.97305 -342.97305 -0.029342709 0.045988191 -0.18612565 0.052109331 -342.97305 0 363700 -342.97305 -342.97305 0.23548735 0.17316729 0.29626708 0.23702766 -342.97305 0 363800 -342.97305 -342.97305 -0.34824878 -0.43969274 -0.23024078 -0.3748128 -342.97305 0 363900 -342.97305 -342.97305 -0.12648548 -0.097822999 -0.28510837 0.0034749444 -342.97305 0 364000 -342.97305 -342.97305 -0.032969705 -0.04692187 0.044074683 -0.096061928 -342.97305 0 364100 -342.97305 -342.97305 -0.016174516 -0.00075295307 -0.034202656 -0.013567939 -342.97305 0 364200 -342.97305 -342.97305 -0.0038307282 -0.013497617 -0.02220062 0.024206052 -342.97305 0 364300 -342.97305 -342.97305 -0.00047217015 -0.00099710739 -0.00020913174 -0.00021027131 -342.97305 0 364400 -342.97305 -342.97305 -1.4328481e-05 2.949788e-05 -7.5385481e-05 2.9021572e-06 -342.97305 0 364500 -342.97305 -342.97305 3.3681644e-07 -2.6199838e-05 2.2294549e-05 4.9157381e-06 -342.97305 0 364565 -342.97305 -342.97305 1.0120314e-07 8.9711373e-08 1.3176967e-07 8.212838e-08 -342.97305 0 Loop time of 1.09053 on 1 procs for 1140 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.972876044 -342.973053569 -342.973053569 Force two-norm initial, final = 0.186468 2.27562e-10 Force max component initial, final = 0.167486 1.63283e-10 Final line search alpha, max atom move = 1 1.63283e-10 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88142 | 0.88142 | 0.88142 | 0.0 | 80.83 Neigh | 0.013391 | 0.013391 | 0.013391 | 0.0 | 1.23 Comm | 0.076078 | 0.076078 | 0.076078 | 0.0 | 6.98 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.03 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.09 Other | | 0.1183 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 364565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364565 -343.00461 -343.00461 -53.925323 87.960453 28.92302 -278.65944 -343.00461 0 364600 -343.00521 -343.00521 -3.417192 -0.6942789 -1.496105 -8.0611921 -343.00521 0 364700 -343.00524 -343.00524 0.091950544 0.13058407 0.82074719 -0.67547963 -343.00524 0 364800 -343.00525 -343.00525 -0.32732003 -0.95599712 0.15547311 -0.18143609 -343.00525 0 364900 -343.00525 -343.00525 0.15552789 0.30560171 0.18808103 -0.027099076 -343.00525 0 365000 -343.00525 -343.00525 -0.044986466 -0.15719956 -0.074068619 0.096308785 -343.00525 0 365100 -343.00525 -343.00525 -0.00033833183 0.0056495092 0.00098562988 -0.0076501346 -343.00525 0 365200 -343.00525 -343.00525 -1.3805109e-06 -1.8824623e-05 1.214381e-05 2.5392803e-06 -343.00525 0 365204 -343.00525 -343.00525 -6.6399484e-06 -6.1095995e-06 -7.6140535e-06 -6.1961922e-06 -343.00525 0 Loop time of 0.678252 on 1 procs for 639 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.004609971 -343.005247165 -343.005247165 Force two-norm initial, final = 0.375741 1.53873e-08 Force max component initial, final = 0.345303 9.43428e-09 Final line search alpha, max atom move = 1 9.43428e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52334 | 0.52334 | 0.52334 | 0.0 | 77.16 Neigh | 0.017853 | 0.017853 | 0.017853 | 0.0 | 2.63 Comm | 0.047954 | 0.047954 | 0.047954 | 0.0 | 7.07 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.09 Other | | 0.08833 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365204 -343.05378 -343.05378 -80.647655 133.50037 37.051536 -412.49487 -343.05378 0 365300 -343.05508 -343.05508 14.745172 -2.7764003 19.752141 27.259775 -343.05508 0 365400 -343.05511 -343.05511 1.0970648 3.5881116 2.6096148 -2.9065318 -343.05511 0 365500 -343.05511 -343.05511 0.2917131 0.87128754 0.94733781 -0.94348605 -343.05511 0 365600 -343.05511 -343.05511 -0.10595512 -0.14045682 -0.028846819 -0.14856173 -343.05511 0 365700 -343.05511 -343.05511 -0.0043759964 0.0014911551 0.0010677401 -0.015686884 -343.05511 0 365800 -343.05511 -343.05511 -0.021857462 -0.016695449 -0.037415229 -0.011461707 -343.05511 0 365900 -343.05511 -343.05511 -0.00076332122 0.0010108357 -0.0031963548 -0.00010444457 -343.05511 0 366000 -343.05511 -343.05511 -1.7442432e-06 -1.9892632e-05 -1.1207603e-05 2.5867505e-05 -343.05511 0 366100 -343.05511 -343.05511 -3.9276099e-08 -1.2756124e-07 1.4468227e-08 -4.73528e-09 -343.05511 0 366200 -343.05511 -343.05511 -5.7244416e-09 -7.2709762e-09 3.4459408e-09 -1.3348289e-08 -343.05511 0 366214 -343.05511 -343.05511 -3.3785949e-09 -1.8930783e-09 -7.9515654e-09 -2.9114111e-10 -343.05511 0 Loop time of 1.23569 on 1 procs for 1010 steps with 116 atoms 40.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.053775291 -343.055108554 -343.055108554 Force two-norm initial, final = 0.555867 1.08512e-11 Force max component initial, final = 0.511105 9.85139e-12 Final line search alpha, max atom move = 1 9.85139e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9726 | 0.9726 | 0.9726 | 0.0 | 78.71 Neigh | 0.057014 | 0.057014 | 0.057014 | 0.0 | 4.61 Comm | 0.052413 | 0.052413 | 0.052413 | 0.0 | 4.24 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.02 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.08 Other | | 0.1524 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366214 -343.12053 -343.12053 -85.162259 201.13741 49.964538 -506.58872 -343.12053 0 366300 -343.1225 -343.1225 5.5515624 8.0698486 2.705474 5.8793646 -343.1225 0 366400 -343.12252 -343.12252 2.1108447 3.5055102 -0.33621751 3.1632413 -343.12252 0 366500 -343.12253 -343.12253 -2.7534411 -4.3213629 -2.5044594 -1.434501 -343.12253 0 366600 -343.12253 -343.12253 -0.020134028 -0.10535586 0.017181647 0.027772133 -343.12253 0 366700 -343.12253 -343.12253 -0.012926737 -0.0073913946 -0.021590119 -0.0097986979 -343.12253 0 366800 -343.12253 -343.12253 -0.00063302368 0.0014154138 -0.0011729508 -0.0021415341 -343.12253 0 366900 -343.12253 -343.12253 -0.00070796964 -0.00041428087 -0.0009016381 -0.00080798995 -343.12253 0 367000 -343.12253 -343.12253 -3.3395951e-07 8.9628497e-09 -5.4230808e-07 -4.6853329e-07 -343.12253 0 367100 -343.12253 -343.12253 6.3428092e-11 1.8117184e-09 6.1684203e-10 -2.2382762e-09 -343.12253 0 367101 -343.12253 -343.12253 -2.0526747e-10 -3.7148566e-09 -1.9260349e-09 5.0250891e-09 -343.12253 0 Loop time of 1.09236 on 1 procs for 887 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.120530339 -343.122527303 -343.122527303 Force two-norm initial, final = 0.697909 9.83456e-12 Force max component initial, final = 0.627618 6.22657e-12 Final line search alpha, max atom move = 1 6.22657e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73424 | 0.73424 | 0.73424 | 0.0 | 67.22 Neigh | 0.038198 | 0.038198 | 0.038198 | 0.0 | 3.50 Comm | 0.087723 | 0.087723 | 0.087723 | 0.0 | 8.03 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.03 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.09 Other | | 0.2309 | | | 21.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 367101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367101 -343.2032 -343.2032 -60.447922 296.23661 72.929803 -550.51018 -343.2032 0 367200 -343.20559 -343.20559 -9.2897695 -0.053835558 -14.082425 -13.733048 -343.20559 0 367300 -343.20562 -343.20562 2.7300673 4.9644385 -1.3287697 4.5545331 -343.20562 0 367400 -343.20562 -343.20562 0.15132751 0.21583157 0.072770183 0.16538077 -343.20562 0 367500 -343.20562 -343.20562 0.50645799 0.077171518 0.90997743 0.53222503 -343.20562 0 367600 -343.20562 -343.20562 0.11682822 -0.13583061 0.21504901 0.27126624 -343.20562 0 367700 -343.20562 -343.20562 0.11537574 -0.0079360743 0.21106456 0.14299873 -343.20562 0 367800 -343.20562 -343.20562 0.023657934 0.0069023317 0.038063766 0.026007703 -343.20562 0 367900 -343.20562 -343.20562 -0.001134176 -0.0011506789 -0.00066309549 -0.0015887535 -343.20562 0 368000 -343.20562 -343.20562 -8.4474548e-06 -1.8345169e-05 5.9907399e-05 -6.6904595e-05 -343.20562 0 368100 -343.20562 -343.20562 1.2869847e-08 3.6165686e-08 7.2841268e-07 -7.2596883e-07 -343.20562 0 368200 -343.20562 -343.20562 4.021147e-09 1.5566126e-08 -6.9088789e-09 3.4061936e-09 -343.20562 0 368218 -343.20562 -343.20562 1.689666e-09 4.3485598e-09 6.6769942e-10 5.2738764e-11 -343.20562 0 Loop time of 0.887571 on 1 procs for 1117 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.203204932 -343.205618812 -343.205618812 Force two-norm initial, final = 0.800125 8.9221e-12 Force max component initial, final = 0.681943 5.38474e-12 Final line search alpha, max atom move = 1 5.38474e-12 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66884 | 0.66884 | 0.66884 | 0.0 | 75.36 Neigh | 0.076452 | 0.076452 | 0.076452 | 0.0 | 8.61 Comm | 0.04793 | 0.04793 | 0.04793 | 0.0 | 5.40 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.03 Modify | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.13 Other | | 0.09288 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 368218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368218 -343.29956 -343.29956 -10.554225 410.52451 113.00687 -555.19406 -343.29956 0 368300 -343.3021 -343.3021 -16.019696 -5.2479377 21.189827 -64.000976 -343.3021 0 368400 -343.30213 -343.30213 -0.72347534 -2.7870917 -0.43354854 1.0502143 -343.30213 0 368500 -343.30213 -343.30213 1.0527503 0.73825775 1.0541474 1.3658458 -343.30213 0 368600 -343.30213 -343.30213 -0.20451576 -0.23957008 -0.020703104 -0.35327408 -343.30213 0 368700 -343.30213 -343.30213 -0.038127858 -0.05321326 -0.11450838 0.053338064 -343.30213 0 368800 -343.30213 -343.30213 -0.07546643 -0.015609152 -0.1265024 -0.084287735 -343.30213 0 368900 -343.30213 -343.30213 -0.020909791 -0.034752598 -0.023485014 -0.0044917599 -343.30213 0 369000 -343.30213 -343.30213 -5.9765086e-05 0.0066780491 -0.0047653472 -0.0020919972 -343.30213 0 369022 -343.30213 -343.30213 0.0084944292 0.0084218357 0.0080796606 0.0089817914 -343.30213 0 Loop time of 1.10826 on 1 procs for 804 steps with 116 atoms 37.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.29955985 -343.302134832 -343.302134832 Force two-norm initial, final = 0.885566 2.15028e-05 Force max component initial, final = 0.687669 1.11285e-05 Final line search alpha, max atom move = 1 1.11285e-05 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90926 | 0.90926 | 0.90926 | 0.0 | 82.04 Neigh | 0.068013 | 0.068013 | 0.068013 | 0.0 | 6.14 Comm | 0.037438 | 0.037438 | 0.037438 | 0.0 | 3.38 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.08 Other | | 0.09245 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 369022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369022 -343.40637 -343.40637 20.632755 483.56316 139.14067 -560.80556 -343.40637 0 369100 -343.40903 -343.40903 -11.507368 -1.1298377 -7.8294107 -25.562856 -343.40903 0 369200 -343.40909 -343.40909 -0.72270702 -0.21245201 -0.67360938 -1.2820597 -343.40909 0 369300 -343.4091 -343.4091 -0.25677977 0.99504639 -0.68792625 -1.0774594 -343.4091 0 369400 -343.4091 -343.4091 0.0013513314 0.0012752177 0.00035270055 0.0024260758 -343.4091 0 369500 -343.4091 -343.4091 -4.2299269e-07 -1.3324575e-06 1.2520736e-06 -1.1885942e-06 -343.4091 0 369600 -343.4091 -343.4091 6.9267554e-08 1.8425144e-07 -4.5561804e-08 6.9113026e-08 -343.4091 0 369700 -343.4091 -343.4091 2.5217519e-09 1.1535756e-09 1.3345859e-09 5.0770941e-09 -343.4091 0 369708 -343.4091 -343.4091 1.4226297e-09 3.7484714e-09 9.5190542e-10 -4.3248768e-10 -343.4091 0 Loop time of 1.06399 on 1 procs for 686 steps with 116 atoms 33.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.406368051 -343.409097402 -343.409097402 Force two-norm initial, final = 0.951441 5.00258e-12 Force max component initial, final = 0.694576 4.64041e-12 Final line search alpha, max atom move = 1 4.64041e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64185 | 0.64185 | 0.64185 | 0.0 | 60.32 Neigh | 0.12106 | 0.12106 | 0.12106 | 0.0 | 11.38 Comm | 0.059829 | 0.059829 | 0.059829 | 0.0 | 5.62 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.08 Other | | 0.2402 | | | 22.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369708 -343.51504 -343.51504 0.011698185 471.87928 119.8224 -591.66659 -343.51504 0 369800 -343.51806 -343.51806 17.45631 12.283098 24.768691 15.317141 -343.51806 0 369900 -343.51809 -343.51809 -1.9161635 -0.67169536 -3.3939859 -1.6828094 -343.51809 0 370000 -343.5181 -343.5181 -0.019166231 0.012007384 -0.077970019 0.0084639417 -343.5181 0 370100 -343.5181 -343.5181 0.00052735703 0.002385806 0.00081618214 -0.0016199171 -343.5181 0 370200 -343.5181 -343.5181 0.00011144678 5.0199991e-05 0.00016637435 0.000117766 -343.5181 0 370300 -343.5181 -343.5181 2.7163626e-06 1.9659302e-05 -1.4828952e-05 3.318737e-06 -343.5181 0 370400 -343.5181 -343.5181 1.7421926e-07 -1.0324022e-06 2.9302848e-07 1.2620315e-06 -343.5181 0 370500 -343.5181 -343.5181 2.9940698e-09 8.2993165e-09 5.2893281e-10 1.5396019e-10 -343.5181 0 370565 -343.5181 -343.5181 -1.133854e-08 -2.1786115e-08 -9.2708237e-09 -2.9586801e-09 -343.5181 0 Loop time of 0.878443 on 1 procs for 857 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.51503551 -343.518095622 -343.518095622 Force two-norm initial, final = 0.969331 2.96506e-11 Force max component initial, final = 0.732786 2.69685e-11 Final line search alpha, max atom move = 1 2.69685e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66416 | 0.66416 | 0.66416 | 0.0 | 75.61 Neigh | 0.032094 | 0.032094 | 0.032094 | 0.0 | 3.65 Comm | 0.049058 | 0.049058 | 0.049058 | 0.0 | 5.58 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.09 Other | | 0.1321 | | | 15.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 370565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370565 -343.61152 -343.61152 -19.425523 440.55391 90.253444 -589.08393 -343.61152 0 370600 -343.61445 -343.61445 3.2129712 7.4558942 5.5205613 -3.337542 -343.61445 0 370700 -343.61461 -343.61461 -10.782861 -6.5548766 -18.317967 -7.4757403 -343.61461 0 370800 -343.61462 -343.61462 0.096599947 -0.057357258 -0.21900577 0.56616287 -343.61462 0 370900 -343.61462 -343.61462 -0.15804084 0.64702327 -0.26719989 -0.8539459 -343.61462 0 371000 -343.61462 -343.61462 -0.0014673811 0.0047761352 0.0042587102 -0.013436989 -343.61462 0 371100 -343.61462 -343.61462 0.025663472 0.037233177 0.027342313 0.012414927 -343.61462 0 371200 -343.61462 -343.61462 0.010958656 0.011603177 0.00062476541 0.020648025 -343.61462 0 371300 -343.61462 -343.61462 0.0001995381 0.0010902437 0.00057066326 -0.0010622927 -343.61462 0 371400 -343.61462 -343.61462 2.6088399e-06 2.7901069e-06 2.3203051e-06 2.7161078e-06 -343.61462 0 371411 -343.61462 -343.61462 2.553123e-05 2.2383116e-05 2.8861928e-05 2.5348645e-05 -343.61462 0 Loop time of 0.915396 on 1 procs for 846 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.611517471 -343.614619194 -343.614619194 Force two-norm initial, final = 0.939009 5.51411e-08 Force max component initial, final = 0.729585 3.57489e-08 Final line search alpha, max atom move = 1 3.57489e-08 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69169 | 0.69169 | 0.69169 | 0.0 | 75.56 Neigh | 0.058253 | 0.058253 | 0.058253 | 0.0 | 6.36 Comm | 0.057554 | 0.057554 | 0.057554 | 0.0 | 6.29 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.03 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.09 Other | | 0.1068 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 371411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371411 -343.68373 -343.68373 4.063388 401.84912 117.86716 -507.52612 -343.68373 0 371500 -343.68615 -343.68615 2.9409095 14.203352 -28.855344 23.47472 -343.68615 0 371600 -343.68621 -343.68621 0.2883635 1.3352663 0.015348888 -0.48552473 -343.68621 0 371700 -343.68621 -343.68621 0.045202617 -0.60659448 -0.076889578 0.81909191 -343.68621 0 371800 -343.68621 -343.68621 -0.00073647696 -0.0012392776 -0.00095224901 -1.7904294e-05 -343.68621 0 371900 -343.68621 -343.68621 -0.0019864714 -0.00057371182 -0.0031816068 -0.0022040956 -343.68621 0 371907 -343.68621 -343.68621 0.00048495014 0.0023906538 0.00087622126 -0.0018120247 -343.68621 0 Loop time of 0.653984 on 1 procs for 496 steps with 116 atoms 37.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.683732938 -343.686212961 -343.686212961 Force two-norm initial, final = 0.832943 3.87845e-06 Force max component initial, final = 0.628575 2.95953e-06 Final line search alpha, max atom move = 1 2.95953e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51712 | 0.51712 | 0.51712 | 0.0 | 79.07 Neigh | 0.069219 | 0.069219 | 0.069219 | 0.0 | 10.58 Comm | 0.03945 | 0.03945 | 0.03945 | 0.0 | 6.03 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.07 Other | | 0.02762 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 371907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371907 -343.73364 -343.73364 -22.102193 181.79204 190.66109 -438.75971 -343.73364 0 372000 -343.7356 -343.7356 18.906758 -8.736509 21.558628 43.898154 -343.7356 0 372100 -343.73564 -343.73564 -0.18761484 0.34594665 0.0032910941 -0.91208226 -343.73564 0 372200 -343.73564 -343.73564 -0.17207137 0.069170257 0.081026413 -0.66641078 -343.73564 0 372300 -343.73564 -343.73564 0.14483998 -0.45567727 0.66866147 0.22153575 -343.73564 0 372400 -343.73564 -343.73564 6.982314e-05 -0.001280254 0.001253666 0.00023605744 -343.73564 0 372500 -343.73564 -343.73564 -0.00032513592 0.00040062979 -0.0017322737 0.00035623617 -343.73564 0 372600 -343.73564 -343.73564 -6.0267097e-08 2.0211085e-06 6.1161325e-06 -8.3180423e-06 -343.73564 0 372700 -343.73564 -343.73564 -2.3094231e-08 -1.4955881e-08 -2.9757545e-08 -2.4569266e-08 -343.73564 0 372800 -343.73564 -343.73564 9.7773013e-09 4.57369e-09 1.3777206e-08 1.0981008e-08 -343.73564 0 372900 -343.73564 -343.73564 5.2297755e-09 3.276093e-09 6.3025922e-09 6.1106412e-09 -343.73564 0 372923 -343.73564 -343.73564 1.7047527e-09 -2.0001871e-09 -1.41061e-09 8.5250551e-09 -343.73564 0 Loop time of 0.958537 on 1 procs for 1016 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.733637755 -343.735640983 -343.735640983 Force two-norm initial, final = 0.650511 1.11713e-11 Force max component initial, final = 0.543416 1.05618e-11 Final line search alpha, max atom move = 1 1.05618e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7492 | 0.7492 | 0.7492 | 0.0 | 78.16 Neigh | 0.036568 | 0.036568 | 0.036568 | 0.0 | 3.82 Comm | 0.031494 | 0.031494 | 0.031494 | 0.0 | 3.29 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.10 Other | | 0.1401 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 372923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372923 -343.77435 -343.77435 -127.80441 -181.52707 225.2063 -427.09245 -343.77435 0 373000 -343.77633 -343.77633 -1.1979382 -2.9502903 -3.1889303 2.545406 -343.77633 0 373100 -343.77637 -343.77637 -0.92630009 -1.0982228 -0.47134241 -1.209335 -343.77637 0 373200 -343.77637 -343.77637 0.11501061 0.0011460741 0.52303427 -0.1791485 -343.77637 0 373300 -343.77637 -343.77637 -0.013783084 -0.071618279 -0.0070082354 0.037277262 -343.77637 0 373400 -343.77637 -343.77637 0.0038144089 0.0056638161 -0.0037194269 0.0094988375 -343.77637 0 373500 -343.77637 -343.77637 -0.0004637265 -0.00055510248 -0.00021184873 -0.00062422829 -343.77637 0 373590 -343.77637 -343.77637 -9.884633e-06 1.8841039e-06 -5.8011757e-05 2.6473754e-05 -343.77637 0 Loop time of 0.64353 on 1 procs for 667 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.774345928 -343.776369148 -343.776369148 Force two-norm initial, final = 0.654342 7.93593e-08 Force max component initial, final = 0.528943 7.18129e-08 Final line search alpha, max atom move = 1 7.18129e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5314 | 0.5314 | 0.5314 | 0.0 | 82.58 Neigh | 0.022297 | 0.022297 | 0.022297 | 0.0 | 3.46 Comm | 0.016348 | 0.016348 | 0.016348 | 0.0 | 2.54 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.10 Other | | 0.0727 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 373590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373590 -343.80847 -343.80847 -157.61421 -432.92266 237.86555 -277.78552 -343.80847 0 373600 -343.80935 -343.80935 -42.585572 11.511043 -12.356573 -126.91119 -343.80935 0 373700 -343.80964 -343.80964 -0.56570222 -0.58695461 -0.58815159 -0.52200046 -343.80964 0 373800 -343.80965 -343.80965 0.39658032 0.34399217 0.65060514 0.19514365 -343.80965 0 373900 -343.80965 -343.80965 -0.16005989 -0.43085431 -0.11882629 0.069500922 -343.80965 0 374000 -343.80965 -343.80965 -0.025701892 -0.052535983 -0.0052916385 -0.019278053 -343.80965 0 374100 -343.80965 -343.80965 -5.9908559e-06 3.0042479e-05 -4.8271393e-05 2.5634603e-07 -343.80965 0 374200 -343.80965 -343.80965 -1.1338251e-05 -9.2459724e-06 -2.8246268e-06 -2.1944153e-05 -343.80965 0 374271 -343.80965 -343.80965 3.6280175e-08 1.0051647e-07 -1.9244133e-07 2.0076538e-07 -343.80965 0 Loop time of 0.64739 on 1 procs for 681 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.808467042 -343.809650981 -343.809650981 Force two-norm initial, final = 0.709045 8.11188e-10 Force max component initial, final = 0.536081 2.48596e-10 Final line search alpha, max atom move = 1 2.48596e-10 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53103 | 0.53103 | 0.53103 | 0.0 | 82.03 Neigh | 0.042289 | 0.042289 | 0.042289 | 0.0 | 6.53 Comm | 0.014027 | 0.014027 | 0.014027 | 0.0 | 2.17 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.03 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.10 Other | | 0.05916 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 374271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374271 -343.82227 -343.82227 -70.087517 -506.35381 269.80381 26.287457 -343.82227 0 374300 -343.82291 -343.82291 -34.401384 -49.528869 -30.766201 -22.909081 -343.82291 0 374400 -343.82294 -343.82294 0.39911395 1.682052 -0.44121684 -0.043493276 -343.82294 0 374500 -343.82294 -343.82294 -0.1382703 0.65103835 -0.80180788 -0.26404136 -343.82294 0 374600 -343.82294 -343.82294 -0.0095718228 0.017749154 -0.0046178255 -0.041846797 -343.82294 0 374700 -343.82294 -343.82294 -0.010372175 -0.071934916 0.0087222134 0.032096177 -343.82294 0 374800 -343.82294 -343.82294 -0.014223162 -0.015555192 -0.018130355 -0.0089839381 -343.82294 0 374900 -343.82294 -343.82294 0.00012476689 0.00012414268 0.00012214538 0.0001280126 -343.82294 0 375000 -343.82294 -343.82294 2.1030974e-05 -6.0106493e-06 4.7098273e-05 2.2005297e-05 -343.82294 0 375072 -343.82294 -343.82294 -3.435758e-09 -2.8372759e-09 -4.0966509e-09 -3.3733472e-09 -343.82294 0 Loop time of 0.733989 on 1 procs for 801 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.822267298 -343.822944516 -343.822944516 Force two-norm initial, final = 0.715054 9.91489e-12 Force max component initial, final = 0.626911 5.06944e-12 Final line search alpha, max atom move = 1 5.06944e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57302 | 0.57302 | 0.57302 | 0.0 | 78.07 Neigh | 0.023348 | 0.023348 | 0.023348 | 0.0 | 3.18 Comm | 0.015883 | 0.015883 | 0.015883 | 0.0 | 2.16 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.03 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.12 Other | | 0.1207 | | | 16.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 375072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375072 -343.80806 -343.80806 89.187988 -387.30365 323.28894 331.57868 -343.80806 0 375100 -343.80953 -343.80953 -7.106169 0.03016264 -17.223215 -4.1254542 -343.80953 0 375200 -343.8096 -343.8096 6.4142475 -1.6094036 11.744249 9.1078968 -343.8096 0 375300 -343.80961 -343.80961 0.55880926 0.55997654 -0.50924761 1.6256988 -343.80961 0 375400 -343.80961 -343.80961 -0.86450441 -1.2460904 -0.1651232 -1.1822997 -343.80961 0 375500 -343.80961 -343.80961 0.066392987 0.10322627 0.11887101 -0.022918324 -343.80961 0 375600 -343.80961 -343.80961 0.029224837 0.0016317758 0.027727675 0.05831506 -343.80961 0 375611 -343.80961 -343.80961 -0.036255192 -0.023984058 -0.01493279 -0.069848727 -343.80961 0 Loop time of 0.524209 on 1 procs for 539 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.808063244 -343.809609162 -343.809609162 Force two-norm initial, final = 0.760056 0.000132382 Force max component initial, final = 0.47949 8.64645e-05 Final line search alpha, max atom move = 1 8.64645e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39302 | 0.39302 | 0.39302 | 0.0 | 74.97 Neigh | 0.050411 | 0.050411 | 0.050411 | 0.0 | 9.62 Comm | 0.011175 | 0.011175 | 0.011175 | 0.0 | 2.13 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.11 Other | | 0.06889 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 375611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375611 -343.77023 -343.77023 261.58571 -157.28566 378.36251 563.68029 -343.77023 0 375700 -343.77326 -343.77326 -36.133369 -60.263965 -30.506453 -17.629688 -343.77326 0 375800 -343.77335 -343.77335 -0.32038049 -0.45683103 -0.13475586 -0.36955459 -343.77335 0 375900 -343.77335 -343.77335 -0.40205769 -0.044176858 0.42628817 -1.5882844 -343.77335 0 376000 -343.77335 -343.77335 0.029758823 0.026091827 0.059795455 0.0033891874 -343.77335 0 376100 -343.77335 -343.77335 0.00014597407 0.00054819563 0.0012284194 -0.0013386928 -343.77335 0 376137 -343.77335 -343.77335 -0.00052941487 -0.00074818497 -0.0005041937 -0.00033586595 -343.77335 0 Loop time of 0.515718 on 1 procs for 526 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.770231649 -343.773350405 -343.773350405 Force two-norm initial, final = 0.887661 1.19854e-06 Force max component initial, final = 0.697911 9.26977e-07 Final line search alpha, max atom move = 1 9.26977e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38203 | 0.38203 | 0.38203 | 0.0 | 74.08 Neigh | 0.039843 | 0.039843 | 0.039843 | 0.0 | 7.73 Comm | 0.039973 | 0.039973 | 0.039973 | 0.0 | 7.75 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.04 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.10 Other | | 0.0532 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 376137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376137 -343.71808 -343.71808 174.90038 157.66687 -69.427811 436.46208 -343.71808 0 376200 -343.71964 -343.71964 -3.380463 -5.4028267 -0.35017396 -4.3883882 -343.71964 0 376300 -343.7197 -343.7197 0.65291497 2.4617113 0.46307017 -0.96603659 -343.7197 0 376400 -343.7197 -343.7197 0.32929121 0.055909021 0.10836135 0.82360327 -343.7197 0 376500 -343.7197 -343.7197 0.0025149753 -0.032674893 -0.0016443169 0.041864136 -343.7197 0 376536 -343.7197 -343.7197 -2.7857168e-05 0.00039170971 -0.00023472064 -0.00024056058 -343.7197 0 Loop time of 0.544184 on 1 procs for 399 steps with 116 atoms 35.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.718082249 -343.719698397 -343.719698397 Force two-norm initial, final = 0.600072 2.23888e-06 Force max component initial, final = 0.540533 5.78292e-07 Final line search alpha, max atom move = 1 5.78292e-07 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37445 | 0.37445 | 0.37445 | 0.0 | 68.81 Neigh | 0.092869 | 0.092869 | 0.092869 | 0.0 | 17.07 Comm | 0.0088501 | 0.0088501 | 0.0088501 | 0.0 | 1.63 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.06 Other | | 0.06756 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 376536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376536 -343.65818 -343.65818 248.79126 -71.57041 190.61818 627.32602 -343.65818 0 376600 -343.66143 -343.66143 -24.204061 -33.929954 -13.392474 -25.289754 -343.66143 0 376700 -343.66152 -343.66152 1.2764975 2.2572083 0.067516417 1.5047677 -343.66152 0 376800 -343.66152 -343.66152 0.58289578 -0.94654313 -0.18264963 2.8778801 -343.66152 0 376900 -343.66152 -343.66152 -0.057488013 -0.047714201 -0.060824415 -0.063925424 -343.66152 0 377000 -343.66152 -343.66152 -0.00018189579 -0.0051236841 2.4050533e-05 0.0045539462 -343.66152 0 377100 -343.66152 -343.66152 1.443969e-05 4.8221573e-05 -1.9668298e-06 -2.9356726e-06 -343.66152 0 377200 -343.66152 -343.66152 -4.1442187e-07 -4.9754755e-07 -1.3050851e-07 -6.1520957e-07 -343.66152 0 377300 -343.66152 -343.66152 2.0942597e-08 2.8024795e-08 1.3922789e-08 2.0880207e-08 -343.66152 0 377355 -343.66152 -343.66152 -6.9875766e-10 -9.4214716e-10 -9.5231193e-10 -2.0181388e-10 -343.66152 0 Loop time of 0.755511 on 1 procs for 819 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.65818036 -343.661520171 -343.661520171 Force two-norm initial, final = 0.846137 2.76961e-12 Force max component initial, final = 0.777028 1.17963e-12 Final line search alpha, max atom move = 1 1.17963e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50829 | 0.50829 | 0.50829 | 0.0 | 67.28 Neigh | 0.058494 | 0.058494 | 0.058494 | 0.0 | 7.74 Comm | 0.060626 | 0.060626 | 0.060626 | 0.0 | 8.02 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.10 Other | | 0.1271 | | | 16.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 377355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377355 -343.59035 -343.59035 106.8062 -186.88881 -6.644767 513.95218 -343.59035 0 377400 -343.5925 -343.5925 10.408419 -1.5108518 13.990323 18.745787 -343.5925 0 377500 -343.59261 -343.59261 -6.8890644 9.8984942 -20.712363 -9.8533245 -343.59261 0 377600 -343.59262 -343.59262 -0.6911097 0.20669744 -1.343042 -0.93698455 -343.59262 0 377700 -343.59262 -343.59262 0.52275556 0.18245157 0.99238517 0.39342995 -343.59262 0 377722 -343.59262 -343.59262 0.083719837 0.091928729 0.065251325 0.093979456 -343.59262 0 Loop time of 0.45679 on 1 procs for 367 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.590351748 -343.592618765 -343.592618765 Force two-norm initial, final = 0.70121 0.000242986 Force max component initial, final = 0.636749 0.000116409 Final line search alpha, max atom move = 1 0.000116409 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38653 | 0.38653 | 0.38653 | 0.0 | 84.62 Neigh | 0.02809 | 0.02809 | 0.02809 | 0.0 | 6.15 Comm | 0.0088193 | 0.0088193 | 0.0088193 | 0.0 | 1.93 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.07 Other | | 0.03295 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377722 -343.51896 -343.51896 -71.06458 -374.32315 -177.30036 338.42977 -343.51896 0 377800 -343.51997 -343.51997 13.083013 14.859274 -0.013934017 24.403698 -343.51997 0 377900 -343.52 -343.52 -0.068463232 -0.64336662 -0.11744861 0.55542553 -343.52 0 378000 -343.52 -343.52 -0.62928119 -0.65275312 -0.37125944 -0.863831 -343.52 0 378100 -343.52 -343.52 -0.10464149 -0.15253299 0.067457096 -0.22884859 -343.52 0 378200 -343.52 -343.52 -0.0017428522 -0.012527042 0.015518922 -0.008220437 -343.52 0 378211 -343.52 -343.52 0.024881641 0.047947244 0.016901747 0.0097959323 -343.52 0 Loop time of 0.62131 on 1 procs for 489 steps with 116 atoms 40.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.518958694 -343.52000453 -343.52000453 Force two-norm initial, final = 0.673211 6.42719e-05 Force max component initial, final = 0.463806 5.94223e-05 Final line search alpha, max atom move = 1 5.94223e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47146 | 0.47146 | 0.47146 | 0.0 | 75.88 Neigh | 0.063207 | 0.063207 | 0.063207 | 0.0 | 10.17 Comm | 0.018971 | 0.018971 | 0.018971 | 0.0 | 3.05 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.08 Other | | 0.06709 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 378211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378211 -343.45043 -343.45043 -140.33566 -432.96879 -227.90524 239.86705 -343.45043 0 378300 -343.45097 -343.45097 -4.3743256 -14.684481 -3.1594272 4.7209314 -343.45097 0 378400 -343.45097 -343.45097 0.21018078 0.35388022 0.96838205 -0.69171994 -343.45097 0 378500 -343.45097 -343.45097 0.04517379 0.0034624106 0.11694614 0.015112821 -343.45097 0 378600 -343.45097 -343.45097 0.35693179 0.217635 0.58848786 0.26467251 -343.45097 0 378700 -343.45097 -343.45097 -5.5857546e-06 0.0011011978 -0.000692206 -0.00042574906 -343.45097 0 378800 -343.45097 -343.45097 -9.5066624e-08 -4.1143458e-07 -5.914758e-07 7.1771051e-07 -343.45097 0 378807 -343.45097 -343.45097 8.3297897e-08 4.1522271e-06 -3.2711298e-06 -6.3120364e-07 -343.45097 0 Loop time of 0.585356 on 1 procs for 596 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.450430078 -343.45097002 -343.45097002 Force two-norm initial, final = 0.679912 7.06581e-09 Force max component initial, final = 0.536438 5.14541e-09 Final line search alpha, max atom move = 1 5.14541e-09 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.476 | 0.476 | 0.476 | 0.0 | 81.32 Neigh | 0.042151 | 0.042151 | 0.042151 | 0.0 | 7.20 Comm | 0.025211 | 0.025211 | 0.025211 | 0.0 | 4.31 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.10 Other | | 0.04127 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 378807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378807 -343.39053 -343.39053 -119.52792 -369.5326 -195.10909 206.05795 -343.39053 0 378900 -343.39092 -343.39092 4.2880827 4.9745017 3.6727126 4.217034 -343.39092 0 379000 -343.39092 -343.39092 1.2514097 1.1248934 0.78033094 1.8490049 -343.39092 0 379100 -343.39092 -343.39092 0.08689087 0.060499773 -0.034223467 0.2343963 -343.39092 0 379200 -343.39092 -343.39092 0.0029197489 0.0018757993 0.00070769985 0.0061757476 -343.39092 0 379300 -343.39092 -343.39092 -9.4705373e-07 -8.1064865e-05 5.3061793e-05 2.516191e-05 -343.39092 0 379304 -343.39092 -343.39092 -1.0602918e-07 -1.5013196e-05 1.2624276e-05 2.0708323e-06 -343.39092 0 Loop time of 0.480365 on 1 procs for 497 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.390531092 -343.390921568 -343.390921568 Force two-norm initial, final = 0.581302 2.56151e-08 Force max component initial, final = 0.457785 1.86014e-08 Final line search alpha, max atom move = 1 1.86014e-08 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41209 | 0.41209 | 0.41209 | 0.0 | 85.79 Neigh | 0.021726 | 0.021726 | 0.021726 | 0.0 | 4.52 Comm | 0.0087516 | 0.0087516 | 0.0087516 | 0.0 | 1.82 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.09 Other | | 0.03727 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 379304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379304 -343.34355 -343.34355 -79.252105 -266.72949 -147.20474 176.17792 -343.34355 0 379400 -343.34382 -343.34382 0.056356341 0.956871 -0.69824543 -0.089556544 -343.34382 0 379500 -343.34382 -343.34382 -0.17773744 0.46335703 -0.83180864 -0.16476072 -343.34382 0 379600 -343.34382 -343.34382 -0.057759034 0.029400398 -0.11928199 -0.083395505 -343.34382 0 379700 -343.34382 -343.34382 -0.13921238 -0.19544258 0.021974809 -0.24416938 -343.34382 0 379800 -343.34382 -343.34382 -0.0076701558 0.0083726854 -0.052257429 0.020874276 -343.34382 0 379900 -343.34382 -343.34382 0.029348018 0.034700373 0.010806371 0.04253731 -343.34382 0 380000 -343.34382 -343.34382 0.001789106 0.00093503702 0.011651572 -0.0072192914 -343.34382 0 380100 -343.34382 -343.34382 0.0022515246 0.002185731 0.0021423609 0.0024264819 -343.34382 0 380200 -343.34382 -343.34382 2.7630776e-06 -7.0691748e-06 2.806373e-05 -1.2705323e-05 -343.34382 0 380300 -343.34382 -343.34382 9.5690219e-09 4.8123795e-08 -3.6520027e-08 1.7103297e-08 -343.34382 0 380400 -343.34382 -343.34382 -7.9015712e-09 1.2665277e-08 1.970078e-09 -3.8340069e-08 -343.34382 0 380500 -343.34382 -343.34382 -1.7273375e-09 -2.5454607e-09 -5.7937209e-11 -2.5786148e-09 -343.34382 0 380503 -343.34382 -343.34382 -3.5147348e-09 -2.5891713e-09 -5.0505762e-09 -2.9044569e-09 -343.34382 0 Loop time of 1.13514 on 1 procs for 1199 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.343547481 -343.343819586 -343.343819586 Force two-norm initial, final = 0.439913 8.14814e-12 Force max component initial, final = 0.330397 6.25613e-12 Final line search alpha, max atom move = 1 6.25613e-12 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96749 | 0.96749 | 0.96749 | 0.0 | 85.23 Neigh | 0.016396 | 0.016396 | 0.016396 | 0.0 | 1.44 Comm | 0.020745 | 0.020745 | 0.020745 | 0.0 | 1.83 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.02 Modify | 0.0037653 | 0.0037653 | 0.0037653 | 0.0 | 0.33 Other | | 0.1265 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380503 -343.31369 -343.31369 -36.343793 -149.12177 -90.546928 130.63732 -343.31369 0 380600 -343.31384 -343.31384 2.9908755 2.9294666 2.3347385 3.7084214 -343.31384 0 380700 -343.31384 -343.31384 0.022215527 0.046098288 0.026859767 -0.0063114733 -343.31384 0 380800 -343.31384 -343.31384 -0.022492952 -0.011735911 -0.16442214 0.10867919 -343.31384 0 380900 -343.31384 -343.31384 -7.8784843e-05 0.0033346187 -0.004948348 0.0013773748 -343.31384 0 381000 -343.31384 -343.31384 1.2523144e-06 1.1652422e-06 1.0165404e-06 1.5751606e-06 -343.31384 0 381100 -343.31384 -343.31384 -1.0488867e-07 -4.7462953e-08 -1.8057643e-07 -8.6626636e-08 -343.31384 0 381199 -343.31384 -343.31384 3.6699136e-09 1.7822097e-08 4.7999883e-09 -1.1612344e-08 -343.31384 0 Loop time of 0.597111 on 1 procs for 696 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.313687064 -343.313838197 -343.313838197 Force two-norm initial, final = 0.273705 2.70706e-11 Force max component initial, final = 0.184705 2.20761e-11 Final line search alpha, max atom move = 1 2.20761e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42896 | 0.42896 | 0.42896 | 0.0 | 71.84 Neigh | 0.013173 | 0.013173 | 0.013173 | 0.0 | 2.21 Comm | 0.012442 | 0.012442 | 0.012442 | 0.0 | 2.08 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.10 Other | | 0.1418 | | | 23.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 51 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 : 381199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381199 -343.30394 -343.30394 -7.2844998 -42.461788 -29.248747 49.857036 -343.30394 0 381200 -343.30394 -343.30394 10.892308 7.9548422 8.6674024 16.054679 -343.30394 0 381300 -343.30399 -343.30399 -2.0038164 -2.9489884 0.39474424 -3.457205 -343.30399 0 381400 -343.30399 -343.30399 0.1474102 0.17540904 0.30830548 -0.041483921 -343.30399 0 381500 -343.30399 -343.30399 0.16544845 0.12485672 0.22036063 0.15112799 -343.30399 0 381600 -343.30399 -343.30399 0.0041161164 0.0044191069 0.011546218 -0.0036169752 -343.30399 0 381700 -343.30399 -343.30399 0.03180842 0.020851265 -0.0043590299 0.078933025 -343.30399 0 381800 -343.30399 -343.30399 0.0068716109 0.010941658 0.0050291531 0.0046440218 -343.30399 0 381900 -343.30399 -343.30399 0.00012448211 8.4736474e-06 0.00037000113 -5.0284384e-06 -343.30399 0 382000 -343.30399 -343.30399 -7.6672343e-07 -6.6410946e-07 -5.8050123e-07 -1.0555596e-06 -343.30399 0 382031 -343.30399 -343.30399 -2.8760844e-09 -5.5471872e-09 1.8627372e-09 -4.9438032e-09 -343.30399 0 Loop time of 0.740275 on 1 procs for 832 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.303940136 -343.303987613 -343.303987613 Force two-norm initial, final = 0.0925476 8.20367e-11 Force max component initial, final = 0.0617523 2.52126e-11 Final line search alpha, max atom move = 1 2.52126e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61462 | 0.61462 | 0.61462 | 0.0 | 83.03 Neigh | 0.0071795 | 0.0071795 | 0.0071795 | 0.0 | 0.97 Comm | 0.01463 | 0.01463 | 0.01463 | 0.0 | 1.98 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.10 Other | | 0.1029 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382031 -343.31511 -343.31511 8.6397016 47.775647 32.7168 -54.573342 -343.31511 0 382100 -343.31516 -343.31516 2.885721 3.0661573 2.1205783 3.4704273 -343.31516 0 382200 -343.31516 -343.31516 0.38827197 0.14328163 0.7832654 0.23826888 -343.31516 0 382300 -343.31516 -343.31516 0.29272737 0.29358284 0.13822801 0.44637126 -343.31516 0 382400 -343.31516 -343.31516 -0.32001029 -1.5158201 0.59721436 -0.041425096 -343.31516 0 382500 -343.31516 -343.31516 -0.017532542 -0.01703061 -0.010435384 -0.025131631 -343.31516 0 382505 -343.31516 -343.31516 0.081377653 0.11063451 0.16363287 -0.030134424 -343.31516 0 Loop time of 0.430164 on 1 procs for 474 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.315105731 -343.31515677 -343.31515677 Force two-norm initial, final = 0.102139 0.000251336 Force max component initial, final = 0.0675936 0.00020267 Final line search alpha, max atom move = 1 0.00020267 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30107 | 0.30107 | 0.30107 | 0.0 | 69.99 Neigh | 0.0040805 | 0.0040805 | 0.0040805 | 0.0 | 0.95 Comm | 0.02029 | 0.02029 | 0.02029 | 0.0 | 4.72 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.10 Other | | 0.1041 | | | 24.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 382505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382505 -343.34616 -343.34616 39.688638 153.30034 93.554806 -127.78924 -343.34616 0 382600 -343.3463 -343.3463 -2.8336958 2.159245 -6.100713 -4.5596194 -343.3463 0 382700 -343.34631 -343.34631 0.048517111 0.052701998 -0.072349351 0.16519869 -343.34631 0 382800 -343.34631 -343.34631 0.041961524 -0.11321186 0.12215639 0.11694004 -343.34631 0 382900 -343.34631 -343.34631 0.080700828 0.11346296 0.020715985 0.10792354 -343.34631 0 383000 -343.34631 -343.34631 -4.2695298e-05 -9.0892203e-05 0.00027469776 -0.00031189145 -343.34631 0 383100 -343.34631 -343.34631 2.2614111e-06 3.1269565e-05 1.0880378e-05 -3.5365709e-05 -343.34631 0 383200 -343.34631 -343.34631 -1.1446339e-08 4.0643167e-08 4.6375277e-09 -7.961971e-08 -343.34631 0 383300 -343.34631 -343.34631 -4.5918689e-09 -8.0953719e-09 -2.8942224e-09 -2.7860123e-09 -343.34631 0 383343 -343.34631 -343.34631 3.7167071e-09 2.1067126e-09 2.5669368e-09 6.476472e-09 -343.34631 0 Loop time of 0.816334 on 1 procs for 838 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.346156532 -343.346305781 -343.346305781 Force two-norm initial, final = 0.276707 1.08378e-11 Force max component initial, final = 0.189876 8.0228e-12 Final line search alpha, max atom move = 1 8.0228e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58846 | 0.58846 | 0.58846 | 0.0 | 72.09 Neigh | 0.058175 | 0.058175 | 0.058175 | 0.0 | 7.13 Comm | 0.026768 | 0.026768 | 0.026768 | 0.0 | 3.28 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.09 Other | | 0.142 | | | 17.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 383343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383343 -343.39404 -343.39404 85.021596 269.17392 150.28302 -164.39215 -343.39404 0 383400 -343.39429 -343.39429 -5.3145414 -10.725461 3.9568865 -9.1750501 -343.39429 0 383500 -343.39429 -343.39429 -0.062886052 0.17328742 -0.019663172 -0.34228241 -343.39429 0 383600 -343.39429 -343.39429 0.032819957 -0.013498818 0.075181099 0.036777592 -343.39429 0 383700 -343.39429 -343.39429 0.021855535 -0.0041219653 0.053690366 0.015998204 -343.39429 0 383800 -343.39429 -343.39429 -0.0050538542 -0.0037759615 -0.0054191032 -0.0059664979 -343.39429 0 383900 -343.39429 -343.39429 -0.00043592214 -0.00053745233 -0.00022262001 -0.00054769409 -343.39429 0 384000 -343.39429 -343.39429 -2.7849948e-06 -4.0895103e-06 -8.5669063e-06 4.3014322e-06 -343.39429 0 384100 -343.39429 -343.39429 1.1196577e-07 6.6800126e-08 1.5251214e-07 1.1658505e-07 -343.39429 0 384198 -343.39429 -343.39429 -6.8338368e-09 -5.0196013e-09 -9.9231749e-09 -5.5587342e-09 -343.39429 0 Loop time of 0.912792 on 1 procs for 855 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.394036444 -343.394291403 -343.394291403 Force two-norm initial, final = 0.4365 1.83312e-11 Force max component initial, final = 0.333405 1.22912e-11 Final line search alpha, max atom move = 1 1.22912e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78048 | 0.78048 | 0.78048 | 0.0 | 85.50 Neigh | 0.011086 | 0.011086 | 0.011086 | 0.0 | 1.21 Comm | 0.028038 | 0.028038 | 0.028038 | 0.0 | 3.07 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.08 Other | | 0.0922 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 384198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384198 -343.45454 -343.45454 128.86368 369.78616 198.87547 -182.07057 -343.45454 0 384200 -343.45464 -343.45464 -40.276201 -42.240235 -58.991285 -19.597083 -343.45464 0 384300 -343.45488 -343.45488 -0.27550187 0.15595614 -1.1051742 0.12271247 -343.45488 0 384400 -343.45488 -343.45488 0.18751612 -0.58829061 0.33356901 0.81726997 -343.45488 0 384500 -343.45488 -343.45488 -0.09433935 -0.20014033 0.4366969 -0.51957462 -343.45488 0 384600 -343.45488 -343.45488 0.0037195737 0.027331818 -0.011648612 -0.0045244854 -343.45488 0 384688 -343.45488 -343.45488 0.0010759703 0.0014291289 0.0003924029 0.0014063792 -343.45488 0 Loop time of 0.508752 on 1 procs for 490 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.454538474 -343.45488435 -343.45488435 Force two-norm initial, final = 0.570543 5.48196e-06 Force max component initial, final = 0.458059 1.77004e-06 Final line search alpha, max atom move = 1 1.77004e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40012 | 0.40012 | 0.40012 | 0.0 | 78.65 Neigh | 0.0098236 | 0.0098236 | 0.0098236 | 0.0 | 1.93 Comm | 0.047418 | 0.047418 | 0.047418 | 0.0 | 9.32 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.09 Other | | 0.05076 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 384688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384688 -343.52361 -343.52361 146.4649 422.56437 227.90915 -211.07883 -343.52361 0 384700 -343.52403 -343.52403 -13.036548 -46.812968 32.136023 -24.432698 -343.52403 0 384800 -343.52408 -343.52408 0.18421248 0.89979881 0.46764503 -0.8148064 -343.52408 0 384900 -343.52408 -343.52408 -0.15157989 -0.094880008 0.18330249 -0.54316215 -343.52408 0 385000 -343.52408 -343.52408 -0.043544604 0.0030155346 -0.08375471 -0.049894637 -343.52408 0 385100 -343.52408 -343.52408 -0.0094783993 -0.0012922 0.018914996 -0.046057994 -343.52408 0 385200 -343.52408 -343.52408 0.015227223 0.015114655 0.013123873 0.017443142 -343.52408 0 385300 -343.52408 -343.52408 -5.9527177e-05 -0.0047394149 0.00013888584 0.0044219475 -343.52408 0 385400 -343.52408 -343.52408 6.0345026e-05 -7.9992691e-05 -0.0002111935 0.00047222127 -343.52408 0 385500 -343.52408 -343.52408 1.5858115e-07 7.8187169e-06 -6.2780253e-06 -1.0649482e-06 -343.52408 0 385600 -343.52408 -343.52408 1.4622635e-09 9.3108085e-10 3.1147736e-09 3.4093615e-10 -343.52408 0 385698 -343.52408 -343.52408 -5.3173525e-10 -2.4225855e-10 -2.156772e-09 8.0382483e-10 -343.52408 0 Loop time of 0.967054 on 1 procs for 1010 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.523608613 -343.524081788 -343.524081788 Force two-norm initial, final = 0.654024 3.03535e-12 Force max component initial, final = 0.523495 2.67207e-12 Final line search alpha, max atom move = 1 2.67207e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74093 | 0.74093 | 0.74093 | 0.0 | 76.62 Neigh | 0.029253 | 0.029253 | 0.029253 | 0.0 | 3.02 Comm | 0.085227 | 0.085227 | 0.085227 | 0.0 | 8.81 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.016067 | 0.016067 | 0.016067 | 0.0 | 1.66 Other | | 0.09536 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 385698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385698 -343.59526 -343.59526 70.094936 341.89385 174.08363 -305.69267 -343.59526 0 385700 -343.5954 -343.5954 1.6503618 -2.7619245 -23.196971 30.909981 -343.5954 0 385800 -343.59617 -343.59617 5.0916345 18.089983 -0.79108852 -2.0239912 -343.59617 0 385900 -343.59618 -343.59618 -0.38649421 -0.26189907 -0.089134917 -0.80844866 -343.59618 0 386000 -343.59618 -343.59618 0.13309693 -0.17165242 -0.14293349 0.71387671 -343.59618 0 386100 -343.59618 -343.59618 0.10492031 0.12448971 0.0015627699 0.18870845 -343.59618 0 386200 -343.59618 -343.59618 -0.16233439 -0.1840766 -0.2034466 -0.099479975 -343.59618 0 386300 -343.59618 -343.59618 -0.023050558 -0.046078261 0.034478408 -0.057551822 -343.59618 0 386400 -343.59618 -343.59618 0.010411419 0.0015879853 0.016982548 0.012663725 -343.59618 0 386500 -343.59618 -343.59618 -5.6227305e-05 2.4940717e-05 -9.5906608e-05 -9.7716023e-05 -343.59618 0 386600 -343.59618 -343.59618 -2.073967e-06 -2.7053413e-06 -5.6275379e-06 2.1109781e-06 -343.59618 0 386700 -343.59618 -343.59618 7.5310008e-09 -2.8588189e-09 1.2013353e-08 1.3438468e-08 -343.59618 0 386750 -343.59618 -343.59618 8.0612321e-10 5.1318386e-09 -9.3094263e-09 6.5959572e-09 -343.59618 0 Loop time of 0.985497 on 1 procs for 1052 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.595258597 -343.596184942 -343.596184942 Force two-norm initial, final = 0.617772 1.90296e-11 Force max component initial, final = 0.423613 1.15347e-11 Final line search alpha, max atom move = 1 1.15347e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79768 | 0.79768 | 0.79768 | 0.0 | 80.94 Neigh | 0.069299 | 0.069299 | 0.069299 | 0.0 | 7.03 Comm | 0.034468 | 0.034468 | 0.034468 | 0.0 | 3.50 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.03 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.10 Other | | 0.08282 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 386750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386750 -343.66165 -343.66165 -106.61685 139.41414 5.2728923 -464.53759 -343.66165 0 386800 -343.66354 -343.66354 -3.8544956 -4.4966977 -2.3781004 -4.6886887 -343.66354 0 386900 -343.66361 -343.66361 0.29603305 0.42535492 0.38486099 0.077883243 -343.66361 0 387000 -343.66361 -343.66361 0.10403633 0.2313955 -0.17059482 0.25130832 -343.66361 0 387100 -343.66361 -343.66361 0.24904917 0.010375779 0.75746343 -0.020691713 -343.66361 0 387200 -343.66361 -343.66361 -0.29153354 -0.32842749 -0.34920051 -0.19697263 -343.66361 0 387300 -343.66361 -343.66361 -0.00061301305 -0.0013907564 -0.0020061849 0.0015579021 -343.66361 0 387400 -343.66361 -343.66361 -1.3998375e-05 5.0724245e-06 1.7655766e-05 -6.4723314e-05 -343.66361 0 387410 -343.66361 -343.66361 -8.3705332e-05 -0.00058865234 0.0001609216 0.00017661474 -343.66361 0 Loop time of 0.615663 on 1 procs for 660 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.661645202 -343.663612342 -343.663612342 Force two-norm initial, final = 0.622964 8.0309e-07 Force max component initial, final = 0.57561 7.29189e-07 Final line search alpha, max atom move = 1 7.29189e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47667 | 0.47667 | 0.47667 | 0.0 | 77.42 Neigh | 0.014841 | 0.014841 | 0.014841 | 0.0 | 2.41 Comm | 0.07446 | 0.07446 | 0.07446 | 0.0 | 12.09 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.03 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.10 Other | | 0.04894 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 387410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387410 -343.71668 -343.71668 -224.52596 50.505557 -171.49608 -552.58737 -343.71668 0 387500 -343.71941 -343.71941 -9.3450902 -23.507525 -24.023019 19.495273 -343.71941 0 387600 -343.71943 -343.71943 0.10772386 0.12646718 0.072750668 0.12395374 -343.71943 0 387700 -343.71944 -343.71944 -0.22286641 -0.21941527 -0.07188923 -0.37729473 -343.71944 0 387800 -343.71944 -343.71944 0.014912835 0.021422892 0.23762123 -0.21430562 -343.71944 0 387900 -343.71944 -343.71944 0.010905257 0.010552981 0.0060125329 0.016150257 -343.71944 0 388000 -343.71944 -343.71944 6.3989069e-05 7.3523752e-06 8.402963e-05 0.0001005852 -343.71944 0 388100 -343.71944 -343.71944 -3.5928702e-06 -3.4833499e-05 5.600102e-06 1.8454787e-05 -343.71944 0 388200 -343.71944 -343.71944 -1.8916959e-09 1.6132621e-08 1.3704108e-08 -3.5511817e-08 -343.71944 0 388263 -343.71944 -343.71944 -5.4847034e-10 3.2489841e-10 -1.9230092e-09 -4.7300242e-11 -343.71944 0 Loop time of 1.04112 on 1 procs for 853 steps with 116 atoms 37.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.716677623 -343.719435237 -343.719435237 Force two-norm initial, final = 0.744313 4.09562e-12 Force max component initial, final = 0.68465 2.38255e-12 Final line search alpha, max atom move = 1 2.38255e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78868 | 0.78868 | 0.78868 | 0.0 | 75.75 Neigh | 0.051476 | 0.051476 | 0.051476 | 0.0 | 4.94 Comm | 0.016396 | 0.016396 | 0.016396 | 0.0 | 1.57 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.08 Other | | 0.1835 | | | 17.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 388263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388263 -343.75598 -343.75598 -200.35013 165.38928 -262.07533 -504.36433 -343.75598 0 388300 -343.75836 -343.75836 -55.256563 -66.914565 -9.5523346 -89.30279 -343.75836 0 388400 -343.75848 -343.75848 -14.283236 -11.678772 -5.5702873 -25.600649 -343.75848 0 388500 -343.75849 -343.75849 0.46709549 0.38192255 1.0361992 -0.016835303 -343.75849 0 388600 -343.75849 -343.75849 0.32783948 -0.20292701 0.38009564 0.80634981 -343.75849 0 388700 -343.75849 -343.75849 -0.051967108 -0.14285696 -0.012050009 -0.00099434969 -343.75849 0 388800 -343.75849 -343.75849 -0.12443428 -0.22835855 -0.038811676 -0.1061326 -343.75849 0 388900 -343.75849 -343.75849 -0.10859322 -0.14330934 -0.090626576 -0.091843745 -343.75849 0 389000 -343.75849 -343.75849 -0.015164067 0.022441129 -0.035640425 -0.032292905 -343.75849 0 389100 -343.75849 -343.75849 -0.0072765864 -0.0089007097 -0.0064489608 -0.0064800887 -343.75849 0 389200 -343.75849 -343.75849 -0.00016257347 8.3360568e-05 -2.1405765e-05 -0.00054967522 -343.75849 0 389300 -343.75849 -343.75849 -0.00010460329 0.00017899205 -0.00030848055 -0.00018432136 -343.75849 0 389400 -343.75849 -343.75849 4.939134e-07 5.4842769e-07 4.8145579e-07 4.5185671e-07 -343.75849 0 389493 -343.75849 -343.75849 1.1457979e-08 -3.353055e-09 1.3823656e-08 2.3903337e-08 -343.75849 0 Loop time of 1.39502 on 1 procs for 1230 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.755982887 -343.758486332 -343.758486332 Force two-norm initial, final = 0.75357 3.49371e-11 Force max component initial, final = 0.624769 2.96107e-11 Final line search alpha, max atom move = 1 2.96107e-11 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0624 | 1.0624 | 1.0624 | 0.0 | 76.16 Neigh | 0.051092 | 0.051092 | 0.051092 | 0.0 | 3.66 Comm | 0.070413 | 0.070413 | 0.070413 | 0.0 | 5.05 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.02 Modify | 0.013547 | 0.013547 | 0.013547 | 0.0 | 0.97 Other | | 0.1973 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389493 -343.77437 -343.77437 -70.886647 391.2762 -259.08096 -344.85518 -343.77437 0 389500 -343.77533 -343.77533 -432.14131 -406.73261 -597.09585 -292.59549 -343.77533 0 389600 -343.77581 -343.77581 -3.6478637 3.8647115 -6.3979881 -8.4103143 -343.77581 0 389700 -343.77583 -343.77583 -0.43185105 -0.63112811 -0.58138438 -0.083040671 -343.77583 0 389800 -343.77583 -343.77583 -0.44849455 0.22346694 -0.51875273 -1.0501979 -343.77583 0 389900 -343.77583 -343.77583 0.19557311 0.1108082 0.32385934 0.15205181 -343.77583 0 390000 -343.77583 -343.77583 0.035516774 0.02506603 0.047033903 0.034450389 -343.77583 0 390100 -343.77583 -343.77583 0.086233386 0.069055247 0.081327083 0.10831783 -343.77583 0 390200 -343.77583 -343.77583 0.014242838 -0.079666935 0.097584934 0.024810516 -343.77583 0 390300 -343.77583 -343.77583 -4.5908117e-05 -0.00099576647 0.00076390829 9.4133834e-05 -343.77583 0 390400 -343.77583 -343.77583 -9.0648013e-07 -5.3925886e-06 2.6872266e-06 -1.4078457e-08 -343.77583 0 390500 -343.77583 -343.77583 -7.267596e-08 -3.179126e-07 -3.6048047e-07 4.6036518e-07 -343.77583 0 390600 -343.77583 -343.77583 -1.3492545e-09 3.0272978e-09 1.2074959e-09 -8.2825572e-09 -343.77583 0 390700 -343.77583 -343.77583 -7.4990127e-09 -4.4461239e-09 -6.9987895e-09 -1.1052125e-08 -343.77583 0 390800 -343.77583 -343.77583 -4.2156758e-10 -1.1636532e-09 7.7705966e-09 -7.8716462e-09 -343.77583 0 390852 -343.77583 -343.77583 4.7133515e-09 4.8221904e-09 4.4203724e-09 4.8974918e-09 -343.77583 0 Loop time of 1.46626 on 1 procs for 1359 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.77436654 -343.775832445 -343.775832445 Force two-norm initial, final = 0.731338 1.03716e-11 Force max component initial, final = 0.484584 6.06621e-12 Final line search alpha, max atom move = 1 6.06621e-12 Iterations, force evaluations = 1359 2718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1654 | 1.1654 | 1.1654 | 0.0 | 79.48 Neigh | 0.051189 | 0.051189 | 0.051189 | 0.0 | 3.49 Comm | 0.062013 | 0.062013 | 0.062013 | 0.0 | 4.23 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.03 Modify | 0.0014057 | 0.0014057 | 0.0014057 | 0.0 | 0.10 Other | | 0.1859 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 390852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390852 -343.76932 -343.76932 27.699272 451.6186 -210.47314 -158.04765 -343.76932 0 390900 -343.76983 -343.76983 -12.586071 -12.326959 -11.680825 -13.750428 -343.76983 0 391000 -343.76984 -343.76984 0.19933959 1.1082027 -3.3793203 2.8691364 -343.76984 0 391100 -343.76985 -343.76985 -0.024055097 0.20687024 -0.49628296 0.21724742 -343.76985 0 391200 -343.76985 -343.76985 -0.019057991 -0.035566902 -0.034303895 0.012696823 -343.76985 0 391300 -343.76985 -343.76985 0.00023864592 0.00063337878 -0.0002694469 0.00035200589 -343.76985 0 391400 -343.76985 -343.76985 -6.4265599e-06 -4.2091707e-06 -6.7122319e-06 -8.3582771e-06 -343.76985 0 391500 -343.76985 -343.76985 1.7434054e-07 2.9627577e-07 2.0782149e-07 1.892436e-08 -343.76985 0 391600 -343.76985 -343.76985 1.0603788e-08 2.0273956e-08 1.1452901e-08 8.4507415e-11 -343.76985 0 391668 -343.76985 -343.76985 -1.6604543e-09 -2.5496559e-10 -2.5110503e-09 -2.2153472e-09 -343.76985 0 Loop time of 0.902644 on 1 procs for 816 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.769321014 -343.76984543 -343.76984543 Force two-norm initial, final = 0.649906 4.68828e-12 Force max component initial, final = 0.559268 3.11082e-12 Final line search alpha, max atom move = 1 3.11082e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69207 | 0.69207 | 0.69207 | 0.0 | 76.67 Neigh | 0.065734 | 0.065734 | 0.065734 | 0.0 | 7.28 Comm | 0.025037 | 0.025037 | 0.025037 | 0.0 | 2.77 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.09 Other | | 0.1188 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 391668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391668 -343.74824 -343.74824 81.002151 328.1406 -166.17949 81.045346 -343.74824 0 391700 -343.74874 -343.74874 -10.14571 -8.67069 -12.889952 -8.8764885 -343.74874 0 391800 -343.74876 -343.74876 0.47846921 2.4835227 -2.4455326 1.3974176 -343.74876 0 391900 -343.74877 -343.74877 0.17773794 0.84400854 -0.88867139 0.57787668 -343.74877 0 392000 -343.74877 -343.74877 0.3465262 0.44498886 0.25858979 0.33599993 -343.74877 0 392100 -343.74877 -343.74877 -0.049963283 -0.080362586 0.092505593 -0.16203286 -343.74877 0 392200 -343.74877 -343.74877 -0.013391024 -0.023855931 -0.0083028778 -0.0080142629 -343.74877 0 392300 -343.74877 -343.74877 -0.0020383796 0.00092599507 -0.0067333667 -0.00030776717 -343.74877 0 392400 -343.74877 -343.74877 6.4373804e-07 2.8888706e-05 0.00027871304 -0.00030567053 -343.74877 0 392500 -343.74877 -343.74877 -3.2633232e-09 1.0246801e-08 -1.0753707e-08 -9.2830634e-09 -343.74877 0 392512 -343.74877 -343.74877 -8.8339967e-09 8.8094142e-09 -5.4586801e-08 1.9275397e-08 -343.74877 0 Loop time of 1.06716 on 1 procs for 844 steps with 116 atoms 40.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.748244804 -343.748771834 -343.748771834 Force two-norm initial, final = 0.471799 7.39614e-11 Force max component initial, final = 0.406363 6.76244e-11 Final line search alpha, max atom move = 1 6.76244e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.789 | 0.789 | 0.789 | 0.0 | 73.93 Neigh | 0.094648 | 0.094648 | 0.094648 | 0.0 | 8.87 Comm | 0.01825 | 0.01825 | 0.01825 | 0.0 | 1.71 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.09 Other | | 0.1641 | | | 15.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 392512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392512 -343.72317 -343.72317 84.665997 115.65571 -145.54097 283.88325 -343.72317 0 392600 -343.72423 -343.72423 -5.7904489 -5.4931725 -5.4460423 -6.4321318 -343.72423 0 392700 -343.72425 -343.72425 -3.5425769 -3.1338436 -3.7919228 -3.7019642 -343.72425 0 392800 -343.72425 -343.72425 -0.36670616 -0.96163363 0.31498984 -0.45347468 -343.72425 0 392900 -343.72425 -343.72425 -0.0011988192 0.00045264488 0.0080170449 -0.012066147 -343.72425 0 393000 -343.72425 -343.72425 -0.00098903966 -0.0021772528 -0.0011356777 0.00034581154 -343.72425 0 393100 -343.72425 -343.72425 -9.5643456e-06 -4.4896796e-06 -3.7093352e-06 -2.0494022e-05 -343.72425 0 393141 -343.72425 -343.72425 3.6059103e-06 4.4821636e-06 -8.989487e-06 1.5325054e-05 -343.72425 0 Loop time of 0.791715 on 1 procs for 629 steps with 116 atoms 37.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.72316949 -343.724249654 -343.724249654 Force two-norm initial, final = 0.43668 2.27783e-08 Force max component initial, final = 0.351589 1.89789e-08 Final line search alpha, max atom move = 1 1.89789e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57309 | 0.57309 | 0.57309 | 0.0 | 72.39 Neigh | 0.065837 | 0.065837 | 0.065837 | 0.0 | 8.32 Comm | 0.048395 | 0.048395 | 0.048395 | 0.0 | 6.11 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.07 Other | | 0.1037 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 393141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393141 -343.69003 -343.69003 1.2652826 -194.16172 -149.67013 347.62771 -343.69003 0 393200 -343.69131 -343.69131 -16.01987 -6.9065486 -2.1841052 -38.968955 -343.69131 0 393300 -343.69135 -343.69135 -0.64401412 -0.042245901 -0.20099601 -1.6888004 -343.69135 0 393400 -343.69135 -343.69135 -0.50996256 -1.5428176 -0.85581593 0.8687459 -343.69135 0 393500 -343.69135 -343.69135 -0.014022774 -0.01161686 -0.013996787 -0.016454675 -343.69135 0 393600 -343.69135 -343.69135 -0.0046754009 0.0046353162 -0.017374042 -0.0012874769 -343.69135 0 393700 -343.69135 -343.69135 -1.2418619e-06 -0.0002062709 0.00014068297 6.1862343e-05 -343.69135 0 393800 -343.69135 -343.69135 4.3347091e-06 1.3290474e-05 -6.0324124e-06 5.7460655e-06 -343.69135 0 393900 -343.69135 -343.69135 -2.6169211e-09 -3.9024408e-09 2.9276834e-09 -6.8760059e-09 -343.69135 0 394000 -343.69135 -343.69135 3.5667055e-10 4.5396547e-09 4.9508038e-09 -8.4204468e-09 -343.69135 0 394039 -343.69135 -343.69135 1.6308516e-09 -1.496052e-09 -2.6032082e-09 8.9918151e-09 -343.69135 0 Loop time of 0.958339 on 1 procs for 898 steps with 116 atoms 42.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.690026481 -343.69134618 -343.69134618 Force two-norm initial, final = 0.54422 1.20767e-11 Force max component initial, final = 0.430577 1.11344e-11 Final line search alpha, max atom move = 1 1.11344e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77632 | 0.77632 | 0.77632 | 0.0 | 81.01 Neigh | 0.031652 | 0.031652 | 0.031652 | 0.0 | 3.30 Comm | 0.049284 | 0.049284 | 0.049284 | 0.0 | 5.14 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.09 Other | | 0.1001 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 394039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394039 -343.63276 -343.63276 -31.640205 -402.39904 -126.54619 434.02462 -343.63276 0 394100 -343.63459 -343.63459 9.1675572 9.199271 16.499756 1.8036442 -343.63459 0 394200 -343.63464 -343.63464 -7.7214979 1.722631 -19.454208 -5.4329162 -343.63464 0 394300 -343.63464 -343.63464 -0.9909495 -0.67476256 -0.30846671 -1.9896192 -343.63464 0 394400 -343.63464 -343.63464 0.14352794 0.22237473 0.18178715 0.026421929 -343.63464 0 394500 -343.63464 -343.63464 -0.0099781101 0.19879703 -0.16637215 -0.06235921 -343.63464 0 394600 -343.63464 -343.63464 0.037043444 0.070953547 0.01325843 0.026918353 -343.63464 0 394700 -343.63464 -343.63464 0.014596297 -0.01364492 0.027734574 0.029699235 -343.63464 0 394800 -343.63464 -343.63464 0.0018131996 0.0021534802 0.0015892528 0.0016968657 -343.63464 0 394852 -343.63464 -343.63464 9.9101133e-05 -6.3781269e-05 0.00020885229 0.00015223238 -343.63464 0 Loop time of 0.872677 on 1 procs for 813 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.63276499 -343.634640121 -343.634640121 Force two-norm initial, final = 0.76789 3.85801e-07 Force max component initial, final = 0.537583 2.58658e-07 Final line search alpha, max atom move = 1 2.58658e-07 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66637 | 0.66637 | 0.66637 | 0.0 | 76.36 Neigh | 0.034642 | 0.034642 | 0.034642 | 0.0 | 3.97 Comm | 0.035687 | 0.035687 | 0.035687 | 0.0 | 4.09 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.012945 | 0.012945 | 0.012945 | 0.0 | 1.48 Other | | 0.1229 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 394852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394852 -343.54794 -343.54794 15.289449 -415.52703 -104.50599 565.90136 -343.54794 0 394900 -343.55058 -343.55058 -5.7486773 -17.688958 -16.620096 17.063022 -343.55058 0 395000 -343.55069 -343.55069 1.4013104 -0.10261613 1.412136 2.8944114 -343.55069 0 395100 -343.5507 -343.5507 -1.0399694 -1.2025227 -0.30230766 -1.6150778 -343.5507 0 395200 -343.5507 -343.5507 0.016999387 0.034456526 -0.016705022 0.033246656 -343.5507 0 395258 -343.5507 -343.5507 -0.0045291398 -0.0049236276 -0.003605844 -0.0050579477 -343.5507 0 Loop time of 0.501896 on 1 procs for 406 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.547937298 -343.550696186 -343.550696186 Force two-norm initial, final = 0.902283 1.11866e-05 Force max component initial, final = 0.700884 6.26191e-06 Final line search alpha, max atom move = 1 6.26191e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37614 | 0.37614 | 0.37614 | 0.0 | 74.94 Neigh | 0.066541 | 0.066541 | 0.066541 | 0.0 | 13.26 Comm | 0.0097213 | 0.0097213 | 0.0097213 | 0.0 | 1.94 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.08 Other | | 0.049 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 395258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395258 -343.44781 -343.44781 10.881187 -440.39956 -131.43497 604.4781 -343.44781 0 395300 -343.45064 -343.45064 -10.463911 -46.433916 64.72199 -49.679805 -343.45064 0 395400 -343.45078 -343.45078 -0.28666919 -0.4554396 -0.51019634 0.10562837 -343.45078 0 395500 -343.45078 -343.45078 1.8155404 0.43568344 3.2066445 1.8042932 -343.45078 0 395600 -343.45078 -343.45078 0.032066511 0.024424505 0.20279075 -0.13101573 -343.45078 0 395700 -343.45078 -343.45078 0.0059783985 0.026959679 -0.023827093 0.01480261 -343.45078 0 395800 -343.45078 -343.45078 -0.011459182 -0.0036436822 -0.024287464 -0.0064464008 -343.45078 0 395900 -343.45078 -343.45078 -0.00016162093 -0.00016422928 -0.00029677111 -2.3862393e-05 -343.45078 0 396000 -343.45078 -343.45078 -7.0571445e-06 -3.9915038e-06 -9.3135383e-06 -7.8663913e-06 -343.45078 0 396100 -343.45078 -343.45078 -4.6335785e-09 -5.9948864e-09 -1.1697623e-08 3.791774e-09 -343.45078 0 396200 -343.45078 -343.45078 1.1366367e-09 4.3451029e-09 -2.3151577e-09 1.3799648e-09 -343.45078 0 396239 -343.45078 -343.45078 -1.9405955e-09 -2.4674725e-09 -1.2822081e-09 -2.0721058e-09 -343.45078 0 Loop time of 0.880844 on 1 procs for 981 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.447811547 -343.45077772 -343.45077772 Force two-norm initial, final = 0.963469 5.32566e-12 Force max component initial, final = 0.748657 3.05737e-12 Final line search alpha, max atom move = 1 3.05737e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68174 | 0.68174 | 0.68174 | 0.0 | 77.40 Neigh | 0.017181 | 0.017181 | 0.017181 | 0.0 | 1.95 Comm | 0.050703 | 0.050703 | 0.050703 | 0.0 | 5.76 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.03 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.11 Other | | 0.13 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 396239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396239 -343.34671 -343.34671 -17.521375 -471.87388 -159.5524 578.86216 -343.34671 0 396300 -343.34929 -343.34929 -14.477127 5.1227418 -26.678385 -21.87574 -343.34929 0 396400 -343.34934 -343.34934 -0.68220575 -0.883144 -0.47630993 -0.68716332 -343.34934 0 396500 -343.34934 -343.34934 -0.13080297 -0.47373128 -0.12794888 0.20927125 -343.34934 0 396600 -343.34934 -343.34934 -0.027614913 0.15553798 -0.29134555 0.052962825 -343.34934 0 396700 -343.34934 -343.34934 0.00072590862 0.010306964 -0.0068822868 -0.0012469511 -343.34934 0 396800 -343.34934 -343.34934 0.00041599561 0.0001555003 0.00075478725 0.00033769929 -343.34934 0 396900 -343.34934 -343.34934 4.0739896e-06 4.3886677e-06 3.2219817e-06 4.6113193e-06 -343.34934 0 397000 -343.34934 -343.34934 -6.7448994e-09 -8.2544738e-09 -7.0612849e-09 -4.9189394e-09 -343.34934 0 397038 -343.34934 -343.34934 -3.6063622e-09 -3.6451877e-09 -3.049497e-09 -4.1244019e-09 -343.34934 0 Loop time of 0.78027 on 1 procs for 799 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.346708818 -343.349337291 -343.349337291 Force two-norm initial, final = 0.965756 1.00577e-11 Force max component initial, final = 0.716941 5.10619e-12 Final line search alpha, max atom move = 1 5.10619e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61308 | 0.61308 | 0.61308 | 0.0 | 78.57 Neigh | 0.015354 | 0.015354 | 0.015354 | 0.0 | 1.97 Comm | 0.015435 | 0.015435 | 0.015435 | 0.0 | 1.98 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.11 Other | | 0.1354 | | | 17.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 397038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397038 -343.25319 -343.25319 -1.0211551 -423.4977 -141.81376 562.248 -343.25319 0 397100 -343.25548 -343.25548 -7.6039662 -11.244433 -5.9274649 -5.6400009 -343.25548 0 397200 -343.25555 -343.25555 1.7262743 1.126727 2.7875909 1.2645049 -343.25555 0 397300 -343.25555 -343.25555 0.0052101829 0.022391965 0.036333748 -0.043095164 -343.25555 0 397400 -343.25555 -343.25555 -0.0082249197 -0.010600012 -0.0049244733 -0.0091502733 -343.25555 0 397500 -343.25555 -343.25555 -0.023454295 -0.049439858 -0.044269433 0.023346405 -343.25555 0 397600 -343.25555 -343.25555 -0.012236195 -0.023697682 -0.023436406 0.010425505 -343.25555 0 397700 -343.25555 -343.25555 -0.011868708 -0.01711536 -0.011411619 -0.0070791443 -343.25555 0 397800 -343.25555 -343.25555 0.00066009859 0.0021305143 0.0067376399 -0.0068878584 -343.25555 0 397900 -343.25555 -343.25555 2.2457181e-06 1.0148364e-07 9.3347558e-07 5.702195e-06 -343.25555 0 398000 -343.25555 -343.25555 2.7759575e-07 1.769727e-07 6.0835809e-07 4.7456456e-08 -343.25555 0 398027 -343.25555 -343.25555 3.9555796e-09 1.2976714e-09 -2.3145047e-10 1.0800518e-08 -343.25555 0 Loop time of 0.957916 on 1 procs for 989 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.253193951 -343.255551194 -343.255551194 Force two-norm initial, final = 0.908778 3.52551e-11 Force max component initial, final = 0.696368 1.33723e-11 Final line search alpha, max atom move = 1 1.33723e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74759 | 0.74759 | 0.74759 | 0.0 | 78.04 Neigh | 0.05231 | 0.05231 | 0.05231 | 0.0 | 5.46 Comm | 0.031019 | 0.031019 | 0.031019 | 0.0 | 3.24 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.10 Other | | 0.1259 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398027 -343.17109 -343.17109 42.862985 -326.19464 -93.093261 547.87686 -343.17109 0 398100 -343.17322 -343.17322 -2.2205398 -2.7871326 -2.9136217 -0.96086491 -343.17322 0 398200 -343.17326 -343.17326 3.4343342 6.2917343 3.8180685 0.19319967 -343.17326 0 398300 -343.17326 -343.17326 0.34523996 0.069035953 0.82961526 0.13706865 -343.17326 0 398400 -343.17326 -343.17326 0.040935169 0.11073528 -0.050947184 0.063017413 -343.17326 0 398500 -343.17326 -343.17326 0.17045579 0.26593302 0.14646904 0.09896531 -343.17326 0 398600 -343.17326 -343.17326 -0.00032755678 -0.00032587862 -0.00033787077 -0.00031892095 -343.17326 0 398700 -343.17326 -343.17326 2.1439407e-05 1.5254133e-05 2.776589e-05 2.1298199e-05 -343.17326 0 398800 -343.17326 -343.17326 -8.19747e-09 -1.4698529e-08 -2.0277961e-08 1.038408e-08 -343.17326 0 398900 -343.17326 -343.17326 -2.1213715e-10 1.0075518e-08 -4.7885727e-09 -5.9233567e-09 -343.17326 0 399000 -343.17326 -343.17326 5.1061696e-10 -1.4767103e-09 1.0459182e-09 1.962643e-09 -343.17326 0 399056 -343.17326 -343.17326 -1.420857e-09 -1.9751514e-09 8.2898873e-10 -3.1164084e-09 -343.17326 0 Loop time of 0.970003 on 1 procs for 1029 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.171090349 -343.173264214 -343.173264214 Force two-norm initial, final = 0.818495 4.79265e-12 Force max component initial, final = 0.678586 3.85894e-12 Final line search alpha, max atom move = 1 3.85894e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78868 | 0.78868 | 0.78868 | 0.0 | 81.31 Neigh | 0.03668 | 0.03668 | 0.03668 | 0.0 | 3.78 Comm | 0.048247 | 0.048247 | 0.048247 | 0.0 | 4.97 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.10 Other | | 0.09526 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 104 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399056 -343.10361 -343.10361 66.441303 -238.91464 -57.122482 495.36103 -343.10361 0 399100 -343.10529 -343.10529 34.220909 36.574809 10.242083 55.845834 -343.10529 0 399200 -343.10538 -343.10538 -8.8458658 -5.251034 -8.5820346 -12.704529 -343.10538 0 399300 -343.10538 -343.10538 -0.53130527 -0.32287309 -0.44818105 -0.82286166 -343.10538 0 399400 -343.10538 -343.10538 -1.5791426 -2.5470807 -2.620445 0.43009806 -343.10538 0 399500 -343.10538 -343.10538 0.0017100305 0.021568123 -0.012665641 -0.0037723904 -343.10538 0 399600 -343.10538 -343.10538 -5.0450194e-05 -0.00030744126 -0.00038913525 0.00054522592 -343.10538 0 399607 -343.10538 -343.10538 1.1071856e-05 0.00034929263 -0.00018751216 -0.0001285649 -343.10538 0 Loop time of 0.592114 on 1 procs for 551 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.103614439 -343.105383551 -343.105383551 Force two-norm initial, final = 0.704154 6.41034e-07 Force max component initial, final = 0.613586 4.32783e-07 Final line search alpha, max atom move = 1 4.32783e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42111 | 0.42111 | 0.42111 | 0.0 | 71.12 Neigh | 0.065225 | 0.065225 | 0.065225 | 0.0 | 11.02 Comm | 0.011735 | 0.011735 | 0.011735 | 0.0 | 1.98 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.09 Other | | 0.09335 | | | 15.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 399607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399607 -343.05338 -343.05338 70.226521 -157.77062 -38.863512 407.3137 -343.05338 0 399700 -343.05456 -343.05456 1.2457579 7.3413154 6.6667644 -10.270806 -343.05456 0 399800 -343.05458 -343.05458 0.058583923 1.2410431 -0.82111573 -0.24417561 -343.05458 0 399900 -343.05459 -343.05459 0.067363568 0.30316395 -0.012762216 -0.08831103 -343.05459 0 400000 -343.05459 -343.05459 0.082665237 0.068820322 0.065053192 0.1141222 -343.05459 0 400100 -343.05459 -343.05459 9.2167479e-05 0.00024354632 -8.6793682e-05 0.0001197498 -343.05459 0 400200 -343.05459 -343.05459 9.6012655e-06 7.2874377e-06 8.4564052e-06 1.3059954e-05 -343.05459 0 400281 -343.05459 -343.05459 -6.1909111e-07 -1.1664325e-06 -1.4506427e-06 7.5980187e-07 -343.05459 0 Loop time of 0.713324 on 1 procs for 674 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.053378693 -343.054586293 -343.054586293 Force two-norm initial, final = 0.559725 2.50872e-09 Force max component initial, final = 0.504575 1.7972e-09 Final line search alpha, max atom move = 1 1.7972e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56157 | 0.56157 | 0.56157 | 0.0 | 78.73 Neigh | 0.039655 | 0.039655 | 0.039655 | 0.0 | 5.56 Comm | 0.042127 | 0.042127 | 0.042127 | 0.0 | 5.91 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.10 Other | | 0.06915 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 400281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400281 -343.02104 -343.02104 48.845188 -98.511168 -31.095852 276.14258 -343.02104 0 400300 -343.02157 -343.02157 5.2321882 -2.8412399 -3.9253565 22.463161 -343.02157 0 400400 -343.02163 -343.02163 0.64064191 1.5345106 0.17078478 0.21663033 -343.02163 0 400500 -343.02164 -343.02164 -0.13307958 0.17133017 -0.15590251 -0.41466641 -343.02164 0 400600 -343.02164 -343.02164 -0.17924134 -0.23240286 -0.14856262 -0.15675856 -343.02164 0 400700 -343.02164 -343.02164 -0.068731415 -0.030591135 -0.11285714 -0.062745966 -343.02164 0 400800 -343.02164 -343.02164 -0.0050188389 -0.0043020515 -0.0041488272 -0.0066056379 -343.02164 0 400834 -343.02164 -343.02164 -0.016679551 0.029527 -0.043714183 -0.03585147 -343.02164 0 Loop time of 0.513677 on 1 procs for 553 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.021039237 -343.021637093 -343.021637093 Force two-norm initial, final = 0.377338 8.02808e-05 Force max component initial, final = 0.342115 5.41617e-05 Final line search alpha, max atom move = 1 5.41617e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36544 | 0.36544 | 0.36544 | 0.0 | 71.14 Neigh | 0.013789 | 0.013789 | 0.013789 | 0.0 | 2.68 Comm | 0.010485 | 0.010485 | 0.010485 | 0.0 | 2.04 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.10 Other | | 0.1233 | | | 24.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 400834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400834 -343.00566 -343.00566 18.631991 -52.328379 -19.405986 127.63034 -343.00566 0 400900 -343.00581 -343.00581 -5.1355433 2.1093823 -11.708393 -5.8076187 -343.00581 0 401000 -343.00581 -343.00581 0.40624109 1.9465447 -1.3859892 0.65816778 -343.00581 0 401100 -343.00581 -343.00581 -0.063915218 0.28044891 -0.34103215 -0.13116242 -343.00581 0 401200 -343.00581 -343.00581 0.11392681 0.27298222 -0.01454729 0.0833455 -343.00581 0 401300 -343.00581 -343.00581 0.036879946 -0.022688651 0.084327593 0.049000896 -343.00581 0 401400 -343.00581 -343.00581 0.12872153 0.23883122 0.058329507 0.089003872 -343.00581 0 401442 -343.00581 -343.00581 0.032763636 0.039914712 0.029448016 0.02892818 -343.00581 0 Loop time of 0.596251 on 1 procs for 608 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.005657141 -343.005813747 -343.005813747 Force two-norm initial, final = 0.17922 0.000117417 Force max component initial, final = 0.158133 4.94572e-05 Final line search alpha, max atom move = 1 4.94572e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44646 | 0.44646 | 0.44646 | 0.0 | 74.88 Neigh | 0.0093639 | 0.0093639 | 0.0093639 | 0.0 | 1.57 Comm | 0.04334 | 0.04334 | 0.04334 | 0.0 | 7.27 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.10 Other | | 0.09632 | | | 16.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 401442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401442 -343.00649 -343.00649 -0.496563 2.519256 1.0668594 -5.0758044 -343.00649 0 401500 -343.00653 -343.00653 -0.84475677 -4.1842372 0.4225545 1.2274124 -343.00653 0 401600 -343.00653 -343.00653 -0.62734437 -0.59009001 -0.60653506 -0.68540804 -343.00653 0 401700 -343.00653 -343.00653 -0.27217816 -0.24646706 -0.22546477 -0.34460264 -343.00653 0 401800 -343.00653 -343.00653 0.10787815 0.096589991 0.093993934 0.13305053 -343.00653 0 401900 -343.00653 -343.00653 0.00554408 -0.020452688 0.017413317 0.019671612 -343.00653 0 402000 -343.00653 -343.00653 0.0079387705 -0.0075333299 0.017531586 0.013818055 -343.00653 0 402100 -343.00653 -343.00653 0.037824616 -0.0036962741 0.059760486 0.057409637 -343.00653 0 402200 -343.00653 -343.00653 -0.0014293089 0.0040837837 0.0091626643 -0.017534375 -343.00653 0 402300 -343.00653 -343.00653 -6.8987562e-06 0.00010361453 6.1823537e-06 -0.00013049316 -343.00653 0 402315 -343.00653 -343.00653 8.9382949e-05 6.7209742e-05 8.6244685e-05 0.00011469442 -343.00653 0 Loop time of 0.796207 on 1 procs for 873 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.006493122 -343.006528779 -343.006528779 Force two-norm initial, final = 0.0239897 2.49751e-07 Force max component initial, final = 0.00866017 1.4211e-07 Final line search alpha, max atom move = 1 1.4211e-07 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71274 | 0.71274 | 0.71274 | 0.0 | 89.52 Neigh | 0.0044432 | 0.0044432 | 0.0044432 | 0.0 | 0.56 Comm | 0.027421 | 0.027421 | 0.027421 | 0.0 | 3.44 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.03 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.10 Other | | 0.05061 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 402315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402315 -343.02363 -343.02363 -19.033626 56.731868 21.538757 -135.3715 -343.02363 0 402400 -343.0238 -343.0238 1.2239671 3.0097411 0.58996611 0.07219412 -343.0238 0 402500 -343.0238 -343.0238 -0.092141486 -0.095541536 -0.12852303 -0.052359889 -343.0238 0 402600 -343.0238 -343.0238 0.329078 0.59908717 -0.300114 0.68826084 -343.0238 0 402700 -343.0238 -343.0238 0.00026064239 -0.001044074 0.0027743541 -0.00094835295 -343.0238 0 402800 -343.0238 -343.0238 9.3210709e-05 0.00079635205 0.0012245181 -0.001741238 -343.0238 0 402900 -343.0238 -343.0238 -1.8841656e-08 -1.8262649e-07 -1.243249e-07 2.5042643e-07 -343.0238 0 403000 -343.0238 -343.0238 8.3048754e-09 2.1415863e-08 -1.0507906e-08 1.400667e-08 -343.0238 0 403100 -343.0238 -343.0238 -1.2302787e-09 -2.729271e-09 9.5723046e-10 -1.9187957e-09 -343.0238 0 403132 -343.0238 -343.0238 4.3532801e-09 4.4056974e-09 1.8156128e-09 6.8385301e-09 -343.0238 0 Loop time of 0.781469 on 1 procs for 817 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.023628675 -343.023804623 -343.023804623 Force two-norm initial, final = 0.190451 1.06016e-11 Force max component initial, final = 0.167729 8.47348e-12 Final line search alpha, max atom move = 1 8.47348e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61192 | 0.61192 | 0.61192 | 0.0 | 78.30 Neigh | 0.037245 | 0.037245 | 0.037245 | 0.0 | 4.77 Comm | 0.027719 | 0.027719 | 0.027719 | 0.0 | 3.55 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.10 Other | | 0.1037 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 403132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403132 -343.05767 -343.05767 -46.294816 101.79544 34.325469 -275.00535 -343.05767 0 403200 -343.05827 -343.05827 6.1180325 -7.1317418 8.5313574 16.954482 -343.05827 0 403300 -343.05829 -343.05829 -0.88888763 -1.4897421 -0.14402917 -1.0328916 -343.05829 0 403400 -343.05829 -343.05829 0.22981871 0.39923677 0.41936848 -0.12914911 -343.05829 0 403500 -343.05829 -343.05829 0.37342034 0.50206476 0.24179318 0.37640309 -343.05829 0 403600 -343.05829 -343.05829 -0.0015993066 0.00019091007 0.01308014 -0.01806897 -343.05829 0 403683 -343.05829 -343.05829 7.249808e-06 0.0014259126 0.00011452371 -0.0015186869 -343.05829 0 Loop time of 0.544124 on 1 procs for 551 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.057666421 -343.058290393 -343.058290393 Force two-norm initial, final = 0.37748 4.84884e-06 Force max component initial, final = 0.340728 1.88178e-06 Final line search alpha, max atom move = 1 1.88178e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4113 | 0.4113 | 0.4113 | 0.0 | 75.59 Neigh | 0.064093 | 0.064093 | 0.064093 | 0.0 | 11.78 Comm | 0.011576 | 0.011576 | 0.011576 | 0.0 | 2.13 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.09 Other | | 0.05655 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 403683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403683 -343.10942 -343.10942 -64.031125 158.49934 43.755518 -394.34823 -343.10942 0 403700 -343.11048 -343.11048 -22.817615 0.5747822 -32.191203 -36.836424 -343.11048 0 403800 -343.11063 -343.11063 -4.9458969 -0.14207747 -6.3548494 -8.3407639 -343.11063 0 403900 -343.11064 -343.11064 -0.13539348 -0.34880447 0.24648667 -0.30386265 -343.11064 0 404000 -343.11064 -343.11064 -0.15194702 -0.24643025 0.090758789 -0.3001696 -343.11064 0 404100 -343.11064 -343.11064 0.0016766918 0.18250347 -0.0096232961 -0.1678501 -343.11064 0 404200 -343.11064 -343.11064 0.003110008 -0.0043366064 -0.0026911688 0.016357799 -343.11064 0 404207 -343.11064 -343.11064 -0.0011480964 0.0016931863 -0.0025473892 -0.0025900863 -343.11064 0 Loop time of 0.354262 on 1 procs for 524 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.109424684 -343.110638776 -343.110638776 Force two-norm initial, final = 0.544948 1.32289e-05 Force max component initial, final = 0.488557 3.20923e-06 Final line search alpha, max atom move = 1 3.20923e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26708 | 0.26708 | 0.26708 | 0.0 | 75.39 Neigh | 0.023489 | 0.023489 | 0.023489 | 0.0 | 6.63 Comm | 0.011606 | 0.011606 | 0.011606 | 0.0 | 3.28 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.05 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.14 Other | | 0.05143 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404207 -343.17818 -343.17818 -57.479006 235.85867 62.313645 -470.60933 -343.17818 0 404300 -343.17989 -343.17989 -6.2241883 -2.0702606 -11.216324 -5.3859806 -343.17989 0 404400 -343.17991 -343.17991 0.3091959 -0.16633629 0.57224241 0.52168159 -343.17991 0 404500 -343.17991 -343.17991 -0.30867687 -1.8624527 0.95351915 -0.017097083 -343.17991 0 404600 -343.17991 -343.17991 0.32088199 0.32929368 0.24857596 0.38477634 -343.17991 0 404700 -343.17991 -343.17991 0.00021098705 0.00064838921 0.00027532658 -0.00029075465 -343.17991 0 404800 -343.17991 -343.17991 2.0632645e-05 -4.0681635e-05 -6.4874109e-05 0.00016745368 -343.17991 0 404900 -343.17991 -343.17991 5.4793486e-08 -6.5633936e-07 2.1226655e-07 6.0845327e-07 -343.17991 0 404973 -343.17991 -343.17991 3.1908402e-08 2.8937651e-08 8.1853879e-08 -1.5066323e-08 -343.17991 0 Loop time of 0.446666 on 1 procs for 766 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.178179384 -343.17991059 -343.17991059 Force two-norm initial, final = 0.6745 1.26184e-10 Force max component initial, final = 0.582979 1.01391e-10 Final line search alpha, max atom move = 1 1.01391e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36503 | 0.36503 | 0.36503 | 0.0 | 81.72 Neigh | 0.025129 | 0.025129 | 0.025129 | 0.0 | 5.63 Comm | 0.01444 | 0.01444 | 0.01444 | 0.0 | 3.23 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.05 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.14 Other | | 0.04122 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 107 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404973 -343.26127 -343.26127 -27.457038 325.78319 98.76152 -506.91582 -343.26127 0 405000 -343.26316 -343.26316 10.606231 6.4628673 5.4095806 19.946247 -343.26316 0 405100 -343.26331 -343.26331 -4.0693546 -0.61331432 -7.2719608 -4.3227888 -343.26331 0 405200 -343.26334 -343.26334 -0.56521369 -1.2988801 -0.83106687 0.43430587 -343.26334 0 405300 -343.26334 -343.26334 -0.39755674 -0.3860173 -0.52986889 -0.27678404 -343.26334 0 405400 -343.26334 -343.26334 -0.00460818 -0.025660166 0.028507837 -0.016672211 -343.26334 0 405500 -343.26334 -343.26334 0.011514215 0.029851113 0.0076134729 -0.0029219411 -343.26334 0 405600 -343.26334 -343.26334 0.0083222158 0.014301405 0.011796952 -0.0011317101 -343.26334 0 405624 -343.26334 -343.26334 -0.00066893057 -0.00064162992 0.00038413392 -0.0017492957 -343.26334 0 Loop time of 0.677337 on 1 procs for 651 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.261270339 -343.263335876 -343.263335876 Force two-norm initial, final = 0.774421 2.73994e-06 Force max component initial, final = 0.627893 2.16733e-06 Final line search alpha, max atom move = 1 2.16733e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47683 | 0.47683 | 0.47683 | 0.0 | 70.40 Neigh | 0.090999 | 0.090999 | 0.090999 | 0.0 | 13.43 Comm | 0.026952 | 0.026952 | 0.026952 | 0.0 | 3.98 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.03 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.09 Other | | 0.08177 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 148 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405624 -343.35582 -343.35582 17.418836 419.00004 144.48417 -511.2277 -343.35582 0 405700 -343.35796 -343.35796 8.9775335 30.247379 -20.024998 16.71022 -343.35796 0 405800 -343.35801 -343.35801 -3.7801584 -4.8716952 -1.0557579 -5.413022 -343.35801 0 405900 -343.35801 -343.35801 -6.1233393 0.0010446915 -7.7598773 -10.611185 -343.35801 0 406000 -343.35801 -343.35801 0.02651143 0.055245888 -0.023739812 0.048028213 -343.35801 0 406100 -343.35801 -343.35801 0.0012574433 0.00043794015 0.0015381024 0.0017962872 -343.35801 0 406200 -343.35801 -343.35801 2.5081485e-05 5.0265796e-05 1.427172e-05 1.070694e-05 -343.35801 0 406300 -343.35801 -343.35801 2.1576865e-08 3.4618247e-08 1.8447684e-07 -1.543645e-07 -343.35801 0 406400 -343.35801 -343.35801 1.3480277e-08 6.2533182e-08 2.2575854e-08 -4.4668203e-08 -343.35801 0 406462 -343.35801 -343.35801 -1.3404297e-10 -3.5144899e-10 1.0325793e-09 -1.0832592e-09 -343.35801 0 Loop time of 0.873516 on 1 procs for 838 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.355822797 -343.358013159 -343.358013159 Force two-norm initial, final = 0.854802 2.52555e-12 Force max component initial, final = 0.63319 1.34216e-12 Final line search alpha, max atom move = 1 1.34216e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76272 | 0.76272 | 0.76272 | 0.0 | 87.32 Neigh | 0.021924 | 0.021924 | 0.021924 | 0.0 | 2.51 Comm | 0.016428 | 0.016428 | 0.016428 | 0.0 | 1.88 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.09 Other | | 0.07148 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 406462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406462 -343.4573 -343.4573 18.923753 439.22117 151.68842 -534.13833 -343.4573 0 406500 -343.45962 -343.45962 6.9530834 8.6143411 6.2904419 5.9544673 -343.45962 0 406600 -343.45975 -343.45975 -14.072825 -7.2998262 -11.910226 -23.008424 -343.45975 0 406700 -343.45976 -343.45976 -0.13877041 -0.47834675 1.7948161 -1.7327806 -343.45976 0 406800 -343.45976 -343.45976 -0.15847447 -0.046938582 -0.45735654 0.028871698 -343.45976 0 406900 -343.45976 -343.45976 -0.060040712 -0.067906744 -0.055392123 -0.056823269 -343.45976 0 407000 -343.45976 -343.45976 2.0771946e-05 -0.00012153889 0.00010294814 8.0906587e-05 -343.45976 0 407035 -343.45976 -343.45976 2.6250157e-06 6.6210867e-05 3.7086287e-05 -9.5422106e-05 -343.45976 0 Loop time of 0.539982 on 1 procs for 573 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.457304827 -343.459756672 -343.459756672 Force two-norm initial, final = 0.894702 1.587e-07 Force max component initial, final = 0.661553 1.18231e-07 Final line search alpha, max atom move = 1 1.18231e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3942 | 0.3942 | 0.3942 | 0.0 | 73.00 Neigh | 0.068905 | 0.068905 | 0.068905 | 0.0 | 12.76 Comm | 0.027514 | 0.027514 | 0.027514 | 0.0 | 5.10 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.10 Other | | 0.04868 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407035 -343.55602 -343.55602 -26.637559 379.96686 115.10598 -574.98552 -343.55602 0 407100 -343.55879 -343.55879 -3.7073694 3.2122946 -13.626621 -0.70778189 -343.55879 0 407200 -343.55885 -343.55885 2.2108732 3.0832187 2.1076314 1.4417694 -343.55885 0 407300 -343.55886 -343.55886 -0.13042002 -0.088345468 -0.17882716 -0.12408743 -343.55886 0 407400 -343.55886 -343.55886 -0.063889246 -0.066994116 -0.036020593 -0.088653029 -343.55886 0 407500 -343.55886 -343.55886 -0.044807622 -0.045098705 -0.083201326 -0.0061228354 -343.55886 0 407600 -343.55886 -343.55886 -0.030171863 -0.0031887729 -0.021230329 -0.066096487 -343.55886 0 407607 -343.55886 -343.55886 0.0041888452 -0.01088228 0.004386541 0.019062275 -343.55886 0 Loop time of 0.56471 on 1 procs for 572 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.556024818 -343.558859889 -343.558859889 Force two-norm initial, final = 0.886642 5.01548e-05 Force max component initial, final = 0.712144 2.36187e-05 Final line search alpha, max atom move = 1 2.36187e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42191 | 0.42191 | 0.42191 | 0.0 | 74.71 Neigh | 0.062734 | 0.062734 | 0.062734 | 0.0 | 11.11 Comm | 0.025294 | 0.025294 | 0.025294 | 0.0 | 4.48 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.10 Other | | 0.05408 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 407607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407607 -343.63833 -343.63833 -15.90914 388.65275 99.952049 -536.33222 -343.63833 0 407700 -343.64087 -343.64087 -1.8638699 3.4635988 -11.448774 2.3935651 -343.64087 0 407800 -343.6409 -343.6409 1.6134689 0.73194981 2.3927943 1.7156626 -343.6409 0 407900 -343.64091 -343.64091 -1.6515133 -1.4714259 0.78062485 -4.263739 -343.64091 0 408000 -343.64091 -343.64091 0.004704007 0.015089973 0.0014100968 -0.0023880487 -343.64091 0 408100 -343.64091 -343.64091 8.1280488e-05 -0.00047782717 0.00059342446 0.00012824417 -343.64091 0 408200 -343.64091 -343.64091 3.5967368e-06 -2.4085548e-05 -1.1419625e-05 4.6295383e-05 -343.64091 0 408240 -343.64091 -343.64091 7.9380009e-06 1.2575503e-05 3.1224129e-05 -1.998563e-05 -343.64091 0 Loop time of 0.620919 on 1 procs for 633 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.638325747 -343.64090869 -343.64090869 Force two-norm initial, final = 0.849151 4.89453e-08 Force max component initial, final = 0.664261 3.86744e-08 Final line search alpha, max atom move = 1 3.86744e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45692 | 0.45692 | 0.45692 | 0.0 | 73.59 Neigh | 0.057472 | 0.057472 | 0.057472 | 0.0 | 9.26 Comm | 0.033118 | 0.033118 | 0.033118 | 0.0 | 5.33 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.09 Other | | 0.07269 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 408240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408240 -343.69393 -343.69393 39.269606 406.60673 133.9906 -422.78852 -343.69393 0 408300 -343.69567 -343.69567 -3.101131 -2.6152747 -2.3617778 -4.3263406 -343.69567 0 408400 -343.69573 -343.69573 -0.88453705 0.37778121 0.88847893 -3.9198713 -343.69573 0 408500 -343.69573 -343.69573 -0.049183077 -0.22258926 0.027623667 0.047416365 -343.69573 0 408600 -343.69573 -343.69573 -1.0126698 -0.43684076 -0.9178871 -1.6832814 -343.69573 0 408700 -343.69573 -343.69573 -0.013285913 -0.0027936049 -0.038582525 0.0015183902 -343.69573 0 408800 -343.69573 -343.69573 -0.0020193676 -0.0024110999 -0.0018429161 -0.0018040868 -343.69573 0 408900 -343.69573 -343.69573 -0.0017423965 -0.004907034 0.0011217115 -0.0014418671 -343.69573 0 408998 -343.69573 -343.69573 1.2832425e-05 1.4778716e-05 1.9120903e-05 4.5976561e-06 -343.69573 0 Loop time of 0.745096 on 1 procs for 758 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.693926569 -343.695727079 -343.695727079 Force two-norm initial, final = 0.75889 3.12565e-08 Force max component initial, final = 0.523638 2.36836e-08 Final line search alpha, max atom move = 1 2.36836e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58625 | 0.58625 | 0.58625 | 0.0 | 78.68 Neigh | 0.036586 | 0.036586 | 0.036586 | 0.0 | 4.91 Comm | 0.030527 | 0.030527 | 0.030527 | 0.0 | 4.10 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.10 Other | | 0.09085 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 408998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408998 -343.72715 -343.72715 6.3596826 214.23244 161.03854 -356.19193 -343.72715 0 409000 -343.72731 -343.72731 -219.80443 -281.82536 -160.02375 -217.56419 -343.72731 0 409100 -343.72856 -343.72856 5.1817087 1.1146984 6.3980158 8.0324118 -343.72856 0 409200 -343.72858 -343.72858 -3.1964484 -6.1896373 -1.8278654 -1.5718424 -343.72858 0 409300 -343.72858 -343.72858 -0.0039793133 0.11474937 0.052288454 -0.17897577 -343.72858 0 409400 -343.72858 -343.72858 0.0028422321 0.018921708 -0.00123883 -0.0091561821 -343.72858 0 409500 -343.72858 -343.72858 0.00048442605 0.0078688636 0.0012614159 -0.0076770014 -343.72858 0 409600 -343.72858 -343.72858 -0.00021806155 0.0019187619 -0.0006021932 -0.0019707533 -343.72858 0 409645 -343.72858 -343.72858 -0.00010793249 -0.00015523209 -0.00069368739 0.00052512202 -343.72858 0 Loop time of 0.607554 on 1 procs for 647 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.727152216 -343.728580128 -343.728580128 Force two-norm initial, final = 0.56433 1.09923e-06 Force max component initial, final = 0.441175 8.59099e-07 Final line search alpha, max atom move = 1 8.59099e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45848 | 0.45848 | 0.45848 | 0.0 | 75.46 Neigh | 0.060061 | 0.060061 | 0.060061 | 0.0 | 9.89 Comm | 0.017266 | 0.017266 | 0.017266 | 0.0 | 2.84 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.11 Other | | 0.07093 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 409645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409645 -343.75351 -343.75351 -92.227688 -109.31105 154.41077 -321.78279 -343.75351 0 409700 -343.75466 -343.75466 -2.6381578 3.2329777 -1.7298033 -9.4176478 -343.75466 0 409800 -343.75472 -343.75472 -0.34645813 -0.29976564 0.67988659 -1.4194953 -343.75472 0 409900 -343.75472 -343.75472 0.52458779 1.1277109 0.42188391 0.024168601 -343.75472 0 410000 -343.75472 -343.75472 -0.2130169 -0.23655243 -0.26983595 -0.13266232 -343.75472 0 410100 -343.75472 -343.75472 -8.7231798e-05 0.0023053132 -0.00035563531 -0.0022113733 -343.75472 0 410200 -343.75472 -343.75472 -0.00095705388 -0.00084791189 -0.0010481099 -0.00097513981 -343.75472 0 410300 -343.75472 -343.75472 -6.208291e-05 -0.0001715347 9.6807667e-05 -0.0001115217 -343.75472 0 410385 -343.75472 -343.75472 -1.9481228e-05 -1.0503541e-05 -2.6545957e-05 -2.1394187e-05 -343.75472 0 Loop time of 0.700872 on 1 procs for 740 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.75351153 -343.754717233 -343.754717233 Force two-norm initial, final = 0.473965 4.44274e-08 Force max component initial, final = 0.398543 3.28677e-08 Final line search alpha, max atom move = 1 3.28677e-08 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5491 | 0.5491 | 0.5491 | 0.0 | 78.34 Neigh | 0.03222 | 0.03222 | 0.03222 | 0.0 | 4.60 Comm | 0.025086 | 0.025086 | 0.025086 | 0.0 | 3.58 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.10 Other | | 0.0936 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 410385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410385 -343.7759 -343.7759 -104.53786 -340.65777 168.056 -141.01179 -343.7759 0 410400 -343.77636 -343.77636 6.2640535 28.570528 -17.999904 8.2215367 -343.77636 0 410500 -343.7765 -343.7765 2.8701321 6.4720239 -0.20203618 2.3404084 -343.7765 0 410600 -343.77651 -343.77651 -23.521636 -34.790577 -12.687625 -23.086705 -343.77651 0 410700 -343.77652 -343.77652 -0.39657212 -0.64557148 -0.41083013 -0.13331475 -343.77652 0 410800 -343.77652 -343.77652 -0.014198417 -0.01737977 -0.026684705 0.0014692244 -343.77652 0 410900 -343.77652 -343.77652 -0.00789201 -0.036090337 0.022371089 -0.0099567819 -343.77652 0 411000 -343.77652 -343.77652 -0.00069903049 -0.0022482473 -0.0005135337 0.00066468956 -343.77652 0 411100 -343.77652 -343.77652 2.5525372e-06 5.2665529e-05 6.3552597e-05 -0.00010856051 -343.77652 0 411200 -343.77652 -343.77652 2.2530704e-08 -1.6429768e-08 4.8632279e-08 3.5389599e-08 -343.77652 0 411300 -343.77652 -343.77652 3.9649474e-08 3.5119381e-08 4.3807191e-08 4.0021849e-08 -343.77652 0 411335 -343.77652 -343.77652 -6.2558104e-09 -7.7585277e-09 -9.9896789e-09 -1.0192246e-09 -343.77652 0 Loop time of 0.88024 on 1 procs for 950 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.775900234 -343.776517119 -343.776517119 Force two-norm initial, final = 0.5067 1.62785e-11 Force max component initial, final = 0.421863 1.2366e-11 Final line search alpha, max atom move = 1 1.2366e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70562 | 0.70562 | 0.70562 | 0.0 | 80.16 Neigh | 0.035307 | 0.035307 | 0.035307 | 0.0 | 4.01 Comm | 0.05444 | 0.05444 | 0.05444 | 0.0 | 6.18 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.013228 | 0.013228 | 0.013228 | 0.0 | 1.50 Other | | 0.07145 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 411335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411335 -343.78037 -343.78037 -33.725433 -445.29853 210.44625 133.67598 -343.78037 0 411400 -343.781 -343.781 -0.14827545 -0.87738097 -0.28404249 0.71659711 -343.781 0 411500 -343.781 -343.781 -1.5328001 -0.85057663 -3.4813956 -0.26642804 -343.781 0 411600 -343.78101 -343.78101 0.011529408 -0.0067009883 0.044415252 -0.0031260408 -343.78101 0 411700 -343.78101 -343.78101 0.016517588 0.019874606 -0.00015058303 0.02982874 -343.78101 0 411800 -343.78101 -343.78101 -0.00081432482 0.0047670393 0.0068507521 -0.014060766 -343.78101 0 411900 -343.78101 -343.78101 -0.099414113 -0.055549442 -0.070585073 -0.17210783 -343.78101 0 412000 -343.78101 -343.78101 0.015818317 0.014756024 0.033335441 -0.00063651379 -343.78101 0 412035 -343.78101 -343.78101 -0.073452937 -0.080447453 -0.081055201 -0.058856158 -343.78101 0 Loop time of 0.589108 on 1 procs for 700 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.78037071 -343.781006095 -343.781006095 Force two-norm initial, final = 0.636643 0.000161821 Force max component initial, final = 0.551387 0.000100325 Final line search alpha, max atom move = 1 0.000100325 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4988 | 0.4988 | 0.4988 | 0.0 | 84.67 Neigh | 0.011781 | 0.011781 | 0.011781 | 0.0 | 2.00 Comm | 0.024346 | 0.024346 | 0.024346 | 0.0 | 4.13 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.10 Other | | 0.0534 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 412035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412035 -343.75893 -343.75893 90.5688 -370.29604 264.79558 377.20686 -343.75893 0 412100 -343.76074 -343.76074 6.3899317 -6.0677187 -0.79496908 26.032483 -343.76074 0 412174 -343.76076 -343.76076 3.5438266 4.4004756 2.676445 3.5545591 -343.76076 0 Loop time of 0.184163 on 1 procs for 139 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -343.758928601 -343.760758253 -343.760758253 Force two-norm initial, final = 0.747547 0.00778116 Force max component initial, final = 0.467066 0.00545241 Final line search alpha, max atom move = 0.00012207 6.65578e-07 Iterations, force evaluations = 139 299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099802 | 0.099802 | 0.099802 | 0.0 | 54.19 Neigh | 0.033784 | 0.033784 | 0.033784 | 0.0 | 18.34 Comm | 0.0046163 | 0.0046163 | 0.0046163 | 0.0 | 2.51 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.10 Other | | 0.04577 | | | 24.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 412174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412174 -343.71535 -343.71535 240.0278 -149.22632 285.06112 584.2486 -343.71535 0 412200 -343.71822 -343.71822 17.126638 14.122504 24.811944 12.445466 -343.71822 0 412300 -343.71852 -343.71852 -4.2555153 -14.803076 18.528416 -16.491885 -343.71852 0 412400 -343.71854 -343.71854 0.41706624 -0.67303908 0.41087692 1.5133609 -343.71854 0 412500 -343.71854 -343.71854 0.019535937 0.1120725 -0.14490877 0.091444083 -343.71854 0 412600 -343.71854 -343.71854 5.0462568e-06 0.0021731787 -0.0013463077 -0.00081173226 -343.71854 0 412682 -343.71854 -343.71854 2.6117559e-07 -1.0439713e-05 1.3726883e-05 -2.5036433e-06 -343.71854 0 Loop time of 0.461096 on 1 procs for 508 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.715347191 -343.718544921 -343.718544921 Force two-norm initial, final = 0.852385 6.83005e-08 Force max component initial, final = 0.723503 1.89909e-08 Final line search alpha, max atom move = 1 1.89909e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3458 | 0.3458 | 0.3458 | 0.0 | 74.99 Neigh | 0.032743 | 0.032743 | 0.032743 | 0.0 | 7.10 Comm | 0.01034 | 0.01034 | 0.01034 | 0.0 | 2.24 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.09 Other | | 0.07165 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 412682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412682 -343.6676 -343.6676 75.697009 119.04234 -239.5394 347.58808 -343.6676 0 412700 -343.6685 -343.6685 4.273002 3.7866627 7.7861378 1.2462054 -343.6685 0 412800 -343.66862 -343.66862 -0.61001242 -0.99341476 -0.95693711 0.12031461 -343.66862 0 412900 -343.66863 -343.66863 -2.8381243 -4.5209457 -0.6240121 -3.3694153 -343.66863 0 413000 -343.66863 -343.66863 -0.023280401 0.037367938 -0.13112954 0.023920402 -343.66863 0 413100 -343.66863 -343.66863 -0.0050017617 0.0013716058 -0.030307312 0.013930421 -343.66863 0 413200 -343.66863 -343.66863 -0.0010750631 0.0045945754 -0.0022137716 -0.0056059932 -343.66863 0 413300 -343.66863 -343.66863 -0.0012158248 -0.00098290007 -0.00215233 -0.00051224427 -343.66863 0 413400 -343.66863 -343.66863 -8.4667393e-07 -1.3297959e-05 5.174694e-06 5.583243e-06 -343.66863 0 413500 -343.66863 -343.66863 -6.7069013e-08 -2.8155612e-08 -1.2711333e-07 -4.5938097e-08 -343.66863 0 413600 -343.66863 -343.66863 1.8074009e-09 4.5860093e-09 -2.3452034e-09 3.1813969e-09 -343.66863 0 413670 -343.66863 -343.66863 -1.1498467e-09 -1.2344693e-09 -4.6782336e-09 2.4631627e-09 -343.66863 0 Loop time of 0.931343 on 1 procs for 988 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.667597264 -343.668631921 -343.668631921 Force two-norm initial, final = 0.555976 6.8209e-12 Force max component initial, final = 0.430537 5.79662e-12 Final line search alpha, max atom move = 1 5.79662e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77656 | 0.77656 | 0.77656 | 0.0 | 83.38 Neigh | 0.020091 | 0.020091 | 0.020091 | 0.0 | 2.16 Comm | 0.018554 | 0.018554 | 0.018554 | 0.0 | 1.99 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.10 Other | | 0.115 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 413670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413670 -343.59863 -343.59863 153.23891 -155.45345 29.801552 585.36864 -343.59863 0 413700 -343.60127 -343.60127 38.730965 1.8943846 -11.253259 125.55177 -343.60127 0 413800 -343.60142 -343.60142 -0.90101417 -0.79809891 0.41426495 -2.3192086 -343.60142 0 413900 -343.60143 -343.60143 -0.20328067 -1.3344487 -0.59751986 1.3221266 -343.60143 0 414000 -343.60143 -343.60143 0.47317879 0.22784147 0.72031945 0.47137545 -343.60143 0 414100 -343.60143 -343.60143 -0.15635317 -0.75547551 0.49536276 -0.20894675 -343.60143 0 414200 -343.60143 -343.60143 -0.023233327 -0.032594186 -0.033891536 -0.0032142593 -343.60143 0 414300 -343.60143 -343.60143 -0.033056867 -0.039429372 -0.04002517 -0.019716059 -343.60143 0 414400 -343.60143 -343.60143 0.010192988 -0.092219734 0.13324561 -0.010446908 -343.60143 0 414500 -343.60143 -343.60143 0.0059864699 0.0051856566 0.0074219577 0.0053517955 -343.60143 0 414600 -343.60143 -343.60143 5.9640593e-07 -2.7498042e-07 1.3821446e-06 6.8205357e-07 -343.60143 0 414700 -343.60143 -343.60143 5.07548e-09 -2.78799e-08 -2.4063622e-08 6.7169962e-08 -343.60143 0 414800 -343.60143 -343.60143 5.2567034e-09 4.831993e-09 -9.2510788e-09 2.0189196e-08 -343.60143 0 414900 -343.60143 -343.60143 2.1861571e-10 -3.8380118e-09 3.5875112e-09 9.0634766e-10 -343.60143 0 414907 -343.60143 -343.60143 7.630549e-10 1.0389642e-10 9.8185284e-10 1.2034154e-09 -343.60143 0 Loop time of 1.16208 on 1 procs for 1237 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.598629034 -343.60143281 -343.60143281 Force two-norm initial, final = 0.778493 2.12348e-12 Force max component initial, final = 0.725098 1.49038e-12 Final line search alpha, max atom move = 1 1.49038e-12 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99309 | 0.99309 | 0.99309 | 0.0 | 85.46 Neigh | 0.026748 | 0.026748 | 0.026748 | 0.0 | 2.30 Comm | 0.023193 | 0.023193 | 0.023193 | 0.0 | 2.00 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.03 Modify | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.10 Other | | 0.1176 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 414907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414907 -343.52261 -343.52261 19.491238 -290.15314 -128.3158 476.94265 -343.52261 0 415000 -343.52446 -343.52446 0.52679403 0.60028257 1.4868417 -0.5067422 -343.52446 0 415100 -343.52448 -343.52448 -4.7620742 -1.4013253 -4.6555783 -8.2293191 -343.52448 0 415200 -343.52448 -343.52448 -0.056612094 0.025983285 -0.19764824 0.0018286722 -343.52448 0 415300 -343.52448 -343.52448 -0.2160502 -0.21537428 -0.22420416 -0.20857215 -343.52448 0 415400 -343.52448 -343.52448 -0.0021489862 -0.010503132 0.0004147879 0.0036413852 -343.52448 0 415437 -343.52448 -343.52448 0.00016204275 -0.00025885727 0.0012500536 -0.0005050681 -343.52448 0 Loop time of 0.540531 on 1 procs for 530 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.522610145 -343.524482249 -343.524482249 Force two-norm initial, final = 0.728491 1.72196e-06 Force max component initial, final = 0.590869 1.54877e-06 Final line search alpha, max atom move = 1 1.54877e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.387 | 0.387 | 0.387 | 0.0 | 71.60 Neigh | 0.021751 | 0.021751 | 0.021751 | 0.0 | 4.02 Comm | 0.02026 | 0.02026 | 0.02026 | 0.0 | 3.75 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.09 Other | | 0.1109 | | | 20.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 82 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415437 -343.44542 -343.44542 -84.948819 -411.26435 -205.60716 362.02505 -343.44542 0 415500 -343.44648 -343.44648 -6.709997 9.2327194 -22.70687 -6.6558406 -343.44648 0 415600 -343.44652 -343.44652 6.0316431 -10.751004 7.0707118 21.775221 -343.44652 0 415700 -343.44652 -343.44652 -0.18954318 2.4710412 -1.3572701 -1.6824006 -343.44652 0 415798 -343.44652 -343.44652 0.00010110864 -0.050125484 -0.0034962085 0.053925019 -343.44652 0 Loop time of 0.39596 on 1 procs for 361 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.445415733 -343.446523579 -343.446523579 Force two-norm initial, final = 0.735294 9.29305e-05 Force max component initial, final = 0.50951 6.67818e-05 Final line search alpha, max atom move = 1 6.67818e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28147 | 0.28147 | 0.28147 | 0.0 | 71.09 Neigh | 0.024254 | 0.024254 | 0.024254 | 0.0 | 6.13 Comm | 0.024834 | 0.024834 | 0.024834 | 0.0 | 6.27 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.09 Other | | 0.06491 | | | 16.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 415798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415798 -343.37392 -343.37392 -100.62204 -409.81385 -196.18524 304.13297 -343.37392 0 415800 -343.37409 -343.37409 -66.760006 -109.78723 -55.845095 -34.647688 -343.37409 0 415900 -343.37469 -343.37469 -11.506532 -8.6897963 -14.847054 -10.982747 -343.37469 0 416000 -343.37469 -343.37469 -0.050828477 -0.0087702944 -0.062547682 -0.081167456 -343.37469 0 416100 -343.37469 -343.37469 0.071246134 0.1046747 0.026738258 0.082325446 -343.37469 0 416200 -343.37469 -343.37469 -0.08193005 -0.12053038 0.02311545 -0.14837522 -343.37469 0 416300 -343.37469 -343.37469 0.034559514 0.054835817 0.034445894 0.014396831 -343.37469 0 416400 -343.37469 -343.37469 0.032989541 0.099603727 0.022373234 -0.02300834 -343.37469 0 416500 -343.37469 -343.37469 0.049225872 0.041852013 0.050441939 0.055383663 -343.37469 0 416600 -343.37469 -343.37469 -0.00014789506 -0.0001570078 -3.4905459e-05 -0.00025177191 -343.37469 0 416680 -343.37469 -343.37469 -2.2083183e-05 5.9594497e-05 -4.7168716e-05 -7.8675329e-05 -343.37469 0 Loop time of 0.824355 on 1 procs for 882 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.373918386 -343.37469038 -343.37469038 Force two-norm initial, final = 0.684884 1.35857e-07 Force max component initial, final = 0.507677 9.74287e-08 Final line search alpha, max atom move = 1 9.74287e-08 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63956 | 0.63956 | 0.63956 | 0.0 | 77.58 Neigh | 0.032499 | 0.032499 | 0.032499 | 0.0 | 3.94 Comm | 0.016487 | 0.016487 | 0.016487 | 0.0 | 2.00 Output | 0.0092108 | 0.0092108 | 0.0092108 | 0.0 | 1.12 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.10 Other | | 0.1258 | | | 15.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 63 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 : 416680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416680 -343.3128 -343.3128 -72.425409 -330.41248 -155.98741 269.12366 -343.3128 0 416700 -343.31333 -343.31333 -11.546542 -4.7256232 11.824079 -41.738082 -343.31333 0 416800 -343.31338 -343.31338 -32.164189 -21.000456 -20.990361 -54.501749 -343.31338 0 416900 -343.31339 -343.31339 0.55938235 0.50936989 0.40584739 0.76292975 -343.31339 0 417000 -343.31339 -343.31339 0.19685454 0.25546825 0.16213152 0.17296386 -343.31339 0 417100 -343.31339 -343.31339 0.085705475 0.093840986 0.026266451 0.13700899 -343.31339 0 417164 -343.31339 -343.31339 0.0018990045 0.00074047396 0.00020097118 0.0047555684 -343.31339 0 Loop time of 0.486814 on 1 procs for 484 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.312797933 -343.313386545 -343.313386545 Force two-norm initial, final = 0.569272 1.14401e-05 Force max component initial, final = 0.409281 5.88907e-06 Final line search alpha, max atom move = 1 5.88907e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38418 | 0.38418 | 0.38418 | 0.0 | 78.92 Neigh | 0.038732 | 0.038732 | 0.038732 | 0.0 | 7.96 Comm | 0.010183 | 0.010183 | 0.010183 | 0.0 | 2.09 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.11 Other | | 0.0531 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417164 -343.26593 -343.26593 -36.844431 -227.60446 -110.16305 227.23421 -343.26593 0 417200 -343.26631 -343.26631 -3.6530448 -7.0340432 -4.0514744 0.12638322 -343.26631 0 417300 -343.26634 -343.26634 -2.7003247 -1.8601022 -4.0567304 -2.1841416 -343.26634 0 417400 -343.26634 -343.26634 -0.12349831 -0.023551575 -0.30062211 -0.046321243 -343.26634 0 417500 -343.26634 -343.26634 0.057888093 0.039400424 0.12596941 0.0082944418 -343.26634 0 417600 -343.26634 -343.26634 -0.00012411469 -1.9498428e-05 0.0027640199 -0.0031168656 -343.26634 0 417700 -343.26634 -343.26634 -0.0001789489 -0.00021647064 -0.00029474569 -2.5630379e-05 -343.26634 0 417800 -343.26634 -343.26634 -3.1608403e-06 -2.249998e-05 -2.1157665e-05 3.4175124e-05 -343.26634 0 417900 -343.26634 -343.26634 -1.0135639e-07 1.4361032e-08 -1.7859516e-08 -3.0057067e-07 -343.26634 0 418000 -343.26634 -343.26634 -4.2200786e-08 -4.3465522e-08 -3.6703908e-08 -4.6432929e-08 -343.26634 0 Loop time of 0.7784 on 1 procs for 836 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.265926846 -343.266336614 -343.266336614 Force two-norm initial, final = 0.427899 1.04406e-10 Force max component initial, final = 0.281918 5.75022e-11 Final line search alpha, max atom move = 1 5.75022e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59521 | 0.59521 | 0.59521 | 0.0 | 76.47 Neigh | 0.039291 | 0.039291 | 0.039291 | 0.0 | 5.05 Comm | 0.027581 | 0.027581 | 0.027581 | 0.0 | 3.54 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.03 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.10 Other | | 0.1153 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 47 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418000 -343.23691 -343.23691 -5.8793638 -120.95302 -57.551272 160.8662 -343.23691 0 418100 -343.23712 -343.23712 1.9854811 1.5888249 0.63584325 3.7317751 -343.23712 0 418200 -343.23713 -343.23713 0.023589185 -0.076184651 1.4494781 -1.3025259 -343.23713 0 418300 -343.23713 -343.23713 0.017633024 -0.033037709 0.15300407 -0.067067287 -343.23713 0 418400 -343.23713 -343.23713 0.10431204 0.052369939 0.22119412 0.039372063 -343.23713 0 418500 -343.23713 -343.23713 0.058692646 -0.048683832 0.016962312 0.20779946 -343.23713 0 418600 -343.23713 -343.23713 0.034153961 0.026255605 0.042805561 0.033400715 -343.23713 0 418700 -343.23713 -343.23713 0.011406815 0.012601753 0.011436327 0.010182366 -343.23713 0 418800 -343.23713 -343.23713 -0.0059748125 -0.0043960447 -0.006248708 -0.007279685 -343.23713 0 418900 -343.23713 -343.23713 -7.8252826e-05 -5.3016161e-05 -0.00049074907 0.00030900675 -343.23713 0 418959 -343.23713 -343.23713 4.5859291e-05 1.12648e-06 6.8115849e-05 6.8335544e-05 -343.23713 0 Loop time of 0.858471 on 1 procs for 959 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.236910421 -343.23712816 -343.23712816 Force two-norm initial, final = 0.265239 1.20218e-07 Force max component initial, final = 0.19925 8.46321e-08 Final line search alpha, max atom move = 1 8.46321e-08 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69093 | 0.69093 | 0.69093 | 0.0 | 80.48 Neigh | 0.023812 | 0.023812 | 0.023812 | 0.0 | 2.77 Comm | 0.016483 | 0.016483 | 0.016483 | 0.0 | 1.92 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.03 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.10 Other | | 0.1261 | | | 14.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 418959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418959 -343.2279 -343.2279 2.9835712 -32.826072 -14.459412 56.236198 -343.2279 0 419000 -343.22796 -343.22796 5.6628117 11.513698 9.5887227 -4.113986 -343.22796 0 419100 -343.22796 -343.22796 -0.89279976 -1.2006884 -0.75968135 -0.71802952 -343.22796 0 419200 -343.22796 -343.22796 0.15963074 0.10703399 0.6192126 -0.24735438 -343.22796 0 419300 -343.22796 -343.22796 0.15525783 0.045685247 0.19369394 0.22639431 -343.22796 0 419400 -343.22796 -343.22796 -0.0068634094 -0.0075544445 -0.0053656684 -0.0076701153 -343.22796 0 419500 -343.22796 -343.22796 -0.0013488502 -0.001606531 -0.0010753814 -0.0013646383 -343.22796 0 419600 -343.22796 -343.22796 -0.0016827475 -0.0012134359 -0.0022138343 -0.0016209722 -343.22796 0 419700 -343.22796 -343.22796 -4.3592439e-06 -0.00019074284 -9.9372336e-05 0.00027703745 -343.22796 0 419800 -343.22796 -343.22796 1.7432687e-07 1.0287262e-06 -2.3214762e-07 -2.7359796e-07 -343.22796 0 419842 -343.22796 -343.22796 2.256924e-07 7.8542987e-08 4.2069004e-07 1.7784417e-07 -343.22796 0 Loop time of 0.770549 on 1 procs for 883 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.227899708 -343.227961724 -343.227961724 Force two-norm initial, final = 0.0879346 5.78498e-10 Force max component initial, final = 0.0696549 5.2108e-10 Final line search alpha, max atom move = 1 5.2108e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59962 | 0.59962 | 0.59962 | 0.0 | 77.82 Neigh | 0.0068874 | 0.0068874 | 0.0068874 | 0.0 | 0.89 Comm | 0.070486 | 0.070486 | 0.070486 | 0.0 | 9.15 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.03 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.10 Other | | 0.09256 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 419842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419842 -343.23923 -343.23923 -3.3418211 40.268062 17.866337 -68.159862 -343.23923 0 419900 -343.2393 -343.2393 -4.7680164 -11.695703 5.1708896 -7.779236 -343.2393 0 420000 -343.2393 -343.2393 0.36697195 1.6242515 -0.45803073 -0.065304941 -343.2393 0 420100 -343.2393 -343.2393 0.059810564 -0.00261758 0.073248376 0.1088009 -343.2393 0 420200 -343.2393 -343.2393 0.071207631 -0.058686686 -0.81317436 1.0854839 -343.2393 0 420300 -343.2393 -343.2393 0.013714201 0.010578082 0.023027154 0.0075373678 -343.2393 0 420400 -343.2393 -343.2393 0.00032384426 -1.2917543e-05 0.00068290313 0.00030154718 -343.2393 0 420500 -343.2393 -343.2393 4.437222e-06 4.0429421e-06 4.6969129e-06 4.571811e-06 -343.2393 0 420600 -343.2393 -343.2393 1.1475006e-07 1.0727992e-07 1.0808014e-07 1.288901e-07 -343.2393 0 420700 -343.2393 -343.2393 -9.1159063e-09 -1.2174067e-08 -7.2723827e-09 -7.9012695e-09 -343.2393 0 420722 -343.2393 -343.2393 -3.3483263e-09 1.6160767e-09 8.4133738e-09 -2.0074429e-08 -343.2393 0 Loop time of 0.814095 on 1 procs for 880 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.239230443 -343.239303472 -343.239303472 Force two-norm initial, final = 0.105561 2.76214e-11 Force max component initial, final = 0.0844243 2.48655e-11 Final line search alpha, max atom move = 1 2.48655e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68089 | 0.68089 | 0.68089 | 0.0 | 83.64 Neigh | 0.005774 | 0.005774 | 0.005774 | 0.0 | 0.71 Comm | 0.031072 | 0.031072 | 0.031072 | 0.0 | 3.82 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.03 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.11 Other | | 0.09527 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 420722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420722 -343.27031 -343.27031 8.0714121 128.69939 62.178654 -166.66381 -343.27031 0 420800 -343.27054 -343.27054 -0.75860615 0.27136383 -7.1486211 4.6014389 -343.27054 0 420900 -343.27055 -343.27055 0.72298209 0.6470169 0.97260715 0.54932221 -343.27055 0 421000 -343.27055 -343.27055 0.37349546 -0.29338876 0.62731032 0.78656483 -343.27055 0 421100 -343.27055 -343.27055 0.037585638 0.054038856 0.037136095 0.021581962 -343.27055 0 421200 -343.27055 -343.27055 0.00027418949 0.0043452779 -0.0011767874 -0.0023459221 -343.27055 0 421300 -343.27055 -343.27055 7.907219e-05 5.8690658e-05 0.00013718456 4.1341346e-05 -343.27055 0 421383 -343.27055 -343.27055 -2.7319132e-06 -3.198073e-05 -4.2487444e-06 2.8033735e-05 -343.27055 0 Loop time of 0.597553 on 1 procs for 661 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.27031486 -343.270548592 -343.270548592 Force two-norm initial, final = 0.277902 5.32067e-08 Force max component initial, final = 0.206432 3.96082e-08 Final line search alpha, max atom move = 1 3.96082e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49318 | 0.49318 | 0.49318 | 0.0 | 82.53 Neigh | 0.0098481 | 0.0098481 | 0.0098481 | 0.0 | 1.65 Comm | 0.027181 | 0.027181 | 0.027181 | 0.0 | 4.55 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.04 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.11 Other | | 0.0665 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 421383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421383 -343.31889 -343.31889 42.194622 233.78292 115.15996 -222.35901 -343.31889 0 421400 -343.31924 -343.31924 -7.0389456 -27.88952 -19.999314 26.771997 -343.31924 0 421500 -343.31929 -343.31929 2.4305093 -0.24980265 4.3733704 3.16796 -343.31929 0 421600 -343.3193 -343.3193 -0.49339565 -0.58612993 -0.40319864 -0.49085839 -343.3193 0 421700 -343.3193 -343.3193 0.084096914 0.060329755 0.099428182 0.092532805 -343.3193 0 421773 -343.3193 -343.3193 -0.0034489339 0.016553164 -0.027967787 0.0010678216 -343.3193 0 Loop time of 0.28905 on 1 procs for 390 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.318885498 -343.319295185 -343.319295185 Force two-norm initial, final = 0.430876 4.17182e-05 Force max component initial, final = 0.289565 3.46405e-05 Final line search alpha, max atom move = 1 3.46405e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19639 | 0.19639 | 0.19639 | 0.0 | 67.94 Neigh | 0.043321 | 0.043321 | 0.043321 | 0.0 | 14.99 Comm | 0.0085313 | 0.0085313 | 0.0085313 | 0.0 | 2.95 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.04 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.14 Other | | 0.04031 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 421773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421773 -343.38128 -343.38128 80.195371 333.44011 161.30697 -254.16096 -343.38128 0 421800 -343.3818 -343.3818 -5.5277177 -1.0539202 -4.2548873 -11.274346 -343.3818 0 421900 -343.38184 -343.38184 -4.782329 -0.92955423 -7.0322987 -6.3851339 -343.38184 0 422000 -343.38184 -343.38184 -0.11524908 -0.13441704 -0.10139511 -0.10993509 -343.38184 0 422100 -343.38184 -343.38184 -0.0059045858 -0.0039747704 0.0093483004 -0.023087288 -343.38184 0 422200 -343.38184 -343.38184 8.3822858e-06 -2.4733056e-05 8.7497951e-07 4.9004933e-05 -343.38184 0 422300 -343.38184 -343.38184 -1.8100839e-06 9.664057e-08 -4.6338734e-06 -8.9301878e-07 -343.38184 0 422317 -343.38184 -343.38184 2.8506351e-08 5.0700303e-09 5.7772868e-08 2.2676155e-08 -343.38184 0 Loop time of 0.493047 on 1 procs for 544 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.381280627 -343.381842009 -343.381842009 Force two-norm initial, final = 0.563024 1.61425e-10 Force max component initial, final = 0.413012 7.15607e-11 Final line search alpha, max atom move = 1 7.15607e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34747 | 0.34747 | 0.34747 | 0.0 | 70.47 Neigh | 0.017686 | 0.017686 | 0.017686 | 0.0 | 3.59 Comm | 0.024249 | 0.024249 | 0.024249 | 0.0 | 4.92 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.10 Other | | 0.103 | | | 20.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 422317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422317 -343.45375 -343.45375 110.12219 406.82792 200.79967 -277.26103 -343.45375 0 422400 -343.45444 -343.45444 1.2268661 4.1977326 3.5252521 -4.0423863 -343.45444 0 422500 -343.45445 -343.45445 0.31993802 0.20777248 0.19817286 0.55386872 -343.45445 0 422600 -343.45445 -343.45445 0.034965297 0.094550838 0.048124948 -0.037779894 -343.45445 0 422700 -343.45445 -343.45445 0.021236802 0.0081883891 0.034477916 0.021044102 -343.45445 0 422800 -343.45445 -343.45445 0.00059992722 0.0015405055 -0.011730733 0.011990009 -343.45445 0 422900 -343.45445 -343.45445 0.00016519423 -0.00082036519 0.0016846063 -0.0003686584 -343.45445 0 422960 -343.45445 -343.45445 5.9110122e-05 -0.00020597004 0.00043214405 -4.8843643e-05 -343.45445 0 Loop time of 0.6574 on 1 procs for 643 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.453745448 -343.454448681 -343.454448681 Force two-norm initial, final = 0.6654 7.15389e-07 Force max component initial, final = 0.503944 5.35323e-07 Final line search alpha, max atom move = 1 5.35323e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53243 | 0.53243 | 0.53243 | 0.0 | 80.99 Neigh | 0.035465 | 0.035465 | 0.035465 | 0.0 | 5.39 Comm | 0.014166 | 0.014166 | 0.014166 | 0.0 | 2.15 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.04 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.10 Other | | 0.07441 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 57 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422960 -343.53135 -343.53135 81.906585 382.0879 198.91589 -335.28403 -343.53135 0 423000 -343.53233 -343.53233 -3.571156 8.4017791 -22.92749 3.8122435 -343.53233 0 423100 -343.53237 -343.53237 1.3061834 -2.4988091 5.201511 1.2158481 -343.53237 0 423200 -343.53237 -343.53237 -1.2475611 -1.5699504 -0.47314553 -1.6995874 -343.53237 0 423300 -343.53237 -343.53237 0.031967802 0.021983639 0.039036369 0.034883397 -343.53237 0 423400 -343.53237 -343.53237 -0.0020661459 -0.0029591267 -0.0011114036 -0.0021279075 -343.53237 0 423500 -343.53237 -343.53237 -3.6325595e-06 -1.5583806e-05 -1.2866724e-05 1.7552852e-05 -343.53237 0 423600 -343.53237 -343.53237 -2.5952473e-08 -7.2386611e-08 3.8182278e-07 -3.8729359e-07 -343.53237 0 423633 -343.53237 -343.53237 7.5209929e-09 7.0583288e-09 2.9965213e-09 1.2508129e-08 -343.53237 0 Loop time of 0.333292 on 1 procs for 673 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 = -343.53134822 -343.53236919 -343.53236919 Force two-norm initial, final = 0.686153 1.10923e-10 Force max component initial, final = 0.473343 2.56953e-11 Final line search alpha, max atom move = 1 2.56953e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26014 | 0.26014 | 0.26014 | 0.0 | 78.05 Neigh | 0.017402 | 0.017402 | 0.017402 | 0.0 | 5.22 Comm | 0.013752 | 0.013752 | 0.013752 | 0.0 | 4.13 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.07 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.20 Other | | 0.04109 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 423633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423633 -343.6064 -343.6064 -30.108727 234.64548 117.80579 -442.77745 -343.6064 0 423700 -343.60808 -343.60808 -43.570796 -50.477029 -18.29441 -61.94095 -343.60808 0 423800 -343.60811 -343.60811 1.307421 1.3753202 1.3528495 1.1940934 -343.60811 0 423900 -343.60811 -343.60811 -0.43614255 -2.0037928 -0.35635066 1.0517158 -343.60811 0 424000 -343.60811 -343.60811 0.032645399 0.054686653 0.018118393 0.02513115 -343.60811 0 424100 -343.60811 -343.60811 0.0073152114 0.0027612254 0.0068765859 0.012307823 -343.60811 0 424200 -343.60811 -343.60811 0.014348568 0.0045684022 0.018637925 0.019839378 -343.60811 0 424300 -343.60811 -343.60811 0.0018738766 0.0057858607 -3.8219604e-05 -0.00012601121 -343.60811 0 424400 -343.60811 -343.60811 -9.6184339e-07 5.836906e-05 -1.8506862e-05 -4.2747729e-05 -343.60811 0 424500 -343.60811 -343.60811 -4.7322518e-06 -3.9965824e-06 -5.3082442e-06 -4.8919287e-06 -343.60811 0 424600 -343.60811 -343.60811 4.9750594e-09 1.0188678e-08 -1.1617718e-08 1.6354219e-08 -343.60811 0 424700 -343.60811 -343.60811 -4.8898968e-10 1.7385066e-09 -2.5389573e-09 -6.6651831e-10 -343.60811 0 424731 -343.60811 -343.60811 6.4605442e-10 1.0629477e-09 5.8758055e-10 2.8763499e-10 -343.60811 0 Loop time of 0.792358 on 1 procs for 1098 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.606400788 -343.608106737 -343.608106737 Force two-norm initial, final = 0.655938 1.74123e-12 Force max component initial, final = 0.548569 1.31659e-12 Final line search alpha, max atom move = 1 1.31659e-12 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6152 | 0.6152 | 0.6152 | 0.0 | 77.64 Neigh | 0.017504 | 0.017504 | 0.017504 | 0.0 | 2.21 Comm | 0.039762 | 0.039762 | 0.039762 | 0.0 | 5.02 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.04 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.14 Other | | 0.1184 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 424731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424731 -343.6704 -343.6704 -139.2773 122.21156 -16.662464 -523.38101 -343.6704 0 424800 -343.67274 -343.67274 9.0940403 16.684399 7.8783513 2.7193702 -343.67274 0 424900 -343.67279 -343.67279 0.75404428 0.33529479 1.4921136 0.43472448 -343.67279 0 425000 -343.67279 -343.67279 -0.16852109 -0.091553979 -0.43890978 0.024900487 -343.67279 0 425100 -343.67279 -343.67279 -0.18847472 -0.069140403 -0.1961634 -0.30012036 -343.67279 0 425200 -343.67279 -343.67279 -0.14361712 -0.18513925 0.026502236 -0.27221434 -343.67279 0 425300 -343.67279 -343.67279 -0.10174728 0.030813599 -0.037289894 -0.29876553 -343.67279 0 425399 -343.67279 -343.67279 0.0092523489 0.02826865 0.015397904 -0.015909507 -343.67279 0 Loop time of 0.616154 on 1 procs for 668 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.670399153 -343.672794012 -343.672794012 Force two-norm initial, final = 0.68982 4.91994e-05 Force max component initial, final = 0.648422 3.50101e-05 Final line search alpha, max atom move = 1 3.50101e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45653 | 0.45653 | 0.45653 | 0.0 | 74.09 Neigh | 0.028888 | 0.028888 | 0.028888 | 0.0 | 4.69 Comm | 0.014957 | 0.014957 | 0.014957 | 0.0 | 2.43 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.11 Other | | 0.115 | | | 18.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 425399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425399 -343.717 -343.717 -144.69747 189.28436 -126.41984 -496.95692 -343.717 0 425400 -343.71713 -343.71713 161.07336 306.45872 120.64355 56.117822 -343.71713 0 425500 -343.71933 -343.71933 -11.879192 -2.746826 -6.5541529 -26.336598 -343.71933 0 425600 -343.71935 -343.71935 -0.34882545 -0.44145455 -0.18648628 -0.41853552 -343.71935 0 425700 -343.71935 -343.71935 -0.015033942 -0.067384362 0.074520534 -0.052237997 -343.71935 0 425800 -343.71935 -343.71935 0.068703976 0.01801279 0.045147178 0.14295196 -343.71935 0 425900 -343.71935 -343.71935 0.0066518597 0.0072904226 0.0063149531 0.0063502034 -343.71935 0 426000 -343.71935 -343.71935 0.013924941 0.023595331 -0.001332752 0.019512244 -343.71935 0 426100 -343.71935 -343.71935 0.00043932772 0.00048778553 0.00092258806 -9.2390426e-05 -343.71935 0 426200 -343.71935 -343.71935 -3.1712569e-07 2.4320907e-06 -2.3336931e-06 -1.0497748e-06 -343.71935 0 426269 -343.71935 -343.71935 1.8389591e-08 1.6454702e-08 1.4204714e-08 2.4509357e-08 -343.71935 0 Loop time of 0.594836 on 1 procs for 870 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.716999977 -343.71935155 -343.71935155 Force two-norm initial, final = 0.698124 4.74231e-11 Force max component initial, final = 0.61561 3.03651e-11 Final line search alpha, max atom move = 1 3.03651e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42594 | 0.42594 | 0.42594 | 0.0 | 71.61 Neigh | 0.062733 | 0.062733 | 0.062733 | 0.0 | 10.55 Comm | 0.01835 | 0.01835 | 0.01835 | 0.0 | 3.08 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.04 Modify | 0.021884 | 0.021884 | 0.021884 | 0.0 | 3.68 Other | | 0.06571 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 89 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426269 -343.74142 -343.74142 -42.835609 393.19389 -163.66937 -358.03135 -343.74142 0 426300 -343.74283 -343.74283 -16.355673 13.721146 -36.586315 -26.201849 -343.74283 0 426400 -343.74292 -343.74292 -1.5197535 -3.7130115 0.099309316 -0.94555823 -343.74292 0 426500 -343.74293 -343.74293 0.65121816 2.4035758 0.22924225 -0.6791636 -343.74293 0 426600 -343.74293 -343.74293 -0.017740153 -0.73169525 -0.4681975 1.1466723 -343.74293 0 426700 -343.74293 -343.74293 0.01260365 -0.096666785 0.037326614 0.097151121 -343.74293 0 426800 -343.74293 -343.74293 0.016094442 0.06455994 -0.069514038 0.053237424 -343.74293 0 426900 -343.74293 -343.74293 0.066084927 0.056903377 0.080560242 0.060791161 -343.74293 0 427000 -343.74293 -343.74293 -0.0027399073 0.0020252473 -0.0059890861 -0.0042558832 -343.74293 0 427100 -343.74293 -343.74293 -0.00076038856 8.4348666e-05 -0.0011258158 -0.0012396986 -343.74293 0 427200 -343.74293 -343.74293 -9.0123656e-07 -2.6881527e-06 9.9429798e-07 -1.009855e-06 -343.74293 0 427300 -343.74293 -343.74293 1.3727867e-08 -1.1528931e-09 2.6611042e-08 1.5725452e-08 -343.74293 0 427400 -343.74293 -343.74293 -1.0179079e-09 2.5803313e-09 -1.8869789e-09 -3.747076e-09 -343.74293 0 427473 -343.74293 -343.74293 -6.6655768e-10 -7.5289252e-10 -2.3076746e-09 1.0608941e-09 -343.74293 0 Loop time of 0.538387 on 1 procs for 1204 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 = -343.741417569 -343.742927424 -343.742927424 Force two-norm initial, final = 0.700072 3.4588e-12 Force max component initial, final = 0.487001 2.85906e-12 Final line search alpha, max atom move = 1 2.85906e-12 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42501 | 0.42501 | 0.42501 | 0.0 | 78.94 Neigh | 0.021794 | 0.021794 | 0.021794 | 0.0 | 4.05 Comm | 0.022091 | 0.022091 | 0.022091 | 0.0 | 4.10 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.05 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.19 Other | | 0.06819 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 427473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427473 -343.74318 -343.74318 11.611401 408.81056 -148.4505 -225.52586 -343.74318 0 427500 -343.74383 -343.74383 -11.352929 -1.6574009 -7.4702664 -24.931119 -343.74383 0 427600 -343.74389 -343.74389 -0.4925659 -0.74577642 0.0061980551 -0.73811933 -343.74389 0 427700 -343.74389 -343.74389 -0.32284047 -0.32712428 -0.29682848 -0.34456865 -343.74389 0 427800 -343.74389 -343.74389 0.056906285 0.017865804 0.009296458 0.14355659 -343.74389 0 427900 -343.74389 -343.74389 0.016186244 0.0020622062 0.032969886 0.013526639 -343.74389 0 428000 -343.74389 -343.74389 1.7005515e-06 8.2522766e-07 3.0216616e-06 1.2547651e-06 -343.74389 0 428100 -343.74389 -343.74389 1.5464495e-08 9.2388372e-09 2.2466132e-08 1.4688517e-08 -343.74389 0 428128 -343.74389 -343.74389 3.1881965e-09 -1.7552304e-09 4.4261628e-09 6.8936572e-09 -343.74389 0 Loop time of 0.585838 on 1 procs for 655 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.74317664 -343.74389071 -343.74389071 Force two-norm initial, final = 0.611153 1.34966e-11 Force max component initial, final = 0.506308 8.53924e-12 Final line search alpha, max atom move = 1 8.53924e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44488 | 0.44488 | 0.44488 | 0.0 | 75.94 Neigh | 0.015567 | 0.015567 | 0.015567 | 0.0 | 2.66 Comm | 0.012625 | 0.012625 | 0.012625 | 0.0 | 2.16 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.04 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.11 Other | | 0.1119 | | | 19.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 428128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428128 -343.73211 -343.73211 41.282189 250.17533 -94.576859 -31.751908 -343.73211 0 428200 -343.7324 -343.7324 -3.5560438 0.87078581 -4.0533854 -7.4855318 -343.7324 0 428300 -343.73241 -343.73241 0.5988591 0.31727776 0.73899742 0.74030211 -343.73241 0 428400 -343.73241 -343.73241 -0.14855689 -0.72151838 0.43174906 -0.15590135 -343.73241 0 428500 -343.73241 -343.73241 0.018713818 -0.0090509923 0.082048097 -0.016855651 -343.73241 0 428600 -343.73241 -343.73241 -0.00032982829 -0.0021755294 -0.007094807 0.0082808515 -343.73241 0 428700 -343.73241 -343.73241 -6.3327314e-05 -6.8162148e-05 -5.1144016e-05 -7.0675777e-05 -343.73241 0 428763 -343.73241 -343.73241 -1.4957174e-06 -3.2529266e-06 -1.6275245e-06 3.9329883e-07 -343.73241 0 Loop time of 0.597279 on 1 procs for 635 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.732112453 -343.732408845 -343.732408845 Force two-norm initial, final = 0.33707 8.32323e-09 Force max component initial, final = 0.309833 4.02765e-09 Final line search alpha, max atom move = 1 4.02765e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44043 | 0.44043 | 0.44043 | 0.0 | 73.74 Neigh | 0.05755 | 0.05755 | 0.05755 | 0.0 | 9.64 Comm | 0.023534 | 0.023534 | 0.023534 | 0.0 | 3.94 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.04 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.10 Other | | 0.07495 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428763 -343.71975 -343.71975 55.73047 41.025322 -56.216383 182.38247 -343.71975 0 428800 -343.72035 -343.72035 36.373218 81.220131 18.365065 9.5344586 -343.72035 0 428900 -343.72037 -343.72037 1.125669 1.7451393 -0.34419262 1.9760603 -343.72037 0 429000 -343.72038 -343.72038 -0.14393119 -0.07369809 -0.12544539 -0.23265008 -343.72038 0 429100 -343.72038 -343.72038 -0.19388067 -0.42851372 -0.19908691 0.045958616 -343.72038 0 429200 -343.72038 -343.72038 0.046896501 0.058203828 0.11275631 -0.030270634 -343.72038 0 429300 -343.72038 -343.72038 0.10980233 -0.01081366 0.1067841 0.23343655 -343.72038 0 429400 -343.72038 -343.72038 0.032209797 0.091206115 0.02125021 -0.015826933 -343.72038 0 429421 -343.72038 -343.72038 -0.03231642 -0.085576143 -0.031449424 0.020076306 -343.72038 0 Loop time of 0.606232 on 1 procs for 658 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.719749252 -343.720378447 -343.720378447 Force two-norm initial, final = 0.258066 0.000132878 Force max component initial, final = 0.225883 0.000105994 Final line search alpha, max atom move = 1 0.000105994 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44228 | 0.44228 | 0.44228 | 0.0 | 72.96 Neigh | 0.048032 | 0.048032 | 0.048032 | 0.0 | 7.92 Comm | 0.02878 | 0.02878 | 0.02878 | 0.0 | 4.75 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.04 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.11 Other | | 0.08628 | | | 14.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429421 -343.70065 -343.70065 8.6076426 -227.68683 -46.491648 300.00141 -343.70065 0 429500 -343.7017 -343.7017 -4.3682253 -2.9883736 -5.9862301 -4.1300722 -343.7017 0 429600 -343.70173 -343.70173 0.13909959 0.9872349 0.095252987 -0.66518913 -343.70173 0 429700 -343.70173 -343.70173 -1.3275526 -1.6189206 -0.61880859 -1.7449286 -343.70173 0 429800 -343.70173 -343.70173 -0.004889726 -0.077850385 0.05022885 0.012952356 -343.70173 0 429900 -343.70173 -343.70173 0.024088168 0.02114313 0.018187792 0.032933581 -343.70173 0 430000 -343.70173 -343.70173 -0.00053574841 -0.0012202512 0.0010602399 -0.001447234 -343.70173 0 430100 -343.70173 -343.70173 -0.00019566938 -0.00083819372 0.0010841345 -0.00083294894 -343.70173 0 430200 -343.70173 -343.70173 -1.0362152e-07 -1.9836861e-06 -2.7869725e-06 4.4597941e-06 -343.70173 0 430300 -343.70173 -343.70173 -1.148293e-07 -7.0568008e-08 -1.7211004e-07 -1.0180986e-07 -343.70173 0 430400 -343.70173 -343.70173 -4.4593671e-09 -1.1087249e-08 1.6496756e-08 -1.8787608e-08 -343.70173 0 430473 -343.70173 -343.70173 1.7045884e-08 4.605586e-08 1.0669127e-08 -5.5873339e-09 -343.70173 0 Loop time of 0.978732 on 1 procs for 1052 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.700647607 -343.701727366 -343.701727366 Force two-norm initial, final = 0.484912 7.24099e-11 Force max component initial, final = 0.371583 5.70615e-11 Final line search alpha, max atom move = 1 5.70615e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79868 | 0.79868 | 0.79868 | 0.0 | 81.60 Neigh | 0.019744 | 0.019744 | 0.019744 | 0.0 | 2.02 Comm | 0.021322 | 0.021322 | 0.021322 | 0.0 | 2.18 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.03 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.10 Other | | 0.1377 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 430473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430473 -343.65863 -343.65863 -28.267779 -405.05325 -63.567088 383.817 -343.65863 0 430500 -343.66006 -343.66006 -65.322452 -3.3633917 -105.81147 -86.792493 -343.66006 0 430600 -343.66016 -343.66016 -13.547493 -2.2837863 -20.871449 -17.487243 -343.66016 0 430700 -343.66016 -343.66016 -0.60612522 -1.1240798 -0.50433086 -0.18996496 -343.66016 0 430800 -343.66016 -343.66016 0.027699114 -0.0070942827 -0.037935609 0.12812723 -343.66016 0 430900 -343.66016 -343.66016 -0.0032136048 -0.049432416 0.014779761 0.025011841 -343.66016 0 431000 -343.66016 -343.66016 0.013466097 0.0054329513 0.018187095 0.016778245 -343.66016 0 431100 -343.66016 -343.66016 -8.4916809e-05 -0.0013434211 0.0015427111 -0.00045404042 -343.66016 0 431200 -343.66016 -343.66016 1.248469e-06 3.5748127e-05 2.286598e-05 -5.48687e-05 -343.66016 0 431267 -343.66016 -343.66016 -1.6594088e-08 -9.8384183e-08 1.645366e-09 4.6956552e-08 -343.66016 0 Loop time of 0.744845 on 1 procs for 794 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.65862564 -343.660164277 -343.660164277 Force two-norm initial, final = 0.711319 1.3633e-10 Force max component initial, final = 0.501706 1.21909e-10 Final line search alpha, max atom move = 1 1.21909e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55486 | 0.55486 | 0.55486 | 0.0 | 74.49 Neigh | 0.033099 | 0.033099 | 0.033099 | 0.0 | 4.44 Comm | 0.040572 | 0.040572 | 0.040572 | 0.0 | 5.45 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.04 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.10 Other | | 0.1153 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 431267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431267 -343.58791 -343.58791 28.262265 -360.2862 -82.413312 527.48631 -343.58791 0 431300 -343.59019 -343.59019 7.278211 10.200648 4.1686872 7.4652978 -343.59019 0 431400 -343.59033 -343.59033 1.4650782 3.1020088 -1.4748192 2.768045 -343.59033 0 431500 -343.59034 -343.59034 -0.1399529 -0.14435001 -0.17204076 -0.10346793 -343.59034 0 431600 -343.59034 -343.59034 0.23300209 0.32961041 0.18992055 0.17947531 -343.59034 0 431700 -343.59034 -343.59034 0.0050877811 -0.0043509393 0.016935966 0.0026783162 -343.59034 0 431800 -343.59034 -343.59034 2.1943591e-05 0.00015650589 -8.4034041e-05 -6.6410801e-06 -343.59034 0 431900 -343.59034 -343.59034 3.4400769e-06 4.0622001e-06 1.7192729e-06 4.5387579e-06 -343.59034 0 431927 -343.59034 -343.59034 1.3188568e-07 2.3380234e-07 2.0434178e-08 1.4142051e-07 -343.59034 0 Loop time of 0.645482 on 1 procs for 660 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.587913787 -343.590341357 -343.590341357 Force two-norm initial, final = 0.820289 3.69997e-10 Force max component initial, final = 0.65332 2.89695e-10 Final line search alpha, max atom move = 1 2.89695e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52185 | 0.52185 | 0.52185 | 0.0 | 80.85 Neigh | 0.051748 | 0.051748 | 0.051748 | 0.0 | 8.02 Comm | 0.015982 | 0.015982 | 0.015982 | 0.0 | 2.48 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.04 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.10 Other | | 0.055 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 431927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431927 -343.49829 -343.49829 42.513125 -348.17854 -115.23743 590.95534 -343.49829 0 432000 -343.50103 -343.50103 5.3479357 8.2330875 4.3317579 3.4789619 -343.50103 0 432100 -343.5011 -343.5011 -0.6973639 0.28865932 -1.5351596 -0.84559145 -343.5011 0 432200 -343.5011 -343.5011 0.55430919 0.28961123 0.95508535 0.41823101 -343.5011 0 432300 -343.5011 -343.5011 -0.3585721 -0.29321258 -0.093465107 -0.68903862 -343.5011 0 432400 -343.5011 -343.5011 4.2048232e-05 -0.0036561536 0.00034379986 0.0034384985 -343.5011 0 432500 -343.5011 -343.5011 0.00014793298 7.6109544e-05 0.00020463221 0.00016305719 -343.5011 0 432518 -343.5011 -343.5011 2.2190096e-05 6.2372601e-05 9.1558242e-05 -8.7360555e-05 -343.5011 0 Loop time of 0.545311 on 1 procs for 591 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.498293273 -343.501098092 -343.501098092 Force two-norm initial, final = 0.885567 1.75573e-07 Force max component initial, final = 0.731929 1.13403e-07 Final line search alpha, max atom move = 1 1.13403e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42623 | 0.42623 | 0.42623 | 0.0 | 78.16 Neigh | 0.023296 | 0.023296 | 0.023296 | 0.0 | 4.27 Comm | 0.011478 | 0.011478 | 0.011478 | 0.0 | 2.10 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.09 Other | | 0.08366 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 100 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432518 -343.4036 -343.4036 -9.1975099 -419.51596 -161.27935 553.20278 -343.4036 0 432600 -343.40598 -343.40598 -11.07613 -4.4856274 -12.730236 -16.012528 -343.40598 0 432700 -343.40601 -343.40601 7.3075157 10.435552 14.756216 -3.2692207 -343.40601 0 432800 -343.40601 -343.40601 -0.025466625 -0.10472937 -0.23035458 0.25868407 -343.40601 0 432900 -343.40601 -343.40601 0.034819741 0.074332858 -0.067735838 0.097862204 -343.40601 0 433000 -343.40601 -343.40601 0.009121491 0.011365793 0.028728178 -0.012729498 -343.40601 0 433100 -343.40601 -343.40601 0.013988869 0.0088478573 -0.0046118291 0.037730579 -343.40601 0 433154 -343.40601 -343.40601 0.0061622114 0.00078692596 0.0080024272 0.009697281 -343.40601 0 Loop time of 0.311393 on 1 procs for 636 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 = -343.403595501 -343.406009533 -343.406009533 Force two-norm initial, final = 0.902551 3.56347e-05 Force max component initial, final = 0.685192 1.20064e-05 Final line search alpha, max atom move = 1 1.20064e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23388 | 0.23388 | 0.23388 | 0.0 | 75.11 Neigh | 0.026138 | 0.026138 | 0.026138 | 0.0 | 8.39 Comm | 0.013228 | 0.013228 | 0.013228 | 0.0 | 4.25 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.04 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.19 Other | | 0.03742 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 433154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433154 -343.31327 -343.31327 -26.478567 -426.54806 -165.35443 512.46679 -343.31327 0 433200 -343.3152 -343.3152 0.9498523 35.879761 -46.466683 13.436479 -343.3152 0 433300 -343.31527 -343.31527 -1.1635031 -1.7550306 0.024805542 -1.7602841 -343.31527 0 433400 -343.31527 -343.31527 -0.073494374 -0.17646774 0.034577509 -0.078592896 -343.31527 0 433500 -343.31527 -343.31527 0.015885553 0.15443481 -0.13607477 0.029296627 -343.31527 0 433600 -343.31527 -343.31527 0.00021860889 0.001348348 -0.0041973147 0.0035047934 -343.31527 0 433700 -343.31527 -343.31527 -0.0003847626 -0.00041647608 -0.00052333397 -0.00021447775 -343.31527 0 433800 -343.31527 -343.31527 -1.4020087e-06 -1.8598257e-05 3.4798944e-05 -2.0406713e-05 -343.31527 0 433900 -343.31527 -343.31527 -4.6684649e-07 -5.3149161e-07 -5.0075345e-07 -3.682944e-07 -343.31527 0 433905 -343.31527 -343.31527 2.8689945e-09 -7.1540451e-08 -3.5902348e-08 1.1604978e-07 -343.31527 0 Loop time of 0.362245 on 1 procs for 751 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 = -343.313271196 -343.315269481 -343.315269481 Force two-norm initial, final = 0.867888 3.13973e-10 Force max component initial, final = 0.634738 1.43686e-10 Final line search alpha, max atom move = 1 1.43686e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28082 | 0.28082 | 0.28082 | 0.0 | 77.52 Neigh | 0.022234 | 0.022234 | 0.022234 | 0.0 | 6.14 Comm | 0.014639 | 0.014639 | 0.014639 | 0.0 | 4.04 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.08 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.18 Other | | 0.04363 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 433905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433905 -343.23216 -343.23216 1.2517537 -357.78332 -126.83606 488.37464 -343.23216 0 434000 -343.2339 -343.2339 -7.3013133 -19.824951 -5.4269913 3.3480022 -343.2339 0 434100 -343.23393 -343.23393 -0.2201533 -0.11307662 -0.38173688 -0.16564641 -343.23393 0 434200 -343.23393 -343.23393 -0.39400503 -0.33990606 0.023981584 -0.86609061 -343.23393 0 434300 -343.23393 -343.23393 0.029792472 0.099134971 -0.056871258 0.047113702 -343.23393 0 434400 -343.23393 -343.23393 0.012492316 0.0005737795 0.022895501 0.014007668 -343.23393 0 434500 -343.23393 -343.23393 0.0003868761 0.00075163707 0.00021953764 0.0001894536 -343.23393 0 434600 -343.23393 -343.23393 0.0001205941 0.00018966615 -1.9186394e-05 0.00019130255 -343.23393 0 434700 -343.23393 -343.23393 -1.8105832e-08 -3.2219498e-08 5.8454306e-09 -2.794343e-08 -343.23393 0 434735 -343.23393 -343.23393 -4.5344202e-09 -1.9271676e-09 -1.0814945e-08 -8.6114824e-10 -343.23393 0 Loop time of 0.425107 on 1 procs for 830 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.23216415 -343.233925831 -343.233925831 Force two-norm initial, final = 0.783142 1.67327e-11 Force max component initial, final = 0.604894 1.33956e-11 Final line search alpha, max atom move = 1 1.33956e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32787 | 0.32787 | 0.32787 | 0.0 | 77.13 Neigh | 0.017537 | 0.017537 | 0.017537 | 0.0 | 4.13 Comm | 0.031117 | 0.031117 | 0.031117 | 0.0 | 7.32 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.05 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.17 Other | | 0.04766 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434735 -343.16395 -343.16395 29.622387 -274.17127 -81.519836 444.55826 -343.16395 0 434800 -343.16536 -343.16536 -18.807682 -11.780909 27.628634 -72.270771 -343.16536 0 434900 -343.16539 -343.16539 -1.4934599 -1.8063565 -0.53792062 -2.1361027 -343.16539 0 435000 -343.16539 -343.16539 -0.052339276 -0.078911614 -0.053237809 -0.024868406 -343.16539 0 435100 -343.16539 -343.16539 -0.021897746 -0.028361424 -0.020377679 -0.016954136 -343.16539 0 435200 -343.16539 -343.16539 -0.0030721299 -0.016418415 0.019319238 -0.012117212 -343.16539 0 435209 -343.16539 -343.16539 0.00012207571 -0.00099871233 0.0014580154 -9.3075954e-05 -343.16539 0 Loop time of 0.374176 on 1 procs for 474 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.163951666 -343.165393435 -343.165393435 Force two-norm initial, final = 0.671138 3.15035e-06 Force max component initial, final = 0.550638 1.80601e-06 Final line search alpha, max atom move = 1 1.80601e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31439 | 0.31439 | 0.31439 | 0.0 | 84.02 Neigh | 0.021099 | 0.021099 | 0.021099 | 0.0 | 5.64 Comm | 0.010455 | 0.010455 | 0.010455 | 0.0 | 2.79 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.12 Other | | 0.02769 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 435209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435209 -343.11196 -343.11196 47.390964 -184.10254 -49.721083 375.99651 -343.11196 0 435300 -343.11298 -343.11298 3.8960784 18.450387 -0.82546953 -5.9366825 -343.11298 0 435400 -343.113 -343.113 -1.0288063 -0.57630825 -1.9959402 -0.5141703 -343.113 0 435500 -343.113 -343.113 0.10748399 0.10973666 0.099890436 0.11282488 -343.113 0 435600 -343.113 -343.113 -0.0049434336 -0.025593153 -0.013764431 0.024527284 -343.113 0 435700 -343.113 -343.113 -0.025521631 -0.01577245 -0.042188001 -0.018604443 -343.113 0 435800 -343.113 -343.113 -0.00071252377 0.0016367134 -0.0021978902 -0.0015763946 -343.113 0 435900 -343.113 -343.113 -0.00010926245 -0.00073920564 0.0020692135 -0.0016577952 -343.113 0 435966 -343.113 -343.113 -4.9362152e-05 -7.1285887e-05 -7.5995571e-06 -6.9201011e-05 -343.113 0 Loop time of 0.668524 on 1 procs for 757 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.111963515 -343.112997987 -343.112997987 Force two-norm initial, final = 0.536921 1.50175e-07 Force max component initial, final = 0.465742 8.83195e-08 Final line search alpha, max atom move = 1 8.83195e-08 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48786 | 0.48786 | 0.48786 | 0.0 | 72.98 Neigh | 0.020658 | 0.020658 | 0.020658 | 0.0 | 3.09 Comm | 0.052975 | 0.052975 | 0.052975 | 0.0 | 7.92 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.03 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.11 Other | | 0.1061 | | | 15.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435966 -343.07795 -343.07795 38.34396 -112.53907 -34.85365 262.4246 -343.07795 0 436000 -343.07846 -343.07846 -18.423046 -8.2653306 -10.570508 -36.433299 -343.07846 0 436100 -343.07849 -343.07849 -15.1598 -5.9341222 -19.002907 -20.542371 -343.07849 0 436200 -343.07849 -343.07849 1.9336261 5.0278036 0.32730099 0.44577371 -343.07849 0 436300 -343.07849 -343.07849 -0.17360253 -0.11941575 -0.25840659 -0.14298527 -343.07849 0 436400 -343.07849 -343.07849 -0.0071380442 -0.0028775327 -0.0030775795 -0.01545902 -343.07849 0 436465 -343.07849 -343.07849 0.023423818 0.032603929 0.033129183 0.0045383431 -343.07849 0 Loop time of 0.348972 on 1 procs for 499 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.077952535 -343.078494952 -343.078494952 Force two-norm initial, final = 0.36758 6.17263e-05 Force max component initial, final = 0.325085 4.10421e-05 Final line search alpha, max atom move = 1 4.10421e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27217 | 0.27217 | 0.27217 | 0.0 | 77.99 Neigh | 0.017621 | 0.017621 | 0.017621 | 0.0 | 5.05 Comm | 0.02872 | 0.02872 | 0.02872 | 0.0 | 8.23 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.04 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.14 Other | | 0.02984 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 436465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436465 -343.06182 -343.06182 15.476246 -56.411862 -20.469945 123.31054 -343.06182 0 436500 -343.06196 -343.06196 -1.1247363 1.2620546 -3.1480591 -1.4882044 -343.06196 0 436600 -343.06197 -343.06197 -0.44721148 -1.1265917 -0.90586518 0.69082243 -343.06197 0 436700 -343.06197 -343.06197 -0.013027958 -0.0068443719 0.086949965 -0.11918947 -343.06197 0 436800 -343.06197 -343.06197 -0.0060604822 0.020947825 0.077776828 -0.1169061 -343.06197 0 436900 -343.06197 -343.06197 0.00048063002 -0.00014072455 0.009275396 -0.0076927814 -343.06197 0 437000 -343.06197 -343.06197 0.0011853056 0.00051448356 0.00064220289 0.0023992302 -343.06197 0 437100 -343.06197 -343.06197 -0.0017543211 -0.0016011775 -0.001870939 -0.0017908469 -343.06197 0 437200 -343.06197 -343.06197 -8.536308e-06 -0.00025258116 -0.00023496697 0.0004619392 -343.06197 0 437224 -343.06197 -343.06197 -8.4028036e-06 -9.4023333e-06 -7.0342697e-06 -8.7718076e-06 -343.06197 0 Loop time of 0.720892 on 1 procs for 759 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.061819336 -343.061967837 -343.061967837 Force two-norm initial, final = 0.176294 2.11374e-08 Force max component initial, final = 0.152763 1.16488e-08 Final line search alpha, max atom move = 1 1.16488e-08 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56156 | 0.56156 | 0.56156 | 0.0 | 77.90 Neigh | 0.026301 | 0.026301 | 0.026301 | 0.0 | 3.65 Comm | 0.014274 | 0.014274 | 0.014274 | 0.0 | 1.98 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.04 Modify | 0.016888 | 0.016888 | 0.016888 | 0.0 | 2.34 Other | | 0.1016 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 437224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437224 -343.06307 -343.06307 -0.82947277 3.9079616 1.5200296 -7.9164095 -343.06307 0 437300 -343.06311 -343.06311 1.3463163 3.0365706 0.41947135 0.58290701 -343.06311 0 437400 -343.06311 -343.06311 0.60882255 -0.15569513 1.5022994 0.47986335 -343.06311 0 437500 -343.06311 -343.06311 0.036312214 0.078056445 0.056577453 -0.025697254 -343.06311 0 437600 -343.06311 -343.06311 -0.0034845919 -0.0083744032 -0.0074317645 0.005352392 -343.06311 0 437700 -343.06311 -343.06311 0.004459611 0.0048741415 0.0038368347 0.0046678569 -343.06311 0 437800 -343.06311 -343.06311 -4.8593407e-06 2.1954955e-05 2.1475159e-05 -5.8008135e-05 -343.06311 0 437900 -343.06311 -343.06311 -3.0949626e-05 -8.235414e-05 -3.0892714e-05 2.0397975e-05 -343.06311 0 437966 -343.06311 -343.06311 -4.5820372e-07 -7.4456608e-07 -7.0715885e-07 7.7113779e-08 -343.06311 0 Loop time of 0.369154 on 1 procs for 742 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.063070919 -343.063108565 -343.063108565 Force two-norm initial, final = 0.0260391 1.64914e-09 Force max component initial, final = 0.00980744 9.2242e-10 Final line search alpha, max atom move = 1 9.2242e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29009 | 0.29009 | 0.29009 | 0.0 | 78.58 Neigh | 0.0042958 | 0.0042958 | 0.0042958 | 0.0 | 1.16 Comm | 0.013535 | 0.013535 | 0.013535 | 0.0 | 3.67 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.05 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.18 Other | | 0.06038 | | | 16.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 437966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437966 -343.08175 -343.08175 -16.616724 63.4947 23.53839 -136.88326 -343.08175 0 438000 -343.08192 -343.08192 0.2172378 -1.7596651 1.5427356 0.86864283 -343.08192 0 438100 -343.08193 -343.08193 3.6582425 2.6021753 0.64854433 7.724008 -343.08193 0 438200 -343.08193 -343.08193 -0.030746017 -0.011101911 -0.038861337 -0.042274802 -343.08193 0 438300 -343.08193 -343.08193 -0.0028280644 0.027618547 -0.010079664 -0.026023076 -343.08193 0 438400 -343.08193 -343.08193 -0.00059477648 -0.00065380067 -0.0004874515 -0.00064307728 -343.08193 0 438500 -343.08193 -343.08193 2.6742042e-05 1.6204888e-05 6.05385e-06 5.7967388e-05 -343.08193 0 438600 -343.08193 -343.08193 3.6323216e-09 -2.2383255e-07 4.1156118e-07 -1.7683166e-07 -343.08193 0 438700 -343.08193 -343.08193 2.7590702e-09 6.6811125e-09 -6.1539511e-09 7.7500493e-09 -343.08193 0 438756 -343.08193 -343.08193 -1.775282e-09 -1.1315625e-09 -1.4345728e-09 -2.7597107e-09 -343.08193 0 Loop time of 0.63913 on 1 procs for 790 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.081752129 -343.081930842 -343.081930842 Force two-norm initial, final = 0.195793 4.47619e-12 Force max component initial, final = 0.169581 3.4191e-12 Final line search alpha, max atom move = 1 3.4191e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52524 | 0.52524 | 0.52524 | 0.0 | 82.18 Neigh | 0.01142 | 0.01142 | 0.01142 | 0.0 | 1.79 Comm | 0.039727 | 0.039727 | 0.039727 | 0.0 | 6.22 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.04 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.12 Other | | 0.06177 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 438756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438756 -343.1182 -343.1182 -36.746993 118.5502 38.677657 -267.46884 -343.1182 0 438800 -343.11875 -343.11875 -3.721218 -1.1698885 -1.6211598 -8.3726058 -343.11875 0 438900 -343.11878 -343.11878 -1.2954646 0.70860508 -3.1090406 -1.4859584 -343.11878 0 439000 -343.11878 -343.11878 -0.51524724 -1.0537899 -0.7044449 0.21249313 -343.11878 0 439100 -343.11878 -343.11878 0.044692397 -0.11514694 0.21618328 0.033040857 -343.11878 0 439200 -343.11878 -343.11878 -0.016960115 -0.016584847 -0.036901964 0.0026064645 -343.11878 0 439300 -343.11878 -343.11878 -0.018444905 -0.0077908194 -0.017826763 -0.029717133 -343.11878 0 439390 -343.11878 -343.11878 -0.02701336 -0.034614962 -0.039898477 -0.0065266424 -343.11878 0 Loop time of 0.633101 on 1 procs for 634 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.118197021 -343.11878268 -343.11878268 Force two-norm initial, final = 0.376691 6.8595e-05 Force max component initial, final = 0.331351 4.94246e-05 Final line search alpha, max atom move = 1 4.94246e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50906 | 0.50906 | 0.50906 | 0.0 | 80.41 Neigh | 0.032878 | 0.032878 | 0.032878 | 0.0 | 5.19 Comm | 0.013346 | 0.013346 | 0.013346 | 0.0 | 2.11 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.10 Other | | 0.07702 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439390 -343.17236 -343.17236 -42.017634 188.20307 54.879437 -369.13541 -343.17236 0 439400 -343.17315 -343.17315 12.490784 -7.8654488 15.158252 30.17955 -343.17315 0 439500 -343.17342 -343.17342 -14.683519 -8.3995992 7.2590561 -42.910013 -343.17342 0 439600 -343.17342 -343.17342 -0.39945005 -0.69334149 -0.5460215 0.041012834 -343.17342 0 439700 -343.17342 -343.17342 0.012120296 -0.04549665 0.047654326 0.034203212 -343.17342 0 439800 -343.17342 -343.17342 -0.025349239 -0.01641492 -0.035005014 -0.024627783 -343.17342 0 439900 -343.17342 -343.17342 -2.3246203e-05 -3.1177688e-06 -3.3836584e-05 -3.2784255e-05 -343.17342 0 439989 -343.17342 -343.17342 4.1276896e-05 9.4627702e-05 -8.3758587e-06 3.7578843e-05 -343.17342 0 Loop time of 0.474609 on 1 procs for 599 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.172361976 -343.173421461 -343.173421461 Force two-norm initial, final = 0.53185 1.26799e-07 Force max component initial, final = 0.457272 1.17196e-07 Final line search alpha, max atom move = 1 1.17196e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4049 | 0.4049 | 0.4049 | 0.0 | 85.31 Neigh | 0.018831 | 0.018831 | 0.018831 | 0.0 | 3.97 Comm | 0.012885 | 0.012885 | 0.012885 | 0.0 | 2.71 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.04 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.12 Other | | 0.03724 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 439989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439989 -343.24241 -343.24241 -20.642745 275.48566 87.976538 -425.39043 -343.24241 0 440000 -343.2435 -343.2435 -12.109107 -5.499896 -4.1526881 -26.674737 -343.2435 0 440100 -343.24382 -343.24382 -2.82682 -3.4121608 -2.6475562 -2.4207428 -343.24382 0 440200 -343.24383 -343.24383 0.15852735 0.62167336 -0.44036007 0.29426877 -343.24383 0 440300 -343.24383 -343.24383 0.19944631 -0.12636669 0.43812519 0.28658044 -343.24383 0 440400 -343.24383 -343.24383 0.01852343 -0.001828775 0.048996913 0.0084021513 -343.24383 0 440500 -343.24383 -343.24383 0.0087472071 0.0089015486 0.012166862 0.0051732109 -343.24383 0 440600 -343.24383 -343.24383 0.00013622835 0.00057525742 0.00026171208 -0.00042828445 -343.24383 0 440700 -343.24383 -343.24383 6.5014418e-05 6.4214635e-05 6.2971348e-05 6.785727e-05 -343.24383 0 440741 -343.24383 -343.24383 8.159313e-08 -2.1216489e-07 4.5831627e-07 -1.371991e-09 -343.24383 0 Loop time of 0.749587 on 1 procs for 752 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.242406782 -343.243831419 -343.243831419 Force two-norm initial, final = 0.65234 1.02422e-09 Force max component initial, final = 0.526921 5.67678e-10 Final line search alpha, max atom move = 1 5.67678e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59867 | 0.59867 | 0.59867 | 0.0 | 79.87 Neigh | 0.055199 | 0.055199 | 0.055199 | 0.0 | 7.36 Comm | 0.043138 | 0.043138 | 0.043138 | 0.0 | 5.75 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.04 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.11 Other | | 0.05148 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 99 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440741 -343.32492 -343.32492 13.720354 360.0767 134.44659 -453.36223 -343.32492 0 440800 -343.32652 -343.32652 -20.646599 -40.872863 18.36837 -39.435303 -343.32652 0 440900 -343.32658 -343.32658 -2.8457982 -10.114275 -0.63893518 2.2158152 -343.32658 0 441000 -343.32659 -343.32659 0.29107288 0.47502531 0.81920916 -0.42101583 -343.32659 0 441056 -343.32659 -343.32659 0.011359856 0.019788514 0.014684758 -0.00039370381 -343.32659 0 Loop time of 0.201381 on 1 procs for 315 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 = -343.324918825 -343.326590134 -343.326590134 Force two-norm initial, final = 0.751239 4.61936e-05 Force max component initial, final = 0.561539 2.45026e-05 Final line search alpha, max atom move = 1 2.45026e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13938 | 0.13938 | 0.13938 | 0.0 | 69.21 Neigh | 0.02692 | 0.02692 | 0.02692 | 0.0 | 13.37 Comm | 0.0099227 | 0.0099227 | 0.0099227 | 0.0 | 4.93 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.08 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.19 Other | | 0.02462 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 441056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441056 -343.41634 -343.41634 34.870421 412.48711 164.96872 -472.84457 -343.41634 0 441100 -343.41812 -343.41812 8.7296251 12.901721 2.128328 11.158826 -343.41812 0 441200 -343.41821 -343.41821 -1.9061812 4.5102588 -3.3861259 -6.8426765 -343.41821 0 441300 -343.41822 -343.41822 -0.1807739 -0.17912679 -0.26635289 -0.096842023 -343.41822 0 441400 -343.41822 -343.41822 0.074051919 0.03986209 0.10912875 0.073164921 -343.41822 0 441500 -343.41822 -343.41822 6.1817124e-06 1.2111537e-05 2.5715803e-05 -1.9282202e-05 -343.41822 0 441600 -343.41822 -343.41822 1.0773836e-06 1.2511294e-06 1.3985735e-06 5.824479e-07 -343.41822 0 441700 -343.41822 -343.41822 5.9188417e-09 9.7463649e-09 5.0116204e-09 2.9985398e-09 -343.41822 0 441776 -343.41822 -343.41822 9.7505805e-09 1.1051709e-08 1.1054616e-08 7.145417e-09 -343.41822 0 Loop time of 0.376523 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 = -343.416342544 -343.418215588 -343.418215588 Force two-norm initial, final = 0.81878 2.1688e-11 Force max component initial, final = 0.58566 1.36921e-11 Final line search alpha, max atom move = 1 1.36921e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28499 | 0.28499 | 0.28499 | 0.0 | 75.69 Neigh | 0.025764 | 0.025764 | 0.025764 | 0.0 | 6.84 Comm | 0.016369 | 0.016369 | 0.016369 | 0.0 | 4.35 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.06 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.20 Other | | 0.04845 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 441776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441776 -343.51084 -343.51084 2.7006054 375.85447 148.25504 -516.00769 -343.51084 0 441800 -343.51288 -343.51288 -116.56932 -136.09506 -84.108111 -129.50477 -343.51288 0 441900 -343.51308 -343.51308 2.2890648 2.8274556 1.6570333 2.3827054 -343.51308 0 442000 -343.51309 -343.51309 -0.025206812 0.076717931 -0.015119209 -0.13721916 -343.51309 0 442100 -343.51309 -343.51309 -0.021654852 0.0051301806 -0.082756912 0.012662177 -343.51309 0 442179 -343.51309 -343.51309 0.07391986 0.096853101 0.066100944 0.058805535 -343.51309 0 Loop time of 0.200082 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 = -343.510838086 -343.513089125 -343.513089125 Force two-norm initial, final = 0.830076 0.000170561 Force max component initial, final = 0.639129 0.00011992 Final line search alpha, max atom move = 1 0.00011992 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14942 | 0.14942 | 0.14942 | 0.0 | 74.68 Neigh | 0.01693 | 0.01693 | 0.01693 | 0.0 | 8.46 Comm | 0.008739 | 0.008739 | 0.008739 | 0.0 | 4.37 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.06 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.17 Other | | 0.02453 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 442179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442179 -343.59771 -343.59771 -52.15278 297.24952 101.68834 -555.3962 -343.59771 0 442200 -343.60003 -343.60003 -22.881997 7.9193961 -64.537522 -12.027864 -343.60003 0 442300 -343.60029 -343.60029 16.968915 -2.451916 24.781063 28.577599 -343.60029 0 442400 -343.60031 -343.60031 0.010485613 -2.3062877 -2.5914789 4.9292234 -343.60031 0 442500 -343.60031 -343.60031 0.2470318 0.37001356 0.19619766 0.17488419 -343.60031 0 442600 -343.60031 -343.60031 -0.09078153 -0.069756081 -0.12057853 -0.082009983 -343.60031 0 442700 -343.60031 -343.60031 -0.00096185902 -0.00071399459 -0.0019353463 -0.00023623616 -343.60031 0 442800 -343.60031 -343.60031 -4.4816149e-06 9.9495608e-06 -3.4345502e-06 -1.9959856e-05 -343.60031 0 442900 -343.60031 -343.60031 1.0674864e-09 1.8636098e-08 -1.1878382e-08 -3.5552568e-09 -343.60031 0 443000 -343.60031 -343.60031 -1.9660917e-09 -1.0049593e-09 -2.7257208e-09 -2.1675949e-09 -343.60031 0 443007 -343.60031 -343.60031 5.3890871e-09 -2.5197617e-08 1.6923835e-09 3.9672494e-08 -343.60031 0 Loop time of 0.677609 on 1 procs for 828 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.597713294 -343.600314475 -343.600314475 Force two-norm initial, final = 0.81218 5.89396e-11 Force max component initial, final = 0.687918 4.91556e-11 Final line search alpha, max atom move = 1 4.91556e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54966 | 0.54966 | 0.54966 | 0.0 | 81.12 Neigh | 0.027004 | 0.027004 | 0.027004 | 0.0 | 3.99 Comm | 0.019974 | 0.019974 | 0.019974 | 0.0 | 2.95 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.05 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.14 Other | | 0.07971 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 443007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443007 -343.66455 -343.66455 -14.769462 351.56548 89.177875 -485.05174 -343.66455 0 443100 -343.66669 -343.66669 2.8289537 10.643759 -5.4891074 3.3322095 -343.66669 0 443200 -343.6667 -343.6667 -3.5232024 -1.7793147 -3.2151367 -5.5751559 -343.6667 0 443300 -343.66671 -343.66671 0.41969317 -0.21114618 -0.13214625 1.6023719 -343.66671 0 443400 -343.66671 -343.66671 -0.054250576 0.04600462 -0.12871623 -0.080040114 -343.66671 0 443500 -343.66671 -343.66671 -0.085007684 -0.16129306 -0.024269475 -0.069460522 -343.66671 0 443600 -343.66671 -343.66671 -0.013754657 -0.032905189 0.0083366312 -0.016695414 -343.66671 0 443700 -343.66671 -343.66671 -0.032068746 0.0057363043 -0.065438945 -0.036503595 -343.66671 0 443800 -343.66671 -343.66671 1.1557634e-05 -0.00068482485 -4.2229909e-05 0.00076172766 -343.66671 0 443846 -343.66671 -343.66671 -3.3960045e-08 -9.2185294e-06 8.454007e-06 6.6264231e-07 -343.66671 0 Loop time of 0.440253 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.664549281 -343.666706159 -343.666706159 Force two-norm initial, final = 0.768101 1.80019e-08 Force max component initial, final = 0.600773 1.14131e-08 Final line search alpha, max atom move = 1 1.14131e-08 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34135 | 0.34135 | 0.34135 | 0.0 | 77.53 Neigh | 0.020455 | 0.020455 | 0.020455 | 0.0 | 4.65 Comm | 0.018647 | 0.018647 | 0.018647 | 0.0 | 4.24 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.06 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.21 Other | | 0.05861 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 89 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443846 -343.70367 -343.70367 48.71021 418.67278 85.887877 -358.43002 -343.70367 0 443900 -343.70499 -343.70499 40.723869 62.110185 24.609346 35.452077 -343.70499 0 444000 -343.70504 -343.70504 -8.9412131 -6.2394673 2.0524847 -22.636657 -343.70504 0 444100 -343.70505 -343.70505 -1.0384457 -1.1114742 -1.2825258 -0.72133706 -343.70505 0 444200 -343.70505 -343.70505 -0.10874583 -0.097834151 -0.10746786 -0.12093549 -343.70505 0 444300 -343.70505 -343.70505 -0.00023959875 -0.0020217349 0.003551431 -0.0022484923 -343.70505 0 444400 -343.70505 -343.70505 5.1690057e-06 3.4761299e-06 2.4098277e-06 9.6210595e-06 -343.70505 0 444467 -343.70505 -343.70505 -1.4406266e-08 -5.7326355e-09 3.7739309e-09 -4.1260093e-08 -343.70505 0 Loop time of 0.32351 on 1 procs for 621 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.703669496 -343.705046108 -343.705046108 Force two-norm initial, final = 0.70127 9.79023e-11 Force max component initial, final = 0.518561 5.11225e-11 Final line search alpha, max atom move = 1 5.11225e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2461 | 0.2461 | 0.2461 | 0.0 | 76.07 Neigh | 0.020266 | 0.020266 | 0.020266 | 0.0 | 6.26 Comm | 0.014099 | 0.014099 | 0.014099 | 0.0 | 4.36 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.04 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.19 Other | | 0.0423 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 444467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444467 -343.72184 -343.72184 1.0335486 238.28713 66.477947 -301.66444 -343.72184 0 444500 -343.72286 -343.72286 18.170364 16.44302 0.70572856 37.362344 -343.72286 0 444600 -343.72295 -343.72295 0.32942682 -0.2938058 -0.15337574 1.435462 -343.72295 0 444700 -343.72296 -343.72296 1.8639427 1.2873207 1.7208631 2.5836442 -343.72296 0 444800 -343.72296 -343.72296 0.15940141 0.067763808 0.012510675 0.39792975 -343.72296 0 444900 -343.72296 -343.72296 0.003372193 0.0050930383 0.0030422473 0.0019812933 -343.72296 0 445000 -343.72296 -343.72296 2.884215e-05 0.00011586155 -0.00019030169 0.00016096658 -343.72296 0 445100 -343.72296 -343.72296 -4.0930994e-05 -5.3432766e-05 -4.0246935e-05 -2.9113283e-05 -343.72296 0 445200 -343.72296 -343.72296 7.7311794e-07 2.8042956e-06 2.0975015e-06 -2.5824433e-06 -343.72296 0 445253 -343.72296 -343.72296 -1.581562e-09 5.8723019e-09 -2.1282739e-09 -8.4887139e-09 -343.72296 0 Loop time of 0.598096 on 1 procs for 786 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.72184178 -343.722957817 -343.722957817 Force two-norm initial, final = 0.492853 3.23299e-11 Force max component initial, final = 0.37365 1.05166e-11 Final line search alpha, max atom move = 1 1.05166e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48291 | 0.48291 | 0.48291 | 0.0 | 80.74 Neigh | 0.026262 | 0.026262 | 0.026262 | 0.0 | 4.39 Comm | 0.035098 | 0.035098 | 0.035098 | 0.0 | 5.87 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.04 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.14 Other | | 0.05278 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 445253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445253 -343.73571 -343.73571 -57.024143 -32.072401 69.017234 -208.01726 -343.73571 0 445300 -343.73631 -343.73631 -10.790977 -4.2480104 -34.271927 6.1470072 -343.73631 0 445400 -343.73634 -343.73634 1.2303835 2.1878651 2.5174234 -1.014138 -343.73634 0 445500 -343.73635 -343.73635 0.80026382 0.27063993 1.1301627 0.99998878 -343.73635 0 445600 -343.73635 -343.73635 0.076842479 0.55442586 -0.60211788 0.27821945 -343.73635 0 445700 -343.73635 -343.73635 0.01882859 0.010796393 0.001319646 0.044369731 -343.73635 0 445800 -343.73635 -343.73635 -0.0033543343 -0.014465882 0.0027086718 0.0016942069 -343.73635 0 445900 -343.73635 -343.73635 -0.0023867498 -0.0024335889 -0.0022839883 -0.0024426722 -343.73635 0 446000 -343.73635 -343.73635 -0.0013545247 -0.0019500484 -0.00089007218 -0.0012234537 -343.73635 0 446100 -343.73635 -343.73635 7.5412876e-08 5.2679097e-07 3.9514772e-07 -6.9570006e-07 -343.73635 0 446195 -343.73635 -343.73635 7.2633679e-09 1.323445e-08 5.2998616e-10 8.025668e-09 -343.73635 0 Loop time of 0.878754 on 1 procs for 942 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.735707183 -343.736348544 -343.736348544 Force two-norm initial, final = 0.283486 2.28213e-11 Force max component initial, final = 0.257641 1.63903e-11 Final line search alpha, max atom move = 1 1.63903e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63925 | 0.63925 | 0.63925 | 0.0 | 72.74 Neigh | 0.035814 | 0.035814 | 0.035814 | 0.0 | 4.08 Comm | 0.044064 | 0.044064 | 0.044064 | 0.0 | 5.01 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.03 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.10 Other | | 0.1584 | | | 18.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 446195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446195 -343.74783 -343.74783 -51.657663 -253.36637 102.64979 -4.2563999 -343.74783 0 446200 -343.74791 -343.74791 -41.570415 -97.247414 -7.0529311 -20.410899 -343.74791 0 446300 -343.74815 -343.74815 -0.35754122 -1.7869053 -0.23779957 0.9520812 -343.74815 0 446400 -343.74816 -343.74816 -1.2783416 -2.5043379 1.1613589 -2.4920458 -343.74816 0 446500 -343.74816 -343.74816 -0.033900736 0.054008205 -0.017923664 -0.13778675 -343.74816 0 446600 -343.74816 -343.74816 0.0026678166 -0.0027856146 0.0024313976 0.0083576667 -343.74816 0 446700 -343.74816 -343.74816 0.0028941536 -0.007265109 0.00049434348 0.015453226 -343.74816 0 446800 -343.74816 -343.74816 0.00012829312 5.7683671e-05 0.00010912979 0.0002180659 -343.74816 0 446839 -343.74816 -343.74816 -0.00012905088 -0.00031645032 0.00014909955 -0.00021980188 -343.74816 0 Loop time of 0.703766 on 1 procs for 644 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.747833372 -343.748160411 -343.748160411 Force two-norm initial, final = 0.343054 5.14218e-07 Force max component initial, final = 0.313776 3.91995e-07 Final line search alpha, max atom move = 1 3.91995e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56499 | 0.56499 | 0.56499 | 0.0 | 80.28 Neigh | 0.028064 | 0.028064 | 0.028064 | 0.0 | 3.99 Comm | 0.031839 | 0.031839 | 0.031839 | 0.0 | 4.52 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.10 Other | | 0.07801 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 446839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446839 -343.74398 -343.74398 0.30384676 -395.93343 167.44557 229.3994 -343.74398 0 446900 -343.74486 -343.74486 8.1609261 6.9645565 7.7576699 9.7605518 -343.74486 0 447000 -343.74488 -343.74488 0.32854798 0.47781091 0.48976721 0.018065805 -343.74488 0 447100 -343.74489 -343.74489 0.18950919 0.27782273 0.30461561 -0.013910763 -343.74489 0 447200 -343.74489 -343.74489 0.0112365 -0.37668783 -0.24778546 0.65818279 -343.74489 0 447300 -343.74489 -343.74489 7.6723553e-05 -0.00034077092 -0.00013566766 0.00070660924 -343.74489 0 447400 -343.74489 -343.74489 5.4937751e-07 1.0585425e-06 -4.2084129e-07 1.0104313e-06 -343.74489 0 447500 -343.74489 -343.74489 1.2642638e-08 5.7508234e-08 2.5261957e-08 -4.4842278e-08 -343.74489 0 447600 -343.74489 -343.74489 2.7174031e-08 4.8438889e-08 4.3165474e-08 -1.008227e-08 -343.74489 0 447669 -343.74489 -343.74489 -1.148116e-09 -1.8116152e-09 -6.7870081e-10 -9.5403212e-10 -343.74489 0 Loop time of 0.518197 on 1 procs for 830 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.743984998 -343.744885583 -343.744885583 Force two-norm initial, final = 0.61165 3.43631e-12 Force max component initial, final = 0.49031 2.24464e-12 Final line search alpha, max atom move = 1 2.24464e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3954 | 0.3954 | 0.3954 | 0.0 | 76.30 Neigh | 0.044489 | 0.044489 | 0.044489 | 0.0 | 8.59 Comm | 0.025023 | 0.025023 | 0.025023 | 0.0 | 4.83 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.04 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.15 Other | | 0.05231 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447669 -343.7156 -343.7156 85.709057 -360.28446 201.83404 415.57759 -343.7156 0 447700 -343.71748 -343.71748 15.983875 10.037356 26.400769 11.513501 -343.71748 0 447800 -343.71755 -343.71755 -3.281578 -1.8810142 -4.4789135 -3.4848063 -343.71755 0 447900 -343.71756 -343.71756 0.059064783 -0.42525017 0.94201488 -0.33957036 -343.71756 0 448000 -343.71756 -343.71756 -0.3437731 -0.30503081 -0.21089237 -0.51539611 -343.71756 0 448100 -343.71756 -343.71756 -0.0020831523 0.055355298 -0.025043791 -0.036560964 -343.71756 0 448200 -343.71756 -343.71756 0.018713029 0.030770607 0.024288546 0.0010799354 -343.71756 0 448300 -343.71756 -343.71756 0.0021693561 0.0041082066 0.00090967448 0.0014901872 -343.71756 0 448400 -343.71756 -343.71756 0.001125984 0.00085015758 0.0012369265 0.001290868 -343.71756 0 448425 -343.71756 -343.71756 -8.2010896e-08 -5.0893453e-08 -1.8153736e-07 -1.3601874e-08 -343.71756 0 Loop time of 0.403006 on 1 procs for 756 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.715601676 -343.717563731 -343.717563731 Force two-norm initial, final = 0.743197 6.2205e-09 Force max component initial, final = 0.514647 1.5884e-09 Final line search alpha, max atom move = 1 1.5884e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31656 | 0.31656 | 0.31656 | 0.0 | 78.55 Neigh | 0.023149 | 0.023149 | 0.023149 | 0.0 | 5.74 Comm | 0.015932 | 0.015932 | 0.015932 | 0.0 | 3.95 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.04 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.18 Other | | 0.04647 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 89 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 : 448425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448425 -343.66436 -343.66436 186.65883 -181.07925 162.37912 578.67662 -343.66436 0 448500 -343.66725 -343.66725 -3.7336311 -0.48073701 -1.583335 -9.1368214 -343.66725 0 448600 -343.6673 -343.6673 -0.19363481 1.3887782 0.93075676 -2.9004394 -343.6673 0 448700 -343.6673 -343.6673 -0.38148861 -1.0190475 0.38152531 -0.50694361 -343.6673 0 448800 -343.6673 -343.6673 0.081134038 0.11561505 0.0788966 0.048890467 -343.6673 0 448900 -343.6673 -343.6673 0.0037712345 0.029004567 0.0060755367 -0.0237664 -343.6673 0 449000 -343.6673 -343.6673 -0.00054385167 -0.00076080904 0.00081081725 -0.0016815632 -343.6673 0 449100 -343.6673 -343.6673 -8.3823088e-05 -7.6507483e-05 -0.00010875121 -6.6210573e-05 -343.6673 0 449200 -343.6673 -343.6673 -4.9859047e-09 6.0262756e-09 -1.1021476e-08 -9.9625134e-09 -343.6673 0 449201 -343.6673 -343.6673 8.1219127e-09 -2.8577924e-08 -8.7541618e-08 1.4048528e-07 -343.6673 0 Loop time of 0.44304 on 1 procs for 776 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.664356123 -343.667302924 -343.667302924 Force two-norm initial, final = 0.804539 2.09852e-10 Force max component initial, final = 0.716691 1.73966e-10 Final line search alpha, max atom move = 1 1.73966e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35171 | 0.35171 | 0.35171 | 0.0 | 79.38 Neigh | 0.026893 | 0.026893 | 0.026893 | 0.0 | 6.07 Comm | 0.016794 | 0.016794 | 0.016794 | 0.0 | 3.79 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.05 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.15 Other | | 0.04676 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 449201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449201 -343.6183 -343.6183 -0.12874675 74.857794 -357.60018 282.35615 -343.6183 0 449300 -343.61901 -343.61901 12.518817 8.4174932 13.809699 15.329259 -343.61901 0 449400 -343.61902 -343.61902 0.33290422 -0.017901132 0.44597074 0.57064304 -343.61902 0 449480 -343.61902 -343.61902 0.027011108 0.011085289 0.0011265401 0.068821494 -343.61902 0 Loop time of 0.23657 on 1 procs for 279 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.61830332 -343.61902167 -343.61902167 Force two-norm initial, final = 0.579866 0.00013153 Force max component initial, final = 0.442962 8.523e-05 Final line search alpha, max atom move = 1 8.523e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19367 | 0.19367 | 0.19367 | 0.0 | 81.87 Neigh | 0.017404 | 0.017404 | 0.017404 | 0.0 | 7.36 Comm | 0.0072682 | 0.0072682 | 0.0072682 | 0.0 | 3.07 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.12 Other | | 0.01789 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 449480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449480 -343.53819 -343.53819 76.497143 -250.40836 -84.089777 563.98956 -343.53819 0 449500 -343.54042 -343.54042 92.047695 96.291801 178.35088 1.5004008 -343.54042 0 449600 -343.54071 -343.54071 3.5378858 5.2015616 2.8493599 2.5627358 -343.54071 0 449700 -343.54072 -343.54072 -0.24581445 -1.3309126 -0.011790689 0.60525999 -343.54072 0 449800 -343.54073 -343.54073 -0.022622636 0.099554486 -0.090688479 -0.076733916 -343.54073 0 449900 -343.54073 -343.54073 0.066951139 0.024511532 0.10033941 0.076002479 -343.54073 0 450000 -343.54073 -343.54073 0.016304622 -0.010203123 0.00013093888 0.058986051 -343.54073 0 450005 -343.54073 -343.54073 -0.022026767 -0.016379105 -0.052941868 0.0032406733 -343.54073 0 Loop time of 0.252222 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.538185042 -343.540725319 -343.540725319 Force two-norm initial, final = 0.795806 7.86272e-05 Force max component initial, final = 0.698601 6.55836e-05 Final line search alpha, max atom move = 1 6.55836e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18625 | 0.18625 | 0.18625 | 0.0 | 73.84 Neigh | 0.025172 | 0.025172 | 0.025172 | 0.0 | 9.98 Comm | 0.011209 | 0.011209 | 0.011209 | 0.0 | 4.44 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.06 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.18 Other | | 0.02898 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 450005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450005 -343.4541 -343.4541 -18.147865 -364.64611 -173.31697 483.51949 -343.4541 0 450100 -343.45594 -343.45594 -14.3167 -25.164101 5.1576576 -22.943659 -343.45594 0 450200 -343.45597 -343.45597 1.7443121 2.0015412 1.9094235 1.3219717 -343.45597 0 450300 -343.45597 -343.45597 1.1096419 1.1080644 1.5321654 0.68869595 -343.45597 0 450400 -343.45597 -343.45597 -0.55942191 -0.58171084 -0.78782781 -0.30872707 -343.45597 0 450500 -343.45597 -343.45597 -0.00023804836 0.0010247482 -0.0033712405 0.0016323473 -343.45597 0 450600 -343.45597 -343.45597 -9.4934936e-07 3.3263539e-05 -2.908085e-06 -3.3203502e-05 -343.45597 0 450639 -343.45597 -343.45597 1.2612403e-06 3.4679504e-06 3.8353457e-06 -3.5195753e-06 -343.45597 0 Loop time of 0.56866 on 1 procs for 634 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.454100764 -343.455973631 -343.455973631 Force two-norm initial, final = 0.797439 7.77254e-09 Force max component initial, final = 0.59896 4.75127e-09 Final line search alpha, max atom move = 1 4.75127e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46444 | 0.46444 | 0.46444 | 0.0 | 81.67 Neigh | 0.02865 | 0.02865 | 0.02865 | 0.0 | 5.04 Comm | 0.015527 | 0.015527 | 0.015527 | 0.0 | 2.73 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.12 Other | | 0.05923 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450639 -343.37251 -343.37251 -65.905425 -419.68624 -189.75252 411.72249 -343.37251 0 450700 -343.37383 -343.37383 -10.152617 -15.119066 -12.272452 -3.0663338 -343.37383 0 450800 -343.37386 -343.37386 0.88905979 0.93434262 -0.092424241 1.825261 -343.37386 0 450900 -343.37386 -343.37386 0.37787079 0.53450974 0.39208334 0.20701929 -343.37386 0 451000 -343.37386 -343.37386 -0.0071092388 0.0098372781 -0.023891903 -0.0072730912 -343.37386 0 451100 -343.37386 -343.37386 0.00010681777 0.00032587013 -3.8876549e-05 3.3459721e-05 -343.37386 0 451200 -343.37386 -343.37386 3.1617257e-06 3.3233539e-05 5.873931e-05 -8.2487672e-05 -343.37386 0 451246 -343.37386 -343.37386 6.9509807e-06 -2.1326652e-05 6.5165148e-05 -2.2985554e-05 -343.37386 0 Loop time of 0.665872 on 1 procs for 607 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.372513499 -343.373860394 -343.373860394 Force two-norm initial, final = 0.777599 9.48785e-08 Force max component initial, final = 0.51988 8.07225e-08 Final line search alpha, max atom move = 1 8.07225e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56732 | 0.56732 | 0.56732 | 0.0 | 85.20 Neigh | 0.018889 | 0.018889 | 0.018889 | 0.0 | 2.84 Comm | 0.029733 | 0.029733 | 0.029733 | 0.0 | 4.47 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.09 Other | | 0.04922 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451246 -343.29902 -343.29902 -52.729653 -372.68964 -158.28467 372.78535 -343.29902 0 451300 -343.30007 -343.30007 1.8724767 -0.11775638 1.8930376 3.842149 -343.30007 0 451400 -343.3001 -343.3001 -1.5012609 -2.2817183 -1.1194059 -1.1026585 -343.3001 0 451500 -343.3001 -343.3001 0.20514261 0.17043803 -0.21004392 0.65503371 -343.3001 0 451600 -343.3001 -343.3001 -0.15796698 -0.1589512 0.098018641 -0.41296839 -343.3001 0 451700 -343.3001 -343.3001 -0.028879154 -0.019538819 -0.042058588 -0.025040056 -343.3001 0 451800 -343.3001 -343.3001 -0.0052246154 -0.029667455 -0.0028390613 0.01683267 -343.3001 0 451900 -343.3001 -343.3001 -0.001595021 -0.0081909207 0.0075657373 -0.0041598795 -343.3001 0 452000 -343.3001 -343.3001 -6.6285004e-06 2.4501169e-06 -2.0162156e-05 -2.173462e-06 -343.3001 0 452100 -343.3001 -343.3001 1.4866153e-07 2.2689665e-07 -6.7738234e-08 2.8682617e-07 -343.3001 0 452200 -343.3001 -343.3001 -1.5200785e-08 -1.7321333e-08 -1.342335e-08 -1.4857671e-08 -343.3001 0 452218 -343.3001 -343.3001 -1.4534226e-08 -7.2037915e-09 -2.2183158e-08 -1.4215728e-08 -343.3001 0 Loop time of 0.949846 on 1 procs for 972 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.29902063 -343.300097725 -343.300097725 Force two-norm initial, final = 0.692981 4.07539e-11 Force max component initial, final = 0.46176 2.74778e-11 Final line search alpha, max atom move = 1 2.74778e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71323 | 0.71323 | 0.71323 | 0.0 | 75.09 Neigh | 0.066063 | 0.066063 | 0.066063 | 0.0 | 6.96 Comm | 0.077768 | 0.077768 | 0.077768 | 0.0 | 8.19 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.03 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.10 Other | | 0.09157 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 452218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452218 -343.23765 -343.23765 -24.762488 -288.42662 -116.07491 330.21406 -343.23765 0 452300 -343.23846 -343.23846 -3.2567757 -2.7311176 -5.3565433 -1.6826661 -343.23846 0 452400 -343.23848 -343.23848 -2.9735361 -5.4637416 -1.187715 -2.2691516 -343.23848 0 452500 -343.23848 -343.23848 0.027997114 0.018661368 0.019283993 0.046045982 -343.23848 0 452600 -343.23848 -343.23848 -0.00049855417 0.0021450131 -0.0041694489 0.00052877321 -343.23848 0 452687 -343.23848 -343.23848 8.8833427e-05 0.00018154385 0.000108189 -2.323257e-05 -343.23848 0 Loop time of 0.239601 on 1 procs for 469 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.23764711 -343.238477305 -343.238477305 Force two-norm initial, final = 0.572448 4.06324e-07 Force max component initial, final = 0.409014 2.24912e-07 Final line search alpha, max atom move = 1 2.24912e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18408 | 0.18408 | 0.18408 | 0.0 | 76.83 Neigh | 0.017503 | 0.017503 | 0.017503 | 0.0 | 7.31 Comm | 0.0099335 | 0.0099335 | 0.0099335 | 0.0 | 4.15 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.04 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.18 Other | | 0.02758 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 452687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452687 -343.19198 -343.19198 3.5887647 -189.21482 -72.822936 272.80405 -343.19198 0 452700 -343.19243 -343.19243 -44.395627 -40.639918 -6.1007852 -86.446179 -343.19243 0 452800 -343.19254 -343.19254 -1.0643721 -0.86202636 -1.2793922 -1.0516977 -343.19254 0 452900 -343.19254 -343.19254 0.22180622 0.11208718 0.35307318 0.20025829 -343.19254 0 453000 -343.19254 -343.19254 0.28961822 0.78392707 -0.11066981 0.19559741 -343.19254 0 453100 -343.19254 -343.19254 0.12202265 0.13974069 0.13667416 0.0896531 -343.19254 0 453200 -343.19254 -343.19254 0.021404339 0.0010019186 0.0089384074 0.05427269 -343.19254 0 453300 -343.19254 -343.19254 0.026240351 -0.0025908736 0.02632014 0.054991785 -343.19254 0 453400 -343.19254 -343.19254 0.00019388943 -0.011164509 0.012747675 -0.0010014971 -343.19254 0 453500 -343.19254 -343.19254 4.0692988e-05 0.00040139394 0.00034488422 -0.00062419919 -343.19254 0 453555 -343.19254 -343.19254 -4.6155325e-06 5.4950535e-05 3.1275659e-05 -0.00010007279 -343.19254 0 Loop time of 0.376201 on 1 procs for 868 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 = -343.191977285 -343.192541984 -343.192541984 Force two-norm initial, final = 0.430765 1.47e-07 Force max component initial, final = 0.337903 1.23934e-07 Final line search alpha, max atom move = 1 1.23934e-07 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29663 | 0.29663 | 0.29663 | 0.0 | 78.85 Neigh | 0.016173 | 0.016173 | 0.016173 | 0.0 | 4.30 Comm | 0.015795 | 0.015795 | 0.015795 | 0.0 | 4.20 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.07 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.19 Other | | 0.04661 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453555 -343.16465 -343.16465 14.985309 -99.289394 -36.292587 180.53791 -343.16465 0 453600 -343.16491 -343.16491 4.6902024 -0.043178514 9.1573421 4.9564434 -343.16491 0 453700 -343.16492 -343.16492 0.037059835 0.18284846 0.1516989 -0.22336785 -343.16492 0 453800 -343.16492 -343.16492 -0.13091747 -0.12927942 -0.22102286 -0.042450144 -343.16492 0 453900 -343.16492 -343.16492 -0.0086564372 -0.0078220048 -0.011672236 -0.0064750707 -343.16492 0 454000 -343.16492 -343.16492 -0.00062279237 -0.0067842497 0.0027987748 0.0021170978 -343.16492 0 454018 -343.16492 -343.16492 -0.0059328606 -0.005856195 -0.0085414912 -0.0034008956 -343.16492 0 Loop time of 0.311099 on 1 procs for 463 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.16464707 -343.164922002 -343.164922002 Force two-norm initial, final = 0.266864 1.46805e-05 Force max component initial, final = 0.223624 1.05804e-05 Final line search alpha, max atom move = 1 1.05804e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25643 | 0.25643 | 0.25643 | 0.0 | 82.43 Neigh | 0.015623 | 0.015623 | 0.015623 | 0.0 | 5.02 Comm | 0.0097532 | 0.0097532 | 0.0097532 | 0.0 | 3.14 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.05 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.14 Other | | 0.0287 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 454018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454018 -343.1566 -343.1566 6.1595235 -28.064939 -9.4895591 56.033069 -343.1566 0 454100 -343.15666 -343.15666 3.7391356 4.5667818 0.62543204 6.0251929 -343.15666 0 454200 -343.15666 -343.15666 0.16395258 0.84191876 -0.75467048 0.40460948 -343.15666 0 454300 -343.15666 -343.15666 0.0095706468 0.030800482 0.011371962 -0.013460503 -343.15666 0 454378 -343.15666 -343.15666 4.6068199e-05 -0.00056947268 0.0012545343 -0.00054685697 -343.15666 0 Loop time of 0.355147 on 1 procs for 360 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.156601329 -343.156664096 -343.156664096 Force two-norm initial, final = 0.0842314 2.5567e-06 Force max component initial, final = 0.0694076 1.554e-06 Final line search alpha, max atom move = 1 1.554e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29303 | 0.29303 | 0.29303 | 0.0 | 82.51 Neigh | 0.0068221 | 0.0068221 | 0.0068221 | 0.0 | 1.92 Comm | 0.0067565 | 0.0067565 | 0.0067565 | 0.0 | 1.90 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.03 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.08 Other | | 0.04815 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8638 ave 8638 max 8638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8638 Ave neighs/atom = 74.4655 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 : 454378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454378 -343.16774 -343.16774 -7.7670717 37.641352 13.013483 -73.95605 -343.16774 0 454400 -343.16781 -343.16781 -1.4852553 -3.9914889 -0.86929748 0.40502058 -343.16781 0 454500 -343.16782 -343.16782 0.45009848 0.3846194 0.49252995 0.47314609 -343.16782 0 454600 -343.16782 -343.16782 -0.70098062 -0.75987256 -0.45981911 -0.88325018 -343.16782 0 454700 -343.16782 -343.16782 -0.32416382 -0.3731832 -0.28037099 -0.31893727 -343.16782 0 454800 -343.16782 -343.16782 -0.0072561189 0.0056922094 -0.0060435086 -0.021417057 -343.16782 0 454900 -343.16782 -343.16782 -3.0091189e-05 3.1522399e-05 -5.6968571e-05 -6.4827395e-05 -343.16782 0 454901 -343.16782 -343.16782 3.4132918e-05 6.7367761e-05 1.2161614e-05 2.286938e-05 -343.16782 0 Loop time of 0.517403 on 1 procs for 523 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.167738019 -343.167818709 -343.167818709 Force two-norm initial, final = 0.109471 8.99062e-08 Force max component initial, final = 0.0916095 8.34453e-08 Final line search alpha, max atom move = 1 8.34453e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39802 | 0.39802 | 0.39802 | 0.0 | 76.93 Neigh | 0.014164 | 0.014164 | 0.014164 | 0.0 | 2.74 Comm | 0.03245 | 0.03245 | 0.03245 | 0.0 | 6.27 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.10 Other | | 0.07211 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 454901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454901 -343.19797 -343.19797 -13.748784 109.18547 41.229475 -191.66129 -343.19797 0 455000 -343.19827 -343.19827 -1.3464035 -1.4417128 -1.0563004 -1.5411974 -343.19827 0 455100 -343.19828 -343.19828 -0.98189863 0.55973337 -1.9299723 -1.5754569 -343.19828 0 455200 -343.19828 -343.19828 0.038549039 0.052945658 0.1204242 -0.057722739 -343.19828 0 455300 -343.19828 -343.19828 0.0095403876 0.0083486843 0.0105756 0.0096968785 -343.19828 0 455400 -343.19828 -343.19828 9.5686476e-05 -6.6926229e-05 9.7858103e-05 0.00025612755 -343.19828 0 455437 -343.19828 -343.19828 -8.8708334e-06 -2.1188069e-06 1.4584838e-05 -3.9078531e-05 -343.19828 0 Loop time of 0.608864 on 1 procs for 536 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.197969542 -343.198280041 -343.198280041 Force two-norm initial, final = 0.285776 8.98509e-08 Force max component initial, final = 0.237408 4.84103e-08 Final line search alpha, max atom move = 1 4.84103e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46317 | 0.46317 | 0.46317 | 0.0 | 76.07 Neigh | 0.054747 | 0.054747 | 0.054747 | 0.0 | 8.99 Comm | 0.011289 | 0.011289 | 0.011289 | 0.0 | 1.85 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.08 Other | | 0.07897 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 455437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455437 -343.24618 -343.24618 1.1027615 198.15418 79.161425 -274.00732 -343.24618 0 455500 -343.24675 -343.24675 2.6071931 8.7436839 -3.7186971 2.7965925 -343.24675 0 455600 -343.24677 -343.24677 -0.50251535 -0.37783055 -2.4764121 1.3466966 -343.24677 0 455700 -343.24677 -343.24677 0.086578297 0.081564841 0.077883306 0.10028675 -343.24677 0 455800 -343.24677 -343.24677 0.083037099 0.063139966 0.11149314 0.074478193 -343.24677 0 455900 -343.24677 -343.24677 -0.00042612462 -0.00030995789 -0.00053192038 -0.00043649558 -343.24677 0 456000 -343.24677 -343.24677 -8.3529338e-05 -7.9807309e-05 -7.910664e-05 -9.1674066e-05 -343.24677 0 456100 -343.24677 -343.24677 1.2269159e-08 -8.5722291e-08 -9.7526341e-08 2.2005611e-07 -343.24677 0 456122 -343.24677 -343.24677 -4.5011846e-07 -6.8485611e-07 -4.3473465e-07 -2.3076463e-07 -343.24677 0 Loop time of 0.509237 on 1 procs for 685 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.246178082 -343.246771683 -343.246771683 Force two-norm initial, final = 0.439693 1.04538e-09 Force max component initial, final = 0.339399 8.48161e-10 Final line search alpha, max atom move = 1 8.48161e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3544 | 0.3544 | 0.3544 | 0.0 | 69.59 Neigh | 0.066089 | 0.066089 | 0.066089 | 0.0 | 12.98 Comm | 0.01412 | 0.01412 | 0.01412 | 0.0 | 2.77 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.03 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.12 Other | | 0.07383 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 456122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456122 -343.30961 -343.30961 32.773764 294.45778 123.1521 -319.28859 -343.30961 0 456200 -343.31042 -343.31042 -17.348455 -6.1371464 -20.760943 -25.147276 -343.31042 0 456300 -343.31043 -343.31043 -5.5746353 8.2405028 -15.354923 -9.6094856 -343.31043 0 456400 -343.31043 -343.31043 -0.013030489 -0.044128587 0.036229494 -0.031192375 -343.31043 0 456500 -343.31043 -343.31043 -0.0029965421 -0.0055638625 -0.0036554707 0.00022970703 -343.31043 0 456600 -343.31043 -343.31043 2.4460339e-05 9.1842711e-06 -8.7207896e-06 7.2917536e-05 -343.31043 0 456700 -343.31043 -343.31043 3.098053e-06 1.4112143e-07 8.7202141e-06 4.3282352e-07 -343.31043 0 456800 -343.31043 -343.31043 -2.9642897e-09 -3.1464442e-08 6.0743749e-08 -3.8172175e-08 -343.31043 0 456900 -343.31043 -343.31043 -1.1369171e-08 7.3185092e-09 -1.335317e-08 -2.8072853e-08 -343.31043 0 456987 -343.31043 -343.31043 -5.8035e-10 -3.2727775e-10 3.8157644e-10 -1.7953487e-09 -343.31043 0 Loop time of 0.610315 on 1 procs for 865 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.309608764 -343.310433432 -343.310433432 Force two-norm initial, final = 0.569186 2.56441e-12 Force max component initial, final = 0.395479 2.22431e-12 Final line search alpha, max atom move = 1 2.22431e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46499 | 0.46499 | 0.46499 | 0.0 | 76.19 Neigh | 0.016876 | 0.016876 | 0.016876 | 0.0 | 2.77 Comm | 0.048066 | 0.048066 | 0.048066 | 0.0 | 7.88 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.03 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.13 Other | | 0.07937 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 456987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456987 -343.38463 -343.38463 64.215412 375.35126 166.32605 -349.03107 -343.38463 0 457000 -343.38549 -343.38549 -63.093817 85.765455 -112.24353 -162.80338 -343.38549 0 457100 -343.38564 -343.38564 7.8137642 11.656254 -6.0806762 17.865715 -343.38564 0 457200 -343.38566 -343.38566 0.115418 0.12870377 0.047767537 0.16978269 -343.38566 0 457300 -343.38566 -343.38566 0.16067479 -0.079755393 0.25359107 0.30818868 -343.38566 0 457400 -343.38566 -343.38566 -0.12988488 -0.28264844 0.055092207 -0.16209841 -343.38566 0 457500 -343.38566 -343.38566 -0.044680821 0.050168589 -0.10147306 -0.082737994 -343.38566 0 457600 -343.38566 -343.38566 0.00020601006 1.2422746e-05 0.0012808166 -0.00067520916 -343.38566 0 457700 -343.38566 -343.38566 -0.0002698504 -0.0011170737 0.00059379335 -0.00028627081 -343.38566 0 457800 -343.38566 -343.38566 -2.0181684e-08 7.2871674e-08 6.1806424e-08 -1.9522315e-07 -343.38566 0 457900 -343.38566 -343.38566 -6.6688559e-09 -3.6906536e-10 -2.1602766e-08 1.9652638e-09 -343.38566 0 458000 -343.38566 -343.38566 -3.0762016e-08 -1.9166502e-08 -4.7628973e-08 -2.5490575e-08 -343.38566 0 458041 -343.38566 -343.38566 -2.000981e-09 -6.417621e-09 -4.1362589e-09 4.5509368e-09 -343.38566 0 Loop time of 0.971733 on 1 procs for 1054 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.384634121 -343.385656573 -343.385656573 Force two-norm initial, final = 0.677553 1.46025e-11 Force max component initial, final = 0.464925 7.94722e-12 Final line search alpha, max atom move = 1 7.94722e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72935 | 0.72935 | 0.72935 | 0.0 | 75.06 Neigh | 0.049785 | 0.049785 | 0.049785 | 0.0 | 5.12 Comm | 0.020684 | 0.020684 | 0.020684 | 0.0 | 2.13 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.04 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.10 Other | | 0.1705 | | | 17.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 458041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458041 -343.46718 -343.46718 68.265803 400.43858 187.98041 -383.62159 -343.46718 0 458100 -343.46841 -343.46841 0.4252316 0.86945065 2.5612964 -2.1550523 -343.46841 0 458200 -343.46844 -343.46844 -2.2914815 -3.3084157 -0.14355199 -3.4224767 -343.46844 0 458300 -343.46844 -343.46844 -0.084791968 -0.049312643 0.12875106 -0.33381432 -343.46844 0 458400 -343.46844 -343.46844 -0.012827577 -0.011189649 -0.011026324 -0.016266758 -343.46844 0 458500 -343.46844 -343.46844 9.7330738e-09 2.4080774e-08 4.4486827e-08 -3.9368379e-08 -343.46844 0 458576 -343.46844 -343.46844 -2.1931532e-08 -7.456664e-08 -8.0510768e-09 1.6823119e-08 -343.46844 0 Loop time of 0.282404 on 1 procs for 535 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.467179928 -343.468444419 -343.468444419 Force two-norm initial, final = 0.736775 9.72518e-11 Force max component initial, final = 0.49602 9.23413e-11 Final line search alpha, max atom move = 1 9.23413e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22228 | 0.22228 | 0.22228 | 0.0 | 78.71 Neigh | 0.020544 | 0.020544 | 0.020544 | 0.0 | 7.27 Comm | 0.010422 | 0.010422 | 0.010422 | 0.0 | 3.69 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.05 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.16 Other | | 0.02856 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 458576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458576 -343.55081 -343.55081 6.2768337 314.98665 157.62478 -453.78093 -343.55081 0 458600 -343.55237 -343.55237 -54.928825 19.331443 -110.67554 -73.442372 -343.55237 0 458700 -343.55254 -343.55254 -11.093142 -6.5425416 4.4689626 -31.205846 -343.55254 0 458800 -343.55255 -343.55255 -0.30619201 -1.2763209 -0.26947006 0.62721494 -343.55255 0 458900 -343.55255 -343.55255 -0.016100048 0.074423957 -0.1124021 -0.010322003 -343.55255 0 459000 -343.55255 -343.55255 -0.0089030892 -0.021083785 -0.0096642842 0.0040388018 -343.55255 0 459100 -343.55255 -343.55255 0.0017240299 0.0016847689 0.0016836895 0.0018036314 -343.55255 0 459200 -343.55255 -343.55255 2.5751345e-05 2.8655175e-05 2.1103491e-05 2.7495367e-05 -343.55255 0 459300 -343.55255 -343.55255 9.9355125e-08 7.0005451e-07 1.6931505e-07 -5.7130419e-07 -343.55255 0 459400 -343.55255 -343.55255 1.6736962e-08 -8.7104936e-09 4.2394778e-08 1.6526602e-08 -343.55255 0 459439 -343.55255 -343.55255 5.728968e-10 5.2700723e-10 1.5479648e-09 -3.5628161e-10 -343.55255 0 Loop time of 0.584798 on 1 procs for 863 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.550807893 -343.552553871 -343.552553871 Force two-norm initial, final = 0.728232 3.77475e-12 Force max component initial, final = 0.562127 1.91749e-12 Final line search alpha, max atom move = 1 1.91749e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46215 | 0.46215 | 0.46215 | 0.0 | 79.03 Neigh | 0.036577 | 0.036577 | 0.036577 | 0.0 | 6.25 Comm | 0.020864 | 0.020864 | 0.020864 | 0.0 | 3.57 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.04 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.15 Other | | 0.06413 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 459439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459439 -343.62602 -343.62602 -81.631172 200.4349 76.19731 -521.52573 -343.62602 0 459500 -343.62825 -343.62825 -10.180048 -17.769722 2.0645338 -14.834957 -343.62825 0 459600 -343.62831 -343.62831 0.76293377 -1.2385724 1.9873556 1.5400181 -343.62831 0 459700 -343.62831 -343.62831 0.057161162 0.077704947 0.070815616 0.022962925 -343.62831 0 459800 -343.62831 -343.62831 -0.071753259 -0.41655944 0.021655271 0.17964439 -343.62831 0 459900 -343.62831 -343.62831 -0.026764776 -0.038907538 0.0051931262 -0.046579916 -343.62831 0 460000 -343.62831 -343.62831 -0.0024555582 -0.0018277047 -0.0027107894 -0.0028281805 -343.62831 0 460100 -343.62831 -343.62831 6.1921212e-05 0.00010136306 -0.0008466756 0.00093107617 -343.62831 0 460200 -343.62831 -343.62831 1.0824079e-08 3.2062351e-08 -9.1226288e-08 9.1636176e-08 -343.62831 0 460254 -343.62831 -343.62831 4.7824506e-08 4.6303627e-08 4.1979379e-08 5.5190512e-08 -343.62831 0 Loop time of 0.747238 on 1 procs for 815 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.626015238 -343.628307568 -343.628307568 Force two-norm initial, final = 0.72063 1.07854e-10 Force max component initial, final = 0.646057 6.83872e-11 Final line search alpha, max atom move = 1 6.83872e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59349 | 0.59349 | 0.59349 | 0.0 | 79.42 Neigh | 0.053043 | 0.053043 | 0.053043 | 0.0 | 7.10 Comm | 0.019307 | 0.019307 | 0.019307 | 0.0 | 2.58 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.03 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.12 Other | | 0.08026 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 460254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460254 -343.68335 -343.68335 -89.282864 232.92658 -4.3721157 -496.40306 -343.68335 0 460300 -343.68548 -343.68548 -38.938839 -34.240869 -71.056622 -11.519025 -343.68548 0 460400 -343.68556 -343.68556 3.2233174 2.0661646 4.5547446 3.049043 -343.68556 0 460500 -343.68557 -343.68557 0.71649718 0.40623552 0.94089501 0.802361 -343.68557 0 460600 -343.68557 -343.68557 -0.0684289 -0.10632649 -0.060995891 -0.037964319 -343.68557 0 460700 -343.68557 -343.68557 9.573993e-05 0.00066417775 -7.7665827e-05 -0.00029929213 -343.68557 0 460800 -343.68557 -343.68557 1.5868056e-06 -6.2763995e-07 2.9679456e-06 2.4201112e-06 -343.68557 0 460900 -343.68557 -343.68557 2.1043729e-09 9.6822404e-09 1.3007994e-08 -1.6377116e-08 -343.68557 0 461000 -343.68557 -343.68557 -5.6011058e-09 1.5080716e-08 -1.0662053e-08 -2.122198e-08 -343.68557 0 461074 -343.68557 -343.68557 -1.3224667e-09 -3.1195314e-09 1.6853396e-10 -1.0164025e-09 -343.68557 0 Loop time of 0.566087 on 1 procs for 820 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.68334862 -343.685570918 -343.685570918 Force two-norm initial, final = 0.699862 4.40197e-12 Force max component initial, final = 0.614901 3.86259e-12 Final line search alpha, max atom move = 1 3.86259e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44904 | 0.44904 | 0.44904 | 0.0 | 79.32 Neigh | 0.037399 | 0.037399 | 0.037399 | 0.0 | 6.61 Comm | 0.018952 | 0.018952 | 0.018952 | 0.0 | 3.35 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.06 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.16 Other | | 0.05945 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 461074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461074 -343.71622 -343.71622 -10.257616 401.41502 -60.133321 -372.05455 -343.71622 0 461100 -343.71761 -343.71761 21.651443 25.862265 43.273096 -4.1810306 -343.71761 0 461200 -343.71773 -343.71773 0.3020454 2.5324021 -2.0401433 0.41387741 -343.71773 0 461300 -343.71775 -343.71775 0.24022903 0.23002526 0.18153399 0.30912784 -343.71775 0 461400 -343.71775 -343.71775 0.007862746 0.014475352 0.015610205 -0.0064973195 -343.71775 0 461500 -343.71775 -343.71775 3.2260277e-05 4.8574494e-05 5.5647705e-05 -7.4413677e-06 -343.71775 0 461600 -343.71775 -343.71775 6.1406112e-07 3.6729295e-07 8.3843665e-07 6.3645375e-07 -343.71775 0 461700 -343.71775 -343.71775 5.9555312e-10 -1.1732833e-09 -6.6361007e-10 3.6235528e-09 -343.71775 0 461723 -343.71775 -343.71775 2.665594e-09 1.1881342e-11 2.9664525e-09 5.0184482e-09 -343.71775 0 Loop time of 0.535577 on 1 procs for 649 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.716223861 -343.717747301 -343.717747301 Force two-norm initial, final = 0.693801 7.37189e-12 Force max component initial, final = 0.497201 6.21758e-12 Final line search alpha, max atom move = 1 6.21758e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43308 | 0.43308 | 0.43308 | 0.0 | 80.86 Neigh | 0.027806 | 0.027806 | 0.027806 | 0.0 | 5.19 Comm | 0.034759 | 0.034759 | 0.034759 | 0.0 | 6.49 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.04 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.13 Other | | 0.03898 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 101 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461723 -343.7254 -343.7254 8.1660945 381.23045 -84.870446 -271.86172 -343.7254 0 461800 -343.72632 -343.72632 -8.5799322 -3.7870565 -5.1192163 -16.833524 -343.72632 0 461900 -343.72635 -343.72635 -0.039686359 -0.10380137 -1.8125606 1.7973029 -343.72635 0 462000 -343.72635 -343.72635 0.13613943 0.1510657 -0.040120002 0.2974726 -343.72635 0 462100 -343.72635 -343.72635 0.040931275 -0.0025656949 0.090194882 0.035164638 -343.72635 0 462188 -343.72635 -343.72635 -0.00012444253 -0.003473804 0.0020688362 0.0010316402 -343.72635 0 Loop time of 0.547161 on 1 procs for 465 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.72540248 -343.726353359 -343.726353359 Force two-norm initial, final = 0.595778 8.26457e-06 Force max component initial, final = 0.472188 4.30041e-06 Final line search alpha, max atom move = 1 4.30041e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44528 | 0.44528 | 0.44528 | 0.0 | 81.38 Neigh | 0.036109 | 0.036109 | 0.036109 | 0.0 | 6.60 Comm | 0.012235 | 0.012235 | 0.012235 | 0.0 | 2.24 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.10 Other | | 0.0529 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462188 -343.72363 -343.72363 -7.9414537 174.69366 -53.902051 -144.61597 -343.72363 0 462200 -343.72387 -343.72387 29.114719 41.225959 19.411297 26.7069 -343.72387 0 462300 -343.72398 -343.72398 -8.9142543 -9.4992319 -9.0523402 -8.1911906 -343.72398 0 462400 -343.72399 -343.72399 -0.45351912 -0.1993917 -1.3130834 0.15191778 -343.72399 0 462500 -343.72399 -343.72399 0.075740802 -0.036284228 0.4478526 -0.18434597 -343.72399 0 462600 -343.72399 -343.72399 0.0017458489 0.0043207784 -0.0033816698 0.0042984379 -343.72399 0 462700 -343.72399 -343.72399 -0.00037789141 -0.00048987145 -0.0003169984 -0.00032680437 -343.72399 0 462800 -343.72399 -343.72399 1.4805232e-08 -4.6117145e-07 6.9143086e-07 -1.8584371e-07 -343.72399 0 462900 -343.72399 -343.72399 5.7670862e-09 2.9415071e-09 -3.0750782e-09 1.743483e-08 -343.72399 0 463000 -343.72399 -343.72399 2.4782569e-09 2.8472927e-09 2.6574623e-09 1.9300156e-09 -343.72399 0 463020 -343.72399 -343.72399 2.3227138e-09 -9.6724514e-10 2.526549e-09 5.4088374e-09 -343.72399 0 Loop time of 0.944361 on 1 procs for 832 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.723629654 -343.723989162 -343.723989162 Force two-norm initial, final = 0.293229 7.55562e-12 Force max component initial, final = 0.216365 6.6996e-12 Final line search alpha, max atom move = 1 6.6996e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70551 | 0.70551 | 0.70551 | 0.0 | 74.71 Neigh | 0.048039 | 0.048039 | 0.048039 | 0.0 | 5.09 Comm | 0.034546 | 0.034546 | 0.034546 | 0.0 | 3.66 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.03 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.09 Other | | 0.1551 | | | 16.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 463020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463020 -343.72223 -343.72223 26.598347 -28.603561 24.461078 83.937525 -343.72223 0 463100 -343.72274 -343.72274 4.4326937 -5.4152882 7.8929341 10.820435 -343.72274 0 463200 -343.72275 -343.72275 5.4184221 -5.6631611 7.3223652 14.596062 -343.72275 0 463300 -343.72275 -343.72275 -0.10404909 -0.12449268 0.14398193 -0.33163651 -343.72275 0 463400 -343.72275 -343.72275 -0.17922114 -0.21280334 -0.17200323 -0.15285684 -343.72275 0 463500 -343.72275 -343.72275 -0.0072531469 -0.0001846615 -0.01612048 -0.0054542994 -343.72275 0 463600 -343.72275 -343.72275 -0.0029438074 -0.0058040434 -0.00011655978 -0.002910819 -343.72275 0 463700 -343.72275 -343.72275 -0.007732004 0.0068542952 -0.0068464893 -0.023203818 -343.72275 0 463800 -343.72275 -343.72275 1.4575257e-05 -0.00036061816 -0.00031877429 0.00072311822 -343.72275 0 463828 -343.72275 -343.72275 0.0010702254 0.00085549793 0.0011772097 0.0011779685 -343.72275 0 Loop time of 0.932926 on 1 procs for 808 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.722227414 -343.722752911 -343.722752911 Force two-norm initial, final = 0.1389 2.32518e-06 Force max component initial, final = 0.103955 1.45887e-06 Final line search alpha, max atom move = 1 1.45887e-06 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7659 | 0.7659 | 0.7659 | 0.0 | 82.10 Neigh | 0.033869 | 0.033869 | 0.033869 | 0.0 | 3.63 Comm | 0.036401 | 0.036401 | 0.036401 | 0.0 | 3.90 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.03 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.10 Other | | 0.09553 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 463828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463828 -343.71465 -343.71465 22.713087 -260.64656 66.611193 262.17463 -343.71465 0 463900 -343.71556 -343.71556 9.5408863 13.989407 3.916267 10.716985 -343.71556 0 464000 -343.71558 -343.71558 0.64582897 0.55076758 0.62949094 0.75722838 -343.71558 0 464100 -343.71558 -343.71558 -0.36615205 -0.55283885 -0.41820656 -0.12741074 -343.71558 0 464200 -343.71558 -343.71558 -0.017557187 0.0072286896 -0.025923006 -0.033977244 -343.71558 0 464300 -343.71558 -343.71558 -0.018574865 -0.0067794206 -0.031405753 -0.017539422 -343.71558 0 464400 -343.71558 -343.71558 3.4557343e-05 0.00024059521 0.00060177108 -0.00073869426 -343.71558 0 464469 -343.71558 -343.71558 -4.6959575e-05 -1.4028262e-05 -3.2629042e-05 -9.4221423e-05 -343.71558 0 Loop time of 0.583337 on 1 procs for 641 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.714648473 -343.715578881 -343.715578881 Force two-norm initial, final = 0.47718 1.25531e-07 Force max component initial, final = 0.324709 1.16677e-07 Final line search alpha, max atom move = 1 1.16677e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44633 | 0.44633 | 0.44633 | 0.0 | 76.51 Neigh | 0.021518 | 0.021518 | 0.021518 | 0.0 | 3.69 Comm | 0.05285 | 0.05285 | 0.05285 | 0.0 | 9.06 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.13 Other | | 0.06172 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 464469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464469 -343.68533 -343.68533 0.43349903 -407.00199 49.244766 359.05772 -343.68533 0 464500 -343.68672 -343.68672 -18.332469 5.604042 -18.587631 -42.013819 -343.68672 0 464600 -343.68679 -343.68679 -0.53281718 0.029221295 -1.2243022 -0.40337059 -343.68679 0 464700 -343.6868 -343.6868 0.44375047 0.61450108 1.5670734 -0.85032303 -343.6868 0 464800 -343.6868 -343.6868 -0.000135333 0.0072528888 -0.0054875669 -0.0021713209 -343.6868 0 464900 -343.6868 -343.6868 -0.013055849 -0.013946212 -0.010066316 -0.01515502 -343.6868 0 465000 -343.6868 -343.6868 -0.0014077176 0.0020321315 -0.0053118309 -0.00094345331 -343.6868 0 465100 -343.6868 -343.6868 -0.00056288425 0.0025903005 -0.0032772771 -0.0010016761 -343.6868 0 465182 -343.6868 -343.6868 -0.00012411263 -4.7609514e-05 -0.0001902619 -0.00013446647 -343.6868 0 Loop time of 0.522848 on 1 procs for 713 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.685329628 -343.686800343 -343.686800343 Force two-norm initial, final = 0.689575 4.02876e-07 Force max component initial, final = 0.504101 2.35599e-07 Final line search alpha, max atom move = 1 2.35599e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42092 | 0.42092 | 0.42092 | 0.0 | 80.51 Neigh | 0.021269 | 0.021269 | 0.021269 | 0.0 | 4.07 Comm | 0.019614 | 0.019614 | 0.019614 | 0.0 | 3.75 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.05 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.16 Other | | 0.05991 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 465182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465182 -343.62838 -343.62838 69.245627 -308.00849 2.9702626 512.7751 -343.62838 0 465200 -343.63043 -343.63043 0.699133 6.6452953 -10.500491 5.9525951 -343.63043 0 465300 -343.63071 -343.63071 -3.9357785 -1.2130944 -7.2801223 -3.3141187 -343.63071 0 465400 -343.63071 -343.63071 0.45431799 0.31296629 0.117713 0.93227469 -343.63071 0 465500 -343.63071 -343.63071 0.97249716 1.1967632 0.73198776 0.98874048 -343.63071 0 465600 -343.63071 -343.63071 0.038038379 0.077188237 0.044996705 -0.0080698051 -343.63071 0 465700 -343.63071 -343.63071 0.039088413 0.10943718 0.011423598 -0.0035955393 -343.63071 0 465774 -343.63071 -343.63071 0.011729119 0.020117232 -0.004025574 0.0190957 -343.63071 0 Loop time of 0.415057 on 1 procs for 592 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.628376192 -343.63071374 -343.63071374 Force two-norm initial, final = 0.764004 3.84321e-05 Force max component initial, final = 0.635102 2.49273e-05 Final line search alpha, max atom move = 1 2.49273e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30379 | 0.30379 | 0.30379 | 0.0 | 73.19 Neigh | 0.0281 | 0.0281 | 0.0281 | 0.0 | 6.77 Comm | 0.015242 | 0.015242 | 0.015242 | 0.0 | 3.67 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.05 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.16 Other | | 0.06707 | | | 16.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465774 -343.55074 -343.55074 80.16931 -262.76048 -74.226244 577.49465 -343.55074 0 465800 -343.55321 -343.55321 -0.5641371 -3.6951703 7.9588797 -5.9561207 -343.55321 0 465900 -343.5534 -343.5534 11.84075 8.2867152 10.945485 16.29005 -343.5534 0 466000 -343.55341 -343.55341 -0.23791347 -0.203049 -0.54785606 0.037164661 -343.55341 0 466100 -343.55341 -343.55341 -0.012988004 0.21547248 0.15122773 -0.40566422 -343.55341 0 466200 -343.55341 -343.55341 0.015481089 0.041948661 0.021126767 -0.01663216 -343.55341 0 466300 -343.55341 -343.55341 0.030404715 0.0300535 0.021937448 0.039223197 -343.55341 0 466400 -343.55341 -343.55341 0.00041995381 0.00027472354 -0.020685923 0.021671061 -343.55341 0 466500 -343.55341 -343.55341 0.00031901049 0.00084186843 0.0034934314 -0.0033782683 -343.55341 0 466544 -343.55341 -343.55341 0.00096594926 0.0010327972 -0.00022592541 0.002090976 -343.55341 0 Loop time of 0.700963 on 1 procs for 770 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.550739689 -343.553411668 -343.553411668 Force two-norm initial, final = 0.81646 3.19054e-06 Force max component initial, final = 0.71529 2.58911e-06 Final line search alpha, max atom move = 1 2.58911e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4935 | 0.4935 | 0.4935 | 0.0 | 70.40 Neigh | 0.077825 | 0.077825 | 0.077825 | 0.0 | 11.10 Comm | 0.03355 | 0.03355 | 0.03355 | 0.0 | 4.79 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.04 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.12 Other | | 0.09495 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 466544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466544 -343.46376 -343.46376 8.0149786 -352.12286 -154.74538 530.91318 -343.46376 0 466600 -343.46592 -343.46592 2.0666553 10.884563 0.81971157 -5.5043086 -343.46592 0 466700 -343.46599 -343.46599 6.0202982 10.366837 -9.7636157 17.457673 -343.46599 0 466800 -343.466 -343.466 -0.21591615 -1.5010562 1.9674863 -1.1141785 -343.466 0 466900 -343.466 -343.466 0.28175298 0.39249678 0.13842126 0.31434089 -343.466 0 467000 -343.466 -343.466 -0.021146426 -0.05555396 0.064893184 -0.072778502 -343.466 0 467100 -343.466 -343.466 -0.0041554006 0.0060282747 -0.0071510919 -0.011343385 -343.466 0 467200 -343.466 -343.466 -0.05390185 -0.074613172 -0.028627449 -0.05846493 -343.466 0 467300 -343.466 -343.466 0.0017230667 0.0097219697 0.014961673 -0.019514443 -343.466 0 467400 -343.466 -343.466 -0.00026632404 -0.00025115451 -0.00020698187 -0.00034083575 -343.466 0 467500 -343.466 -343.466 -5.6211399e-05 5.6142886e-05 -0.00019735489 -2.7422191e-05 -343.466 0 467567 -343.466 -343.466 2.1920868e-06 3.5324554e-05 -5.1542704e-05 2.279441e-05 -343.466 0 Loop time of 1.00368 on 1 procs for 1023 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.463755523 -343.465996496 -343.465996496 Force two-norm initial, final = 0.832027 8.31201e-08 Force max component initial, final = 0.65763 6.38483e-08 Final line search alpha, max atom move = 1 6.38483e-08 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80839 | 0.80839 | 0.80839 | 0.0 | 80.54 Neigh | 0.027071 | 0.027071 | 0.027071 | 0.0 | 2.70 Comm | 0.053768 | 0.053768 | 0.053768 | 0.0 | 5.36 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.03 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.12 Other | | 0.1129 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 467567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467567 -343.37762 -343.37762 -45.069108 -417.10368 -182.6052 464.50155 -343.37762 0 467600 -343.3792 -343.3792 2.6322028 16.698112 1.7633204 -10.564824 -343.3792 0 467700 -343.3793 -343.3793 -2.1412237 -3.4509948 1.8118532 -4.7845294 -343.3793 0 467800 -343.37931 -343.37931 -0.54477763 0.052036851 -1.341158 -0.34521171 -343.37931 0 467900 -343.37931 -343.37931 0.028209909 -0.045148247 0.19062473 -0.060846758 -343.37931 0 468000 -343.37931 -343.37931 -0.004818964 0.033646743 -0.034030115 -0.01407352 -343.37931 0 468100 -343.37931 -343.37931 -7.203853e-05 -0.00012893082 -0.00042600017 0.0003388154 -343.37931 0 468200 -343.37931 -343.37931 -7.5518476e-06 -2.7807805e-05 2.0244797e-05 -1.5092535e-05 -343.37931 0 468294 -343.37931 -343.37931 -2.9253692e-06 -1.9500915e-06 -1.773895e-06 -5.0521212e-06 -343.37931 0 Loop time of 0.439296 on 1 procs for 727 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.377615555 -343.379309324 -343.379309324 Force two-norm initial, final = 0.82065 7.27107e-09 Force max component initial, final = 0.575373 6.25568e-09 Final line search alpha, max atom move = 1 6.25568e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32559 | 0.32559 | 0.32559 | 0.0 | 74.12 Neigh | 0.018427 | 0.018427 | 0.018427 | 0.0 | 4.19 Comm | 0.040703 | 0.040703 | 0.040703 | 0.0 | 9.27 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.06 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.21 Other | | 0.05341 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 468294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468294 -343.29843 -343.29843 -43.092341 -390.36807 -161.24803 422.33908 -343.29843 0 468300 -343.29923 -343.29923 -266.48158 -646.88817 45.871123 -198.4277 -343.29923 0 468400 -343.29978 -343.29978 -13.800353 -20.79972 -18.070193 -2.5311467 -343.29978 0 468500 -343.2998 -343.2998 -0.89286449 -2.7362331 -1.7151543 1.772794 -343.2998 0 468600 -343.2998 -343.2998 -0.048527395 0.1053904 -0.28965266 0.038680067 -343.2998 0 468700 -343.2998 -343.2998 -0.14677106 -0.15240201 -0.21539217 -0.07251899 -343.2998 0 468800 -343.2998 -343.2998 -0.19359675 -0.21716147 -0.23201945 -0.13160934 -343.2998 0 468900 -343.2998 -343.2998 -0.16228077 -0.20333725 -0.14542802 -0.13807705 -343.2998 0 469000 -343.2998 -343.2998 0.0013229584 0.0085745279 -0.015187985 0.010582332 -343.2998 0 469100 -343.2998 -343.2998 -0.001718802 0.008747922 -0.016224643 0.0023203149 -343.2998 0 469200 -343.2998 -343.2998 -0.0016125936 -0.0021242629 -0.00022749829 -0.0024860197 -343.2998 0 469300 -343.2998 -343.2998 -8.96132e-06 -5.1766113e-05 3.1646743e-06 2.1717478e-05 -343.2998 0 469400 -343.2998 -343.2998 7.8756229e-09 1.8951002e-06 -1.8269422e-06 -4.4531045e-08 -343.2998 0 469500 -343.2998 -343.2998 -1.8271298e-09 -1.6706221e-09 -6.4562239e-10 -3.1651449e-09 -343.2998 0 469600 -343.2998 -343.2998 -4.2010755e-10 -7.758615e-10 -8.2282394e-10 3.3836279e-10 -343.2998 0 469617 -343.2998 -343.2998 2.161192e-10 4.3588628e-10 -5.9977445e-10 8.1224577e-10 -343.2998 0 Loop time of 0.776487 on 1 procs for 1323 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 = -343.29843375 -343.299799198 -343.299799198 Force two-norm initial, final = 0.753116 1.70889e-12 Force max component initial, final = 0.523132 1.00576e-12 Final line search alpha, max atom move = 1 1.00576e-12 Iterations, force evaluations = 1323 2646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61263 | 0.61263 | 0.61263 | 0.0 | 78.90 Neigh | 0.028022 | 0.028022 | 0.028022 | 0.0 | 3.61 Comm | 0.031537 | 0.031537 | 0.031537 | 0.0 | 4.06 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.06 Modify | 0.0014839 | 0.0014839 | 0.0014839 | 0.0 | 0.19 Other | | 0.1024 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 469617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469617 -343.23036 -343.23036 -15.358474 -312.31377 -117.82942 384.06777 -343.23036 0 469700 -343.23145 -343.23145 -30.167142 -11.184722 -45.986637 -33.330068 -343.23145 0 469800 -343.23147 -343.23147 -5.2739733 -7.294252 -6.1005964 -2.4270714 -343.23147 0 469900 -343.23147 -343.23147 0.34968931 0.84221943 -0.44156871 0.64841721 -343.23147 0 470000 -343.23147 -343.23147 0.0011238093 -0.012262254 -0.0034346681 0.01906835 -343.23147 0 470041 -343.23147 -343.23147 -3.4163379e-05 0.00060646162 -0.0005494892 -0.00015946256 -343.23147 0 Loop time of 0.472621 on 1 procs for 424 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.230362256 -343.23146871 -343.23146871 Force two-norm initial, final = 0.643096 1.85044e-06 Force max component initial, final = 0.475716 7.51357e-07 Final line search alpha, max atom move = 1 7.51357e-07 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.308 | 0.308 | 0.308 | 0.0 | 65.17 Neigh | 0.045989 | 0.045989 | 0.045989 | 0.0 | 9.73 Comm | 0.047679 | 0.047679 | 0.047679 | 0.0 | 10.09 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.10 Other | | 0.07035 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 470041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470041 -343.17709 -343.17709 12.467552 -217.8907 -75.442626 330.73598 -343.17709 0 470100 -343.17788 -343.17788 11.487021 18.653863 4.8381951 10.969006 -343.17788 0 470200 -343.17791 -343.17791 -0.12606295 -0.43115415 0.36944118 -0.31647589 -343.17791 0 470300 -343.17791 -343.17791 0.064832311 0.031721885 0.064651619 0.098123431 -343.17791 0 470400 -343.17791 -343.17791 0.010433532 0.011043324 0.01035554 0.0099017315 -343.17791 0 470500 -343.17791 -343.17791 9.5627069e-06 2.4173716e-05 2.1552931e-05 -1.7038526e-05 -343.17791 0 470547 -343.17791 -343.17791 -2.023467e-06 -1.0226709e-06 -1.023261e-06 -4.0244691e-06 -343.17791 0 Loop time of 0.569059 on 1 procs for 506 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.177093305 -343.177907462 -343.177907462 Force two-norm initial, final = 0.511366 6.66049e-09 Force max component initial, final = 0.40966 4.98399e-09 Final line search alpha, max atom move = 1 4.98399e-09 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46658 | 0.46658 | 0.46658 | 0.0 | 81.99 Neigh | 0.028884 | 0.028884 | 0.028884 | 0.0 | 5.08 Comm | 0.020517 | 0.020517 | 0.020517 | 0.0 | 3.61 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.04 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.10 Other | | 0.05227 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 470547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470547 -343.14145 -343.14145 23.095345 -129.89474 -43.211652 242.39242 -343.14145 0 470600 -343.1419 -343.1419 -41.727267 -54.933432 -19.572488 -50.67588 -343.1419 0 470700 -343.14191 -343.14191 -0.51332082 -1.932925 -4.5307853 4.9237479 -343.14191 0 470800 -343.14192 -343.14192 -0.49460221 0.52625116 -1.020755 -0.98930281 -343.14192 0 470900 -343.14192 -343.14192 0.43433897 0.45311972 0.10423442 0.74566276 -343.14192 0 471000 -343.14192 -343.14192 -0.012346554 -0.0083523763 0.060389481 -0.089076766 -343.14192 0 471100 -343.14192 -343.14192 -0.00077309353 -0.0020451335 -0.00059355142 0.00031940429 -343.14192 0 471158 -343.14192 -343.14192 -0.00055810813 -0.00019697564 -0.00090580868 -0.00057154008 -343.14192 0 Loop time of 0.580488 on 1 procs for 611 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.141453916 -343.141915334 -343.141915334 Force two-norm initial, final = 0.354622 1.35859e-06 Force max component initial, final = 0.300245 1.12206e-06 Final line search alpha, max atom move = 1 1.12206e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42856 | 0.42856 | 0.42856 | 0.0 | 73.83 Neigh | 0.012434 | 0.012434 | 0.012434 | 0.0 | 2.14 Comm | 0.026875 | 0.026875 | 0.026875 | 0.0 | 4.63 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.03 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.10 Other | | 0.1119 | | | 19.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 471158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471158 -343.12455 -343.12455 13.633165 -58.862828 -20.503669 120.26599 -343.12455 0 471200 -343.12469 -343.12469 -2.1657258 -14.859661 9.1247243 -0.76224036 -343.12469 0 471300 -343.12469 -343.12469 -0.31643382 0.12534011 -0.47122552 -0.60341605 -343.12469 0 471400 -343.1247 -343.1247 0.017814509 0.039333339 -0.011184899 0.025295087 -343.1247 0 471500 -343.1247 -343.1247 -0.11486427 -0.24901105 0.037554692 -0.13313646 -343.1247 0 471600 -343.1247 -343.1247 -0.0009199405 -0.0053429446 0.0025677987 1.5324418e-05 -343.1247 0 471700 -343.1247 -343.1247 0.0016620048 -0.0016347513 -0.0012783196 0.0078990854 -343.1247 0 471800 -343.1247 -343.1247 -4.4715827e-05 0.0017103921 -0.00131803 -0.00052650961 -343.1247 0 471900 -343.1247 -343.1247 1.351126e-06 -1.3090744e-06 -4.1831787e-07 5.7807703e-06 -343.1247 0 472000 -343.1247 -343.1247 1.2619524e-07 7.9714456e-08 9.4278925e-08 2.0459235e-07 -343.1247 0 472100 -343.1247 -343.1247 1.5450696e-09 -6.7310948e-10 1.2533971e-09 4.0549213e-09 -343.1247 0 472103 -343.1247 -343.1247 4.7544171e-10 3.5074279e-10 -9.8766082e-11 1.1743484e-09 -343.1247 0 Loop time of 0.986842 on 1 procs for 945 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.124549997 -343.12469543 -343.12469543 Force two-norm initial, final = 0.174122 2.02386e-12 Force max component initial, final = 0.148976 1.45463e-12 Final line search alpha, max atom move = 1 1.45463e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81902 | 0.81902 | 0.81902 | 0.0 | 82.99 Neigh | 0.026239 | 0.026239 | 0.026239 | 0.0 | 2.66 Comm | 0.044012 | 0.044012 | 0.044012 | 0.0 | 4.46 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.03 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.10 Other | | 0.09635 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 472103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472103 -343.12627 -343.12627 -1.0934044 5.4530274 1.9843093 -10.71755 -343.12627 0 472200 -343.12631 -343.12631 -2.1623271 -2.5638314 -1.5044865 -2.4186633 -343.12631 0 472300 -343.12631 -343.12631 0.054198548 0.071408934 0.043767234 0.047419477 -343.12631 0 472400 -343.12631 -343.12631 0.0070110716 -0.019730933 0.012563461 0.028200687 -343.12631 0 472500 -343.12631 -343.12631 2.7787804e-05 3.1772099e-05 2.8851292e-05 2.2740021e-05 -343.12631 0 472600 -343.12631 -343.12631 1.2444372e-08 6.4130015e-08 5.7309533e-08 -8.4106433e-08 -343.12631 0 472694 -343.12631 -343.12631 -2.0519689e-10 -9.784358e-10 -1.3702143e-09 1.7330594e-09 -343.12631 0 Loop time of 0.516205 on 1 procs for 591 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.126269036 -343.126308438 -343.126308438 Force two-norm initial, final = 0.0284127 4.38164e-12 Force max component initial, final = 0.0132764 2.14684e-12 Final line search alpha, max atom move = 1 2.14684e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41446 | 0.41446 | 0.41446 | 0.0 | 80.29 Neigh | 0.0062551 | 0.0062551 | 0.0062551 | 0.0 | 1.21 Comm | 0.036785 | 0.036785 | 0.036785 | 0.0 | 7.13 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.10 Other | | 0.05806 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 472694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472694 -343.14658 -343.14658 -15.094321 69.189677 24.682426 -139.15507 -343.14658 0 472700 -343.14669 -343.14669 4.8825404 105.27182 50.974326 -141.59852 -343.14669 0 472800 -343.14676 -343.14676 -0.15285868 -0.19129639 -0.49954608 0.23226642 -343.14676 0 472900 -343.14676 -343.14676 0.055927343 0.43145849 -0.26182187 -0.0018545893 -343.14676 0 473000 -343.14676 -343.14676 0.59168147 0.70926238 0.55418056 0.51160146 -343.14676 0 473100 -343.14676 -343.14676 -0.0037986382 -0.040433662 0.077924288 -0.048886541 -343.14676 0 473183 -343.14676 -343.14676 -0.011605936 -0.011152547 -0.0079462676 -0.015718993 -343.14676 0 Loop time of 0.468107 on 1 procs for 489 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.1465751 -343.146760682 -343.146760682 Force two-norm initial, final = 0.201574 2.92499e-05 Force max component initial, final = 0.172378 1.94729e-05 Final line search alpha, max atom move = 1 1.94729e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36534 | 0.36534 | 0.36534 | 0.0 | 78.05 Neigh | 0.007406 | 0.007406 | 0.007406 | 0.0 | 1.58 Comm | 0.014781 | 0.014781 | 0.014781 | 0.0 | 3.16 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.10 Other | | 0.08002 | | | 17.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 473183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473183 -343.18539 -343.18539 -20.61874 140.54756 48.893045 -251.29682 -343.18539 0 473200 -343.18583 -343.18583 26.00953 13.082717 42.644058 22.301816 -343.18583 0 473300 -343.18589 -343.18589 -2.1309293 1.6306378 -4.0776448 -3.945781 -343.18589 0 473400 -343.1859 -343.1859 -0.24633112 -0.16426425 0.13543619 -0.7101653 -343.1859 0 473500 -343.1859 -343.1859 0.61239989 0.87272863 0.56968691 0.39478414 -343.1859 0 473600 -343.1859 -343.1859 0.14863367 0.2018863 0.02763436 0.21638034 -343.1859 0 473700 -343.1859 -343.1859 0.002932823 0.011453134 -0.016250988 0.013596323 -343.1859 0 473800 -343.1859 -343.1859 6.972432e-05 0.0023500181 -0.0021634272 2.2582023e-05 -343.1859 0 473900 -343.1859 -343.1859 1.5979952e-08 -9.5708608e-07 -6.384542e-07 1.6434801e-06 -343.1859 0 474000 -343.1859 -343.1859 1.9846294e-10 -5.1235448e-09 2.6935214e-09 3.0254122e-09 -343.1859 0 474032 -343.1859 -343.1859 -3.3000593e-09 -3.3705136e-09 -3.5022019e-09 -3.0274625e-09 -343.1859 0 Loop time of 0.824338 on 1 procs for 849 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.18538968 -343.185898185 -343.185898185 Force two-norm initial, final = 0.371558 9.31222e-12 Force max component initial, final = 0.311285 4.33801e-12 Final line search alpha, max atom move = 1 4.33801e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66757 | 0.66757 | 0.66757 | 0.0 | 80.98 Neigh | 0.046885 | 0.046885 | 0.046885 | 0.0 | 5.69 Comm | 0.016798 | 0.016798 | 0.016798 | 0.0 | 2.04 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.11 Other | | 0.092 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 474032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474032 -343.2414 -343.2414 -5.9718323 227.10235 82.640979 -327.65882 -343.2414 0 474100 -343.24223 -343.24223 -0.50388856 0.18446222 -1.5535668 -0.14256106 -343.24223 0 474200 -343.24225 -343.24225 0.49848886 2.0315394 -0.90890263 0.37282984 -343.24225 0 474300 -343.24225 -343.24225 -0.078760193 -0.071412559 -0.073805866 -0.091062154 -343.24225 0 474400 -343.24225 -343.24225 -0.047305096 0.02559028 -0.39760559 0.23010002 -343.24225 0 474500 -343.24225 -343.24225 0.004486264 -0.00088565232 0.0072704049 0.0070740394 -343.24225 0 474600 -343.24225 -343.24225 -6.4708369e-06 8.5417831e-05 -3.6138972e-06 -0.00010121644 -343.24225 0 474700 -343.24225 -343.24225 -2.3600432e-06 -8.5335923e-06 -4.341733e-06 5.7951956e-06 -343.24225 0 474800 -343.24225 -343.24225 7.4936304e-08 4.661815e-08 9.1046619e-08 8.7144144e-08 -343.24225 0 474893 -343.24225 -343.24225 5.4956841e-09 -2.0493049e-09 1.5864177e-08 2.67218e-09 -343.24225 0 Loop time of 0.927467 on 1 procs for 861 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.241403707 -343.242247068 -343.242247068 Force two-norm initial, final = 0.51581 2.0364e-11 Force max component initial, final = 0.40586 1.96496e-11 Final line search alpha, max atom move = 1 1.96496e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67102 | 0.67102 | 0.67102 | 0.0 | 72.35 Neigh | 0.053215 | 0.053215 | 0.053215 | 0.0 | 5.74 Comm | 0.019104 | 0.019104 | 0.019104 | 0.0 | 2.06 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.014673 | 0.014673 | 0.014673 | 0.0 | 1.58 Other | | 0.1692 | | | 18.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 474893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474893 -343.31167 -343.31167 25.467429 318.09439 126.30294 -367.99504 -343.31167 0 474900 -343.31251 -343.31251 -17.425939 30.947372 -15.657926 -67.567263 -343.31251 0 475000 -343.31275 -343.31275 -1.0994312 -1.486681 -1.5105493 -0.3010633 -343.31275 0 475100 -343.31276 -343.31276 -0.4196214 -0.30605223 -0.61784387 -0.33496811 -343.31276 0 475200 -343.31276 -343.31276 0.0079004911 -0.032379032 0.04742214 0.008658365 -343.31276 0 475300 -343.31276 -343.31276 -0.012410202 0.0082435053 -0.027268844 -0.018205269 -343.31276 0 475400 -343.31276 -343.31276 -0.00015161832 -0.0015094902 0.0010906735 -3.6038236e-05 -343.31276 0 475500 -343.31276 -343.31276 -0.0011986373 -0.0021016897 -0.00044626912 -0.0010479531 -343.31276 0 475592 -343.31276 -343.31276 -7.7417374e-05 -6.9324865e-05 -3.7250108e-05 -0.00012567715 -343.31276 0 Loop time of 0.634097 on 1 procs for 699 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.311666043 -343.312757007 -343.312757007 Force two-norm initial, final = 0.634309 1.86129e-07 Force max component initial, final = 0.455809 1.55708e-07 Final line search alpha, max atom move = 1 1.55708e-07 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4714 | 0.4714 | 0.4714 | 0.0 | 74.34 Neigh | 0.034359 | 0.034359 | 0.034359 | 0.0 | 5.42 Comm | 0.034055 | 0.034055 | 0.034055 | 0.0 | 5.37 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.03 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.10 Other | | 0.09347 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475592 -343.39249 -343.39249 56.007474 391.69977 169.37061 -393.04796 -343.39249 0 475600 -343.39352 -343.39352 -12.659456 -8.565505 -3.2401466 -26.172717 -343.39352 0 475700 -343.39377 -343.39377 -1.2194352 -0.22256306 0.92041871 -4.3561614 -343.39377 0 475800 -343.39378 -343.39378 -1.1988096 -1.0641114 -2.4978925 -0.034424838 -343.39378 0 475900 -343.39378 -343.39378 -0.14865873 -0.13804719 -0.14807105 -0.15985796 -343.39378 0 476000 -343.39378 -343.39378 -0.021103426 -0.076505706 -0.049946979 0.063142408 -343.39378 0 476100 -343.39378 -343.39378 -0.091048797 -0.094093187 -0.10558078 -0.073472424 -343.39378 0 476200 -343.39378 -343.39378 0.020761158 0.011703598 0.010416642 0.040163233 -343.39378 0 476300 -343.39378 -343.39378 0.0014854218 -0.0041185379 0.016590747 -0.0080159434 -343.39378 0 476400 -343.39378 -343.39378 8.1958868e-05 9.8401308e-05 0.000107125 4.0350293e-05 -343.39378 0 476500 -343.39378 -343.39378 -5.2682924e-09 2.6209031e-10 -1.5123856e-08 -9.4311091e-10 -343.39378 0 476572 -343.39378 -343.39378 5.6258037e-10 7.1015618e-10 1.8230774e-10 7.9527717e-10 -343.39378 0 Loop time of 0.633441 on 1 procs for 980 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.392490912 -343.393779968 -343.393779968 Force two-norm initial, final = 0.730426 2.2199e-12 Force max component initial, final = 0.486841 9.85385e-13 Final line search alpha, max atom move = 1 9.85385e-13 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46498 | 0.46498 | 0.46498 | 0.0 | 73.41 Neigh | 0.054552 | 0.054552 | 0.054552 | 0.0 | 8.61 Comm | 0.031015 | 0.031015 | 0.031015 | 0.0 | 4.90 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.05 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.13 Other | | 0.08174 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 476572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476572 -343.47937 -343.47937 43.640377 388.37594 176.53249 -433.9873 -343.47937 0 476600 -343.48085 -343.48085 16.25844 23.355825 18.042798 7.3766977 -343.48085 0 476700 -343.48097 -343.48097 6.6914821 8.615166 8.3454221 3.1138583 -343.48097 0 476800 -343.48097 -343.48097 0.67430554 -1.103576 1.4317458 1.6947468 -343.48097 0 476900 -343.48097 -343.48097 -0.043981515 -0.086295381 -0.1205633 0.074914135 -343.48097 0 477000 -343.48097 -343.48097 0.028186667 0.039413827 0.04500759 0.00013858415 -343.48097 0 477100 -343.48097 -343.48097 0.0066827269 0.012649549 0.011665095 -0.0042664633 -343.48097 0 477200 -343.48097 -343.48097 0.0042393205 0.0023799186 0.0079032378 0.002434805 -343.48097 0 477300 -343.48097 -343.48097 -0.0064859835 -0.0072608889 -0.0064012952 -0.0057957664 -343.48097 0 477400 -343.48097 -343.48097 -4.9692436e-06 -5.1909529e-06 -4.2115174e-06 -5.5052605e-06 -343.48097 0 477500 -343.48097 -343.48097 -2.0912943e-09 1.6980559e-09 -1.0043837e-10 -7.8715005e-09 -343.48097 0 477600 -343.48097 -343.48097 4.7326904e-10 -3.5234862e-09 4.1186343e-09 8.2465899e-10 -343.48097 0 477655 -343.48097 -343.48097 -6.5867058e-10 9.7183492e-10 -1.1842205e-09 -1.7636261e-09 -343.48097 0 Loop time of 1.0072 on 1 procs for 1083 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.479373441 -343.480974313 -343.480974313 Force two-norm initial, final = 0.767861 3.21377e-12 Force max component initial, final = 0.537568 2.18534e-12 Final line search alpha, max atom move = 1 2.18534e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77735 | 0.77735 | 0.77735 | 0.0 | 77.18 Neigh | 0.092978 | 0.092978 | 0.092978 | 0.0 | 9.23 Comm | 0.058491 | 0.058491 | 0.058491 | 0.0 | 5.81 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.03 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.09 Other | | 0.07715 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 136 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477655 -343.56506 -343.56506 -25.320832 291.88325 133.84925 -501.695 -343.56506 0 477700 -343.56707 -343.56707 13.554529 -3.011755 11.760101 31.915241 -343.56707 0 477800 -343.56715 -343.56715 -1.857485 -4.1421434 -3.1742636 1.7439519 -343.56715 0 477900 -343.56716 -343.56716 -0.39499984 -0.52419481 0.017677531 -0.67848224 -343.56716 0 478000 -343.56716 -343.56716 -0.074700353 -0.14796577 -0.13655739 0.0604221 -343.56716 0 478100 -343.56716 -343.56716 -0.29230295 -0.53281335 -0.24350384 -0.10059165 -343.56716 0 478200 -343.56716 -343.56716 -0.064989185 -0.059128674 -0.064508069 -0.071330812 -343.56716 0 478300 -343.56716 -343.56716 -0.12439089 0.015948063 -0.13603132 -0.25308942 -343.56716 0 478400 -343.56716 -343.56716 0.02564803 0.046889883 0.037998996 -0.0079447888 -343.56716 0 478500 -343.56716 -343.56716 0.025923507 -0.0056476466 0.0267198 0.056698367 -343.56716 0 478600 -343.56716 -343.56716 0.0039092577 0.015886582 -0.0081885447 0.0040297358 -343.56716 0 478700 -343.56716 -343.56716 0.0092092536 0.002061772 0.019372399 0.0061935898 -343.56716 0 478800 -343.56716 -343.56716 2.9039182e-05 -0.0003723005 -0.00050030762 0.00095972567 -343.56716 0 478900 -343.56716 -343.56716 3.5204783e-06 -2.3621585e-08 2.6367944e-05 -1.5782888e-05 -343.56716 0 479000 -343.56716 -343.56716 3.6337204e-08 -1.0888703e-07 -4.8897028e-07 7.0686892e-07 -343.56716 0 479100 -343.56716 -343.56716 8.0643279e-10 -9.4172403e-09 3.3130468e-09 8.5234918e-09 -343.56716 0 479200 -343.56716 -343.56716 -5.7888473e-10 -1.0352494e-09 -6.4083878e-12 -6.9499637e-10 -343.56716 0 479300 -343.56716 -343.56716 1.8522099e-10 2.6510601e-09 1.4184608e-09 -3.5138579e-09 -343.56716 0 479332 -343.56716 -343.56716 9.3858064e-10 5.5117229e-10 1.8514079e-09 4.1316175e-10 -343.56716 0 Loop time of 1.88835 on 1 procs for 1677 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.565063775 -343.567164346 -343.567164346 Force two-norm initial, final = 0.757205 2.61842e-12 Force max component initial, final = 0.621456 2.29326e-12 Final line search alpha, max atom move = 1 2.29326e-12 Iterations, force evaluations = 1677 3354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4234 | 1.4234 | 1.4234 | 0.0 | 75.38 Neigh | 0.10278 | 0.10278 | 0.10278 | 0.0 | 5.44 Comm | 0.18013 | 0.18013 | 0.18013 | 0.0 | 9.54 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.03 Modify | 0.0015962 | 0.0015962 | 0.0015962 | 0.0 | 0.08 Other | | 0.1799 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 479332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479332 -343.63866 -343.63866 -77.468577 226.49193 70.341045 -529.23871 -343.63866 0 479400 -343.641 -343.641 -31.843431 -10.350899 -24.797271 -60.382121 -343.641 0 479500 -343.64103 -343.64103 -0.14085816 -0.51887191 1.6051454 -1.5088479 -343.64103 0 479600 -343.64103 -343.64103 -0.10153627 -0.12503508 -0.089890725 -0.089683001 -343.64103 0 479700 -343.64103 -343.64103 -0.0027725405 -0.0042112762 0.00083734104 -0.0049436864 -343.64103 0 479800 -343.64103 -343.64103 -0.00035584889 0.0020313647 -0.00034933375 -0.0027495777 -343.64103 0 479900 -343.64103 -343.64103 -0.00022504537 -0.00019658966 -0.00020935701 -0.00026918945 -343.64103 0 480000 -343.64103 -343.64103 8.7924096e-07 7.5746464e-06 -5.5644259e-06 6.2750235e-07 -343.64103 0 480100 -343.64103 -343.64103 -1.3657288e-07 8.348441e-08 -1.6916435e-07 -3.240387e-07 -343.64103 0 480200 -343.64103 -343.64103 -3.7375514e-10 -3.8395981e-09 6.3560455e-11 2.6547722e-09 -343.64103 0 480226 -343.64103 -343.64103 -1.1939929e-09 2.8283993e-10 -2.7522249e-09 -1.1125937e-09 -343.64103 0 Loop time of 0.966154 on 1 procs for 894 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.638655516 -343.641033096 -343.641033096 Force two-norm initial, final = 0.740348 4.08781e-12 Force max component initial, final = 0.65557 3.40906e-12 Final line search alpha, max atom move = 1 3.40906e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71239 | 0.71239 | 0.71239 | 0.0 | 73.73 Neigh | 0.10539 | 0.10539 | 0.10539 | 0.0 | 10.91 Comm | 0.018778 | 0.018778 | 0.018778 | 0.0 | 1.94 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.04 Modify | 0.02116 | 0.02116 | 0.02116 | 0.0 | 2.19 Other | | 0.1081 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480226 -343.69038 -343.69038 -37.392936 321.6398 17.365724 -451.18433 -343.69038 0 480300 -343.69227 -343.69227 -2.6960991 -5.1450264 -5.2013226 2.2580517 -343.69227 0 480400 -343.69231 -343.69231 -0.0020825257 -0.18604623 -0.028875514 0.20867417 -343.69231 0 480500 -343.69231 -343.69231 -0.81862137 -0.51804467 -1.3037836 -0.63403582 -343.69231 0 480600 -343.69231 -343.69231 -0.75398005 -1.0359797 -0.38668056 -0.83927989 -343.69231 0 480700 -343.69231 -343.69231 -0.030819468 -0.032526446 -0.036896668 -0.02303529 -343.69231 0 480800 -343.69231 -343.69231 -0.001074706 -0.0030829418 0.0044107941 -0.0045519702 -343.69231 0 480900 -343.69231 -343.69231 0.00029338529 0.002407557 -0.0010344765 -0.00049292465 -343.69231 0 481000 -343.69231 -343.69231 -3.0995924e-09 -2.6865698e-08 -2.0568869e-08 3.813579e-08 -343.69231 0 481100 -343.69231 -343.69231 -2.8705391e-08 -4.2560201e-08 -2.2060067e-08 -2.1495906e-08 -343.69231 0 481128 -343.69231 -343.69231 1.7406766e-08 8.9525432e-08 1.8886401e-08 -5.6191534e-08 -343.69231 0 Loop time of 0.78634 on 1 procs for 902 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.690376189 -343.692312713 -343.692312713 Force two-norm initial, final = 0.703621 1.4902e-10 Force max component initial, final = 0.558856 1.10841e-10 Final line search alpha, max atom move = 1 1.10841e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53947 | 0.53947 | 0.53947 | 0.0 | 68.60 Neigh | 0.1584 | 0.1584 | 0.1584 | 0.0 | 20.14 Comm | 0.017041 | 0.017041 | 0.017041 | 0.0 | 2.17 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.11 Other | | 0.07039 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 481128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481128 -343.71556 -343.71556 25.797768 423.38645 -21.405615 -324.58753 -343.71556 0 481200 -343.71677 -343.71677 8.3984749 23.74753 2.2652486 -0.81735358 -343.71677 0 481300 -343.71678 -343.71678 -0.89591988 -0.80007007 -0.39090375 -1.4967858 -343.71678 0 481400 -343.71678 -343.71678 0.23515593 0.42515651 0.51142582 -0.23111453 -343.71678 0 481500 -343.71678 -343.71678 -0.013733714 0.098743938 -0.11889371 -0.021051369 -343.71678 0 481600 -343.71678 -343.71678 -0.010725186 -0.0053827435 -0.014813059 -0.011979755 -343.71678 0 481700 -343.71678 -343.71678 -0.00062428726 -0.001728817 0.0004553882 -0.00059943296 -343.71678 0 481800 -343.71678 -343.71678 -0.00035997532 -0.00084244272 0.00023355687 -0.00047104011 -343.71678 0 481894 -343.71678 -343.71678 3.9641022e-07 5.8150539e-07 1.6868754e-07 4.3903774e-07 -343.71678 0 Loop time of 0.387447 on 1 procs for 766 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.715559722 -343.716784019 -343.716784019 Force two-norm initial, final = 0.67022 1.01516e-09 Force max component initial, final = 0.524409 7.19897e-10 Final line search alpha, max atom move = 1 7.19897e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29759 | 0.29759 | 0.29759 | 0.0 | 76.81 Neigh | 0.024255 | 0.024255 | 0.024255 | 0.0 | 6.26 Comm | 0.016437 | 0.016437 | 0.016437 | 0.0 | 4.24 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.05 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.21 Other | | 0.04813 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 481894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481894 -343.72176 -343.72176 -12.502205 263.02933 -40.819446 -259.7165 -343.72176 0 481900 -343.72202 -343.72202 71.392276 336.92033 -188.46739 65.72389 -343.72202 0 482000 -343.72261 -343.72261 0.47032702 -2.3282654 1.3523003 2.3869462 -343.72261 0 482100 -343.72261 -343.72261 -0.40243782 0.060772071 -0.56558633 -0.70249921 -343.72261 0 482200 -343.72261 -343.72261 -0.027349204 -0.10186646 -0.2609777 0.28079654 -343.72261 0 482261 -343.72261 -343.72261 0.0012029975 0.011709152 -0.0061587255 -0.0019414344 -343.72261 0 Loop time of 0.186006 on 1 procs for 367 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 = -343.721755657 -343.722611823 -343.722611823 Force two-norm initial, final = 0.467764 2.39028e-05 Force max component initial, final = 0.32579 1.44973e-05 Final line search alpha, max atom move = 1 1.44973e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13695 | 0.13695 | 0.13695 | 0.0 | 73.62 Neigh | 0.019828 | 0.019828 | 0.019828 | 0.0 | 10.66 Comm | 0.008172 | 0.008172 | 0.008172 | 0.0 | 4.39 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.04 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.19 Other | | 0.02064 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 482261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482261 -343.72468 -343.72468 -14.546063 44.638422 2.4454975 -90.722109 -343.72468 0 482300 -343.72516 -343.72516 5.2780702 6.3560892 4.209225 5.2688964 -343.72516 0 482400 -343.7252 -343.7252 -2.1171787 -11.833638 4.1005181 1.381584 -343.7252 0 482500 -343.72521 -343.72521 -2.0990681 -3.6667709 -5.3678654 2.7374321 -343.72521 0 482600 -343.72521 -343.72521 1.513639 0.65773743 2.2178077 1.6653719 -343.72521 0 482700 -343.72521 -343.72521 -0.29071003 -0.1773997 -0.099910031 -0.59482037 -343.72521 0 482800 -343.72521 -343.72521 -0.045055369 -0.047060957 -0.077139261 -0.010965888 -343.72521 0 482900 -343.72521 -343.72521 -0.12513441 -0.037263335 -0.072448156 -0.26569174 -343.72521 0 483000 -343.72521 -343.72521 -0.01217496 -0.032051101 0.0052428195 -0.0097165988 -343.72521 0 483052 -343.72521 -343.72521 -2.520134e-05 -0.00092951398 -0.00090110846 0.0017550184 -343.72521 0 Loop time of 1.27603 on 1 procs for 791 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.724682713 -343.725210602 -343.725210602 Force two-norm initial, final = 0.141466 2.70949e-06 Force max component initial, final = 0.112361 2.17368e-06 Final line search alpha, max atom move = 1 2.17368e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0212 | 1.0212 | 1.0212 | 0.0 | 80.03 Neigh | 0.025196 | 0.025196 | 0.025196 | 0.0 | 1.97 Comm | 0.040519 | 0.040519 | 0.040519 | 0.0 | 3.18 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.06 Other | | 0.1881 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 483052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483052 -343.72739 -343.72739 14.31504 -173.09593 79.757587 136.28347 -343.72739 0 483100 -343.7278 -343.7278 5.5338405 6.1523868 2.9909776 7.458157 -343.7278 0 483200 -343.72782 -343.72782 5.8561258 5.3961326 5.2497058 6.922539 -343.72782 0 483300 -343.72782 -343.72782 -0.049218676 -0.8317837 0.60177911 0.082348565 -343.72782 0 483400 -343.72782 -343.72782 0.026764491 0.012863115 0.018946246 0.048484112 -343.72782 0 483500 -343.72782 -343.72782 -5.716759e-06 9.0760004e-06 -1.6663931e-05 -9.5623466e-06 -343.72782 0 483600 -343.72782 -343.72782 7.4659415e-08 1.9187988e-07 -8.2519092e-08 1.1461746e-07 -343.72782 0 483677 -343.72782 -343.72782 -3.7060511e-09 -5.3213242e-09 -5.3328538e-09 -4.6397536e-10 -343.72782 0 Loop time of 0.684263 on 1 procs for 625 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.727391534 -343.727820874 -343.727820874 Force two-norm initial, final = 0.299038 9.67805e-12 Force max component initial, final = 0.214372 6.60358e-12 Final line search alpha, max atom move = 1 6.60358e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43637 | 0.43637 | 0.43637 | 0.0 | 63.77 Neigh | 0.022298 | 0.022298 | 0.022298 | 0.0 | 3.26 Comm | 0.020282 | 0.020282 | 0.020282 | 0.0 | 2.96 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.09 Other | | 0.2046 | | | 29.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 483677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483677 -343.71501 -343.71501 14.20289 -366.69928 114.80229 294.50566 -343.71501 0 483700 -343.71607 -343.71607 36.612605 20.163314 36.472422 53.202078 -343.71607 0 483800 -343.71614 -343.71614 -0.62916354 -0.29711682 -0.65319408 -0.93717972 -343.71614 0 483900 -343.71615 -343.71615 -0.2886345 -0.12360201 -0.33480445 -0.40749704 -343.71615 0 484000 -343.71615 -343.71615 0.10710755 0.18221754 -0.043085052 0.18219016 -343.71615 0 484058 -343.71615 -343.71615 0.079866937 0.10978452 0.12869056 0.0011257352 -343.71615 0 Loop time of 0.352198 on 1 procs for 381 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.715014321 -343.716147367 -343.716147367 Force two-norm initial, final = 0.611041 0.000216395 Force max component initial, final = 0.454156 0.000159341 Final line search alpha, max atom move = 1 0.000159341 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27638 | 0.27638 | 0.27638 | 0.0 | 78.47 Neigh | 0.037217 | 0.037217 | 0.037217 | 0.0 | 10.57 Comm | 0.016319 | 0.016319 | 0.016319 | 0.0 | 4.63 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.04 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.11 Other | | 0.02175 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 57 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484058 -343.67718 -343.67718 54.403301 -363.86536 93.80075 433.27451 -343.67718 0 484100 -343.67906 -343.67906 8.8140242 25.908686 47.131888 -46.598502 -343.67906 0 484200 -343.67912 -343.67912 1.3745709 1.227461 1.807304 1.0889478 -343.67912 0 484300 -343.67912 -343.67912 -0.043541053 -0.062019004 -0.11844907 0.049844916 -343.67912 0 484400 -343.67912 -343.67912 -0.076345238 -0.0056453213 -0.16211633 -0.061274063 -343.67912 0 484500 -343.67912 -343.67912 0.02907326 0.03788647 0.016643919 0.032689393 -343.67912 0 484600 -343.67912 -343.67912 -3.1020414e-05 -0.0066710455 0.00047263261 0.0061053516 -343.67912 0 484700 -343.67912 -343.67912 0.0011437836 0.0014962786 0.0017474968 0.00018757546 -343.67912 0 484702 -343.67912 -343.67912 4.77352e-05 -5.7912222e-05 -0.00036585959 0.00056697741 -343.67912 0 Loop time of 0.435582 on 1 procs for 644 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.677182221 -343.679121426 -343.679121426 Force two-norm initial, final = 0.729259 1.27191e-06 Force max component initial, final = 0.536622 7.02039e-07 Final line search alpha, max atom move = 1 7.02039e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32771 | 0.32771 | 0.32771 | 0.0 | 75.24 Neigh | 0.045016 | 0.045016 | 0.045016 | 0.0 | 10.33 Comm | 0.01392 | 0.01392 | 0.01392 | 0.0 | 3.20 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.04 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.13 Other | | 0.04817 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 484702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484702 -343.61479 -343.61479 116.44695 -235.50544 20.63331 564.213 -343.61479 0 484800 -343.61742 -343.61742 3.8605918 5.9826205 3.2077558 2.3913991 -343.61742 0 484900 -343.61744 -343.61744 -0.74204033 -1.8476036 -2.4217542 2.0432368 -343.61744 0 485000 -343.61744 -343.61744 -0.3495858 -0.50238102 0.1181464 -0.66452279 -343.61744 0 485100 -343.61744 -343.61744 -0.0032822267 0.017883556 -0.0079299474 -0.019800288 -343.61744 0 485200 -343.61744 -343.61744 -2.8869466e-05 0.00036926122 -0.00059127834 0.00013540872 -343.61744 0 485280 -343.61744 -343.61744 6.0195561e-05 -8.4545577e-05 0.00014726198 0.00011787028 -343.61744 0 Loop time of 0.281441 on 1 procs for 578 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 = -343.614787434 -343.617443838 -343.617443838 Force two-norm initial, final = 0.783622 3.49426e-07 Force max component initial, final = 0.698819 1.82395e-07 Final line search alpha, max atom move = 1 1.82395e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21235 | 0.21235 | 0.21235 | 0.0 | 75.45 Neigh | 0.023092 | 0.023092 | 0.023092 | 0.0 | 8.20 Comm | 0.011925 | 0.011925 | 0.011925 | 0.0 | 4.24 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.04 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.21 Other | | 0.03337 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 485280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485280 -343.56823 -343.56823 -40.338258 43.971883 -414.37928 249.39262 -343.56823 0 485300 -343.56876 -343.56876 -2.4613563 3.6348298 2.0875927 -13.106492 -343.56876 0 485400 -343.5688 -343.5688 -5.4330548 -1.2155233 -9.179575 -5.9040662 -343.5688 0 485500 -343.56881 -343.56881 -0.19347187 -0.20568729 0.15316362 -0.52789193 -343.56881 0 485600 -343.56881 -343.56881 -0.26162555 -0.30063837 -0.047898951 -0.43633931 -343.56881 0 485700 -343.56881 -343.56881 -0.021694667 -0.01988048 -0.020920531 -0.024282988 -343.56881 0 485725 -343.56881 -343.56881 0.0070339567 -0.0048231154 0.016074086 0.0098508994 -343.56881 0 Loop time of 0.201957 on 1 procs for 445 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 = -343.568226453 -343.56880831 -343.56880831 Force two-norm initial, final = 0.607259 2.70442e-05 Force max component initial, final = 0.513283 1.99178e-05 Final line search alpha, max atom move = 1 1.99178e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15386 | 0.15386 | 0.15386 | 0.0 | 76.18 Neigh | 0.01464 | 0.01464 | 0.01464 | 0.0 | 7.25 Comm | 0.0086899 | 0.0086899 | 0.0086899 | 0.0 | 4.30 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.07 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.17 Other | | 0.02428 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 485725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485725 -343.47701 -343.47701 26.574252 -349.70623 -135.1949 564.62389 -343.47701 0 485800 -343.4795 -343.4795 -36.562726 -30.319007 -32.913474 -46.455698 -343.4795 0 485900 -343.47956 -343.47956 -2.5544095 -2.1092662 0.99655991 -6.5505222 -343.47956 0 486000 -343.47956 -343.47956 0.43517844 0.49961255 0.83889417 -0.032971382 -343.47956 0 486100 -343.47956 -343.47956 0.091545755 0.055377933 0.027088034 0.1921713 -343.47956 0 486200 -343.47956 -343.47956 0.0008723505 0.00079607109 0.00081372565 0.0010072548 -343.47956 0 486300 -343.47956 -343.47956 1.3906257e-06 1.2489746e-06 -8.3414327e-09 2.931244e-06 -343.47956 0 486400 -343.47956 -343.47956 2.6153981e-08 9.0874909e-09 3.006326e-08 3.9311191e-08 -343.47956 0 486458 -343.47956 -343.47956 -1.285858e-08 -5.5082611e-09 4.7154123e-09 -3.7782892e-08 -343.47956 0 Loop time of 0.681003 on 1 procs for 733 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.477013967 -343.479559671 -343.479559671 Force two-norm initial, final = 0.861694 4.77467e-11 Force max component initial, final = 0.699348 4.67816e-11 Final line search alpha, max atom move = 1 4.67816e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5698 | 0.5698 | 0.5698 | 0.0 | 83.67 Neigh | 0.032985 | 0.032985 | 0.032985 | 0.0 | 4.84 Comm | 0.014853 | 0.014853 | 0.014853 | 0.0 | 2.18 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.04 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.11 Other | | 0.06235 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 486458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486458 -343.38646 -343.38646 -23.89028 -412.5353 -173.34693 514.21139 -343.38646 0 486500 -343.38845 -343.38845 -22.395765 -10.884002 -26.647231 -29.656061 -343.38845 0 486600 -343.38852 -343.38852 -4.5162169 -1.7517209 -7.6610879 -4.135842 -343.38852 0 486700 -343.38853 -343.38853 0.10405985 0.16531946 -0.34764634 0.49450644 -343.38853 0 486800 -343.38853 -343.38853 0.35437978 0.061757738 0.19003618 0.81134543 -343.38853 0 486900 -343.38853 -343.38853 -0.1560808 0.23175442 -0.57950276 -0.12049407 -343.38853 0 487000 -343.38853 -343.38853 -0.034286045 -0.095590879 0.035261986 -0.042529243 -343.38853 0 487006 -343.38853 -343.38853 -0.022296726 -0.11014056 0.040773303 0.0024770821 -343.38853 0 Loop time of 0.564319 on 1 procs for 548 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.386458004 -343.388526085 -343.388526085 Force two-norm initial, final = 0.861892 0.000146891 Force max component initial, final = 0.636922 0.00013647 Final line search alpha, max atom move = 1 0.00013647 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38771 | 0.38771 | 0.38771 | 0.0 | 68.70 Neigh | 0.038981 | 0.038981 | 0.038981 | 0.0 | 6.91 Comm | 0.030323 | 0.030323 | 0.030323 | 0.0 | 5.37 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.10 Other | | 0.1066 | | | 18.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 487006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487006 -343.30183 -343.30183 -35.044434 -409.01121 -164.0425 467.9204 -343.30183 0 487100 -343.30346 -343.30346 -2.2000889 -5.1169101 3.0771708 -4.5605274 -343.30346 0 487200 -343.3035 -343.3035 8.3493735 7.570904 7.6951924 9.7820241 -343.3035 0 487300 -343.3035 -343.3035 0.13070033 0.1228278 0.13357771 0.13569548 -343.3035 0 487400 -343.3035 -343.3035 -0.0019469326 0.00096612938 -0.0085229411 0.0017160137 -343.3035 0 487500 -343.3035 -343.3035 -0.0027684562 -0.0014809169 -0.0047582515 -0.0020662003 -343.3035 0 487592 -343.3035 -343.3035 1.379766e-05 1.9764634e-05 1.3152733e-05 8.4756141e-06 -343.3035 0 Loop time of 0.653066 on 1 procs for 586 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.301832184 -343.303496891 -343.303496891 Force two-norm initial, final = 0.81129 3.56417e-08 Force max component initial, final = 0.579579 2.44885e-08 Final line search alpha, max atom move = 1 2.44885e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52653 | 0.52653 | 0.52653 | 0.0 | 80.62 Neigh | 0.041527 | 0.041527 | 0.041527 | 0.0 | 6.36 Comm | 0.024034 | 0.024034 | 0.024034 | 0.0 | 3.68 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.09 Other | | 0.06031 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487592 -343.22733 -343.22733 -5.799251 -333.73349 -120.66645 437.00219 -343.22733 0 487600 -343.22838 -343.22838 12.063022 -14.841795 5.3757641 45.655096 -343.22838 0 487700 -343.22873 -343.22873 3.7369239 3.5255123 0.40823149 7.277028 -343.22873 0 487800 -343.22875 -343.22875 0.054769149 -0.24232833 0.28449527 0.1221405 -343.22875 0 487900 -343.22875 -343.22875 -0.039448298 -0.033233986 -0.038502363 -0.046608546 -343.22875 0 488000 -343.22875 -343.22875 -0.00021519678 -0.00032805228 -0.00028528969 -3.2248382e-05 -343.22875 0 488100 -343.22875 -343.22875 1.3172235e-07 3.8574583e-08 1.3853615e-07 2.1805632e-07 -343.22875 0 488200 -343.22875 -343.22875 -7.1279738e-09 -6.6337982e-09 -5.0430437e-09 -9.7070794e-09 -343.22875 0 488300 -343.22875 -343.22875 -5.442354e-10 -6.0993132e-10 -6.3096012e-10 -3.9181475e-10 -343.22875 0 488321 -343.22875 -343.22875 -5.199995e-10 -1.322828e-10 -7.8556894e-11 -1.3491588e-09 -343.22875 0 Loop time of 0.677279 on 1 procs for 729 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.227330985 -343.22874887 -343.22874887 Force two-norm initial, final = 0.712244 2.07663e-12 Force max component initial, final = 0.541275 1.67063e-12 Final line search alpha, max atom move = 1 1.67063e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53841 | 0.53841 | 0.53841 | 0.0 | 79.50 Neigh | 0.030069 | 0.030069 | 0.030069 | 0.0 | 4.44 Comm | 0.030792 | 0.030792 | 0.030792 | 0.0 | 4.55 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.03 Modify | 0.012419 | 0.012419 | 0.012419 | 0.0 | 1.83 Other | | 0.06536 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 488321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488321 -343.16676 -343.16676 21.837762 -244.97871 -76.934687 387.42668 -343.16676 0 488400 -343.16784 -343.16784 0.54472767 2.5757528 1.3758435 -2.3174133 -343.16784 0 488500 -343.16786 -343.16786 3.1196299 2.1440171 -4.8604239 12.075296 -343.16786 0 488600 -343.16786 -343.16786 -0.11118492 -0.25114531 -0.11181987 0.029410427 -343.16786 0 488700 -343.16786 -343.16786 -0.30589878 -0.11451949 -0.19332487 -0.60985198 -343.16786 0 488800 -343.16786 -343.16786 -0.00059582356 0.00022784469 -0.0013889928 -0.00062632253 -343.16786 0 488900 -343.16786 -343.16786 -9.7738621e-06 2.9172378e-06 3.5372436e-06 -3.5776068e-05 -343.16786 0 488935 -343.16786 -343.16786 1.5247545e-05 3.9391217e-06 2.1203082e-05 2.0600432e-05 -343.16786 0 Loop time of 0.65915 on 1 procs for 614 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.166758762 -343.16786331 -343.16786331 Force two-norm initial, final = 0.589882 5.44384e-08 Force max component initial, final = 0.479878 2.62641e-08 Final line search alpha, max atom move = 1 2.62641e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51374 | 0.51374 | 0.51374 | 0.0 | 77.94 Neigh | 0.041291 | 0.041291 | 0.041291 | 0.0 | 6.26 Comm | 0.040231 | 0.040231 | 0.040231 | 0.0 | 6.10 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.03 Modify | 0.0077703 | 0.0077703 | 0.0077703 | 0.0 | 1.18 Other | | 0.05591 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 488935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488935 -343.1232 -343.1232 33.724226 -157.28051 -47.470527 305.92372 -343.1232 0 489000 -343.12389 -343.12389 -6.3181805 -24.947161 -14.498945 20.491564 -343.12389 0 489100 -343.1239 -343.1239 -1.0244574 -1.210322 -0.78405543 -1.0789948 -343.1239 0 489200 -343.12391 -343.12391 -0.056874977 -0.079682175 -0.020886142 -0.070056613 -343.12391 0 489300 -343.12391 -343.12391 0.00028479339 0.0092251278 -0.0031063201 -0.0052644276 -343.12391 0 489400 -343.12391 -343.12391 -2.3557123e-05 -1.26431e-05 -4.7910064e-05 -1.0118206e-05 -343.12391 0 489500 -343.12391 -343.12391 2.3807473e-09 1.007586e-07 -1.1695146e-07 2.3335103e-08 -343.12391 0 489534 -343.12391 -343.12391 -2.4541967e-09 5.2320336e-09 9.872996e-10 -1.3581923e-08 -343.12391 0 Loop time of 0.578436 on 1 procs for 599 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.123201714 -343.123906051 -343.123906051 Force two-norm initial, final = 0.442204 1.92531e-11 Force max component initial, final = 0.378944 1.68218e-11 Final line search alpha, max atom move = 1 1.68218e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47009 | 0.47009 | 0.47009 | 0.0 | 81.27 Neigh | 0.027619 | 0.027619 | 0.027619 | 0.0 | 4.77 Comm | 0.018113 | 0.018113 | 0.018113 | 0.0 | 3.13 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.10 Other | | 0.0619 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 489534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489534 -343.09794 -343.09794 24.369668 -85.708339 -29.072763 187.89011 -343.09794 0 489600 -343.09823 -343.09823 -6.6768011 -9.8913305 -8.6529422 -1.4861307 -343.09823 0 489700 -343.09824 -343.09824 -2.201827 -2.9509509 -1.2321153 -2.4224149 -343.09824 0 489800 -343.09824 -343.09824 0.87725627 0.60978039 1.3411514 0.68083706 -343.09824 0 489900 -343.09824 -343.09824 0.02010014 0.039057328 0.050225167 -0.028982075 -343.09824 0 490000 -343.09824 -343.09824 -0.0011095013 0.0046788004 -0.0027600869 -0.0052472174 -343.09824 0 490100 -343.09824 -343.09824 -0.0032972815 -0.0028975055 -0.0040657389 -0.0029286 -343.09824 0 490114 -343.09824 -343.09824 0.00030695888 0.00033635809 0.00049629494 8.8223616e-05 -343.09824 0 Loop time of 0.623209 on 1 procs for 580 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.097939873 -343.098238269 -343.098238269 Force two-norm initial, final = 0.266844 9.06449e-07 Force max component initial, final = 0.23275 6.14815e-07 Final line search alpha, max atom move = 1 6.14815e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42891 | 0.42891 | 0.42891 | 0.0 | 68.82 Neigh | 0.070389 | 0.070389 | 0.070389 | 0.0 | 11.29 Comm | 0.011546 | 0.011546 | 0.011546 | 0.0 | 1.85 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.09 Other | | 0.1116 | | | 17.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 490114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490114 -343.09081 -343.09081 6.1254977 -25.437795 -9.1461165 52.960405 -343.09081 0 490200 -343.09087 -343.09087 -1.4439018 2.5949476 0.016221341 -6.9428742 -343.09087 0 490300 -343.09087 -343.09087 0.87701738 -1.2249306 3.0391621 0.81682066 -343.09087 0 490400 -343.09087 -343.09087 -0.031090393 -0.067369114 0.0074399593 -0.033342024 -343.09087 0 490500 -343.09087 -343.09087 0.0010016764 0.0042663212 -0.00087068159 -0.00039061031 -343.09087 0 490600 -343.09087 -343.09087 9.8588114e-05 1.5300318e-05 8.2424309e-05 0.00019803972 -343.09087 0 490665 -343.09087 -343.09087 -1.3113979e-05 -0.00012372617 -3.0369537e-05 0.00011475377 -343.09087 0 Loop time of 0.367224 on 1 procs for 551 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.090809905 -343.090868424 -343.090868424 Force two-norm initial, final = 0.0793574 2.14808e-07 Force max component initial, final = 0.0656074 1.53276e-07 Final line search alpha, max atom move = 1 1.53276e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27953 | 0.27953 | 0.27953 | 0.0 | 76.12 Neigh | 0.020376 | 0.020376 | 0.020376 | 0.0 | 5.55 Comm | 0.016668 | 0.016668 | 0.016668 | 0.0 | 4.54 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.04 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.16 Other | | 0.04993 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 490665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490665 -343.10166 -343.10166 -8.4581422 37.259212 13.676032 -76.30967 -343.10166 0 490700 -343.10173 -343.10173 -3.540767 -4.6607454 -1.6622217 -4.2993339 -343.10173 0 490800 -343.10174 -343.10174 -0.94553945 -2.3317432 -0.70358794 0.19871278 -343.10174 0 490900 -343.10174 -343.10174 -0.80646237 -1.3023658 0.21369951 -1.3307208 -343.10174 0 491000 -343.10174 -343.10174 -0.19617474 -0.0037284283 -0.31814097 -0.26665483 -343.10174 0 491100 -343.10174 -343.10174 -0.080006661 -0.065515898 -0.094489467 -0.080014617 -343.10174 0 491200 -343.10174 -343.10174 -0.01841301 -0.02459174 -0.0080434002 -0.02260389 -343.10174 0 491300 -343.10174 -343.10174 -0.0067150706 0.017436511 -0.014488108 -0.023093615 -343.10174 0 491400 -343.10174 -343.10174 -0.08661704 -0.12721605 -0.13663748 0.0040024144 -343.10174 0 491500 -343.10174 -343.10174 0.00026398024 0.00018065942 -0.00014782245 0.00075910376 -343.10174 0 491600 -343.10174 -343.10174 1.3365443e-05 6.5186475e-06 2.5153131e-05 8.4245501e-06 -343.10174 0 491700 -343.10174 -343.10174 -9.3583773e-09 3.4149833e-08 -3.4385989e-08 -2.7838976e-08 -343.10174 0 491728 -343.10174 -343.10174 -2.4016282e-08 8.4581884e-08 -1.1118271e-07 -4.544802e-08 -343.10174 0 Loop time of 0.475199 on 1 procs for 1063 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 = -343.101659032 -343.101740154 -343.101740154 Force two-norm initial, final = 0.111905 1.85146e-10 Force max component initial, final = 0.0945334 1.37732e-10 Final line search alpha, max atom move = 1 1.37732e-10 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38605 | 0.38605 | 0.38605 | 0.0 | 81.24 Neigh | 0.0061829 | 0.0061829 | 0.0061829 | 0.0 | 1.30 Comm | 0.019132 | 0.019132 | 0.019132 | 0.0 | 4.03 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.07 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.20 Other | | 0.06253 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 491728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491728 -343.13059 -343.13059 -25.367264 96.442963 33.443891 -205.98865 -343.13059 0 491800 -343.13094 -343.13094 -0.92831425 5.5033048 -10.766046 2.4777985 -343.13094 0 491900 -343.13095 -343.13095 -3.3727116 -4.5191769 -1.7238013 -3.8751567 -343.13095 0 492000 -343.13095 -343.13095 0.22603936 -0.074218756 0.15881483 0.593522 -343.13095 0 492100 -343.13095 -343.13095 0.036726447 -0.41366225 0.092477022 0.43136457 -343.13095 0 492200 -343.13095 -343.13095 0.0015977537 0.0034879704 -0.0077171734 0.0090224642 -343.13095 0 492300 -343.13095 -343.13095 0.00038644514 0.00046486075 0.00017255578 0.00052191888 -343.13095 0 492400 -343.13095 -343.13095 5.804929e-06 -1.1418852e-05 3.9014095e-05 -1.0180456e-05 -343.13095 0 492500 -343.13095 -343.13095 1.0404601e-07 4.6619421e-07 3.1466541e-07 -4.6872159e-07 -343.13095 0 492600 -343.13095 -343.13095 1.3323968e-08 1.4440638e-08 2.5211708e-08 3.1955815e-10 -343.13095 0 492700 -343.13095 -343.13095 -3.2045374e-09 -5.8897247e-09 -2.5662791e-09 -1.1576085e-09 -343.13095 0 492727 -343.13095 -343.13095 5.7737332e-09 3.7089683e-09 9.0927086e-09 4.5195228e-09 -343.13095 0 Loop time of 0.823633 on 1 procs for 999 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.130588666 -343.130951227 -343.130951227 Force two-norm initial, final = 0.293659 1.38605e-11 Force max component initial, final = 0.255178 1.12634e-11 Final line search alpha, max atom move = 1 1.12634e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63332 | 0.63332 | 0.63332 | 0.0 | 76.89 Neigh | 0.013572 | 0.013572 | 0.013572 | 0.0 | 1.65 Comm | 0.059849 | 0.059849 | 0.059849 | 0.0 | 7.27 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.03 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.11 Other | | 0.1157 | | | 14.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 492727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492727 -343.17756 -343.17756 -30.289992 167.55597 53.609948 -312.03589 -343.17756 0 492800 -343.1783 -343.1783 -4.165087 -3.4388097 -5.4766677 -3.5797837 -343.1783 0 492900 -343.17832 -343.17832 -0.089897577 -0.411515 0.0048941007 0.13692817 -343.17832 0 493000 -343.17832 -343.17832 -0.29394368 0.0015079545 -0.64890287 -0.23443612 -343.17832 0 493100 -343.17832 -343.17832 0.056560514 0.22319733 0.045966824 -0.099482609 -343.17832 0 493200 -343.17832 -343.17832 -7.0142541e-05 0.024390757 0.15233595 -0.17693713 -343.17832 0 493300 -343.17832 -343.17832 0.013612917 -0.094411908 0.015870714 0.11937995 -343.17832 0 493400 -343.17832 -343.17832 0.0041233345 0.013897798 0.017422017 -0.018949812 -343.17832 0 493500 -343.17832 -343.17832 0.06822781 0.085936311 0.06214669 0.056600428 -343.17832 0 493600 -343.17832 -343.17832 -0.00019059843 -0.0024053648 0.00067394713 0.0011596224 -343.17832 0 493677 -343.17832 -343.17832 0.0010087394 0.00031372875 0.0011928185 0.0015196711 -343.17832 0 Loop time of 0.866909 on 1 procs for 950 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.177556632 -343.178321557 -343.178321557 Force two-norm initial, final = 0.455669 2.43952e-06 Force max component initial, final = 0.386532 1.88273e-06 Final line search alpha, max atom move = 1 1.88273e-06 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70743 | 0.70743 | 0.70743 | 0.0 | 81.60 Neigh | 0.011887 | 0.011887 | 0.011887 | 0.0 | 1.37 Comm | 0.062809 | 0.062809 | 0.062809 | 0.0 | 7.25 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.03 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.10 Other | | 0.08361 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 493677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493677 -343.24103 -343.24103 -12.988402 254.17171 85.498729 -378.63565 -343.24103 0 493700 -343.24206 -343.24206 -29.792842 -55.02704 -51.306572 16.955087 -343.24206 0 493800 -343.24215 -343.24215 -1.2103003 -1.3368273 -1.2412269 -1.0528468 -343.24215 0 493900 -343.24216 -343.24216 0.73395279 0.53066418 1.0889429 0.58225129 -343.24216 0 494000 -343.24216 -343.24216 0.25477992 0.71746 0.32540202 -0.27852227 -343.24216 0 494100 -343.24216 -343.24216 -0.082154088 -0.046055377 -0.11139583 -0.089011062 -343.24216 0 494200 -343.24216 -343.24216 -0.0012249671 0.0021736034 -0.0048158655 -0.0010326392 -343.24216 0 494300 -343.24216 -343.24216 -0.00021741254 -0.00078228614 0.00022540956 -9.5361043e-05 -343.24216 0 494400 -343.24216 -343.24216 -0.00026108052 -0.00026313571 -0.00025188932 -0.00026821652 -343.24216 0 494412 -343.24216 -343.24216 4.8400424e-06 5.703397e-06 3.6751503e-06 5.1415799e-06 -343.24216 0 Loop time of 0.71591 on 1 procs for 735 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.241033953 -343.242159707 -343.242159707 Force two-norm initial, final = 0.588112 3.40823e-08 Force max component initial, final = 0.469006 7.06295e-09 Final line search alpha, max atom move = 1 7.06295e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52459 | 0.52459 | 0.52459 | 0.0 | 73.28 Neigh | 0.076794 | 0.076794 | 0.076794 | 0.0 | 10.73 Comm | 0.030309 | 0.030309 | 0.030309 | 0.0 | 4.23 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.03 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.09 Other | | 0.08337 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 494412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494412 -343.31778 -343.31778 18.336004 338.98178 130.49972 -414.47349 -343.31778 0 494500 -343.31915 -343.31915 -9.7390253 -1.2317608 -11.633256 -16.352059 -343.31915 0 494600 -343.31917 -343.31917 0.028130322 0.011124463 -0.30005506 0.37332156 -343.31917 0 494700 -343.31917 -343.31917 -0.66084593 -0.76488059 -0.50042383 -0.71723336 -343.31917 0 494800 -343.31917 -343.31917 -0.0019218075 -0.0069893214 -0.010548391 0.01177229 -343.31917 0 494900 -343.31917 -343.31917 -7.8378466e-07 5.488514e-08 -2.8899334e-06 4.8369429e-07 -343.31917 0 495000 -343.31917 -343.31917 -1.7738546e-08 -8.8088536e-09 -1.1230954e-08 -3.3175829e-08 -343.31917 0 495100 -343.31917 -343.31917 -1.4773803e-09 2.0079849e-09 -1.389693e-09 -5.0504326e-09 -343.31917 0 Loop time of 0.73225 on 1 procs for 688 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.317779893 -343.319165462 -343.319165462 Force two-norm initial, final = 0.696247 8.26827e-12 Force max component initial, final = 0.513376 6.25734e-12 Final line search alpha, max atom move = 1 6.25734e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53639 | 0.53639 | 0.53639 | 0.0 | 73.25 Neigh | 0.088818 | 0.088818 | 0.088818 | 0.0 | 12.13 Comm | 0.027269 | 0.027269 | 0.027269 | 0.0 | 3.72 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.10 Other | | 0.07893 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495100 -343.40414 -343.40414 45.875096 404.0136 168.78118 -435.16949 -343.40414 0 495200 -343.40569 -343.40569 -1.9164645 11.212328 2.2403164 -19.202038 -343.40569 0 495300 -343.40572 -343.40572 1.3730426 1.3089001 1.3183537 1.4918738 -343.40572 0 495400 -343.40572 -343.40572 0.092661145 -0.082738925 -0.12060598 0.48132834 -343.40572 0 495500 -343.40572 -343.40572 -0.33875464 -0.18864853 -0.45612783 -0.37148757 -343.40572 0 495600 -343.40572 -343.40572 0.012813943 0.01302591 0.013551792 0.011864127 -343.40572 0 495700 -343.40572 -343.40572 1.4970045e-05 -3.3817929e-05 -3.9481548e-05 0.00011820961 -343.40572 0 495731 -343.40572 -343.40572 -0.0001450205 -0.00010529802 -0.00014322837 -0.0001865351 -343.40572 0 Loop time of 0.680189 on 1 procs for 631 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.404138179 -343.405715761 -343.405715761 Force two-norm initial, final = 0.778164 3.74909e-07 Force max component initial, final = 0.539006 2.31126e-07 Final line search alpha, max atom move = 1 2.31126e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52051 | 0.52051 | 0.52051 | 0.0 | 76.52 Neigh | 0.03735 | 0.03735 | 0.03735 | 0.0 | 5.49 Comm | 0.025025 | 0.025025 | 0.025025 | 0.0 | 3.68 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.09 Other | | 0.09657 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 495731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495731 -343.49505 -343.49505 18.741524 374.39279 162.45614 -480.62435 -343.49505 0 495800 -343.49696 -343.49696 -3.3745981 -2.9409474 -2.6003427 -4.5825041 -343.49696 0 495900 -343.497 -343.497 0.19714267 -0.00038408917 1.020753 -0.42894094 -343.497 0 496000 -343.497 -343.497 0.14740738 0.70980028 -0.58560344 0.3180253 -343.497 0 496100 -343.497 -343.497 0.012922325 0.35710101 -0.22746628 -0.090867751 -343.497 0 496200 -343.497 -343.497 -0.0053132536 0.0099175187 -0.023982521 -0.0018747586 -343.497 0 496281 -343.497 -343.497 -1.0464951e-07 -0.00020126664 -4.8251904e-05 0.0002492046 -343.497 0 Loop time of 0.567828 on 1 procs for 550 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.49504719 -343.496999297 -343.496999297 Force two-norm initial, final = 0.79759 4.23217e-07 Force max component initial, final = 0.595321 3.08787e-07 Final line search alpha, max atom move = 1 3.08787e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37449 | 0.37449 | 0.37449 | 0.0 | 65.95 Neigh | 0.048047 | 0.048047 | 0.048047 | 0.0 | 8.46 Comm | 0.011016 | 0.011016 | 0.011016 | 0.0 | 1.94 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.08 Other | | 0.1337 | | | 23.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 496281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496281 -343.58176 -343.58176 -47.932565 281.8255 112.71171 -538.33491 -343.58176 0 496300 -343.58391 -343.58391 6.2489457 -6.9567818 10.497216 15.206403 -343.58391 0 496400 -343.58416 -343.58416 5.3903962 18.033975 -20.348407 18.48562 -343.58416 0 496500 -343.58417 -343.58417 0.77539414 0.56747098 1.627994 0.13071747 -343.58417 0 496600 -343.58417 -343.58417 -0.4365407 -0.13808969 -0.64810117 -0.52343124 -343.58417 0 496700 -343.58417 -343.58417 -0.001451814 -0.0073181507 0.0028891517 7.3556854e-05 -343.58417 0 496800 -343.58417 -343.58417 -1.5464666e-05 3.270634e-05 -8.2158561e-05 3.0582226e-06 -343.58417 0 496900 -343.58417 -343.58417 -2.9170747e-07 -3.6601866e-07 -2.5710793e-07 -2.5199583e-07 -343.58417 0 497000 -343.58417 -343.58417 2.6728589e-09 1.3829045e-09 2.4263046e-09 4.2093675e-09 -343.58417 0 497027 -343.58417 -343.58417 -3.7166348e-09 -1.1242014e-08 3.807284e-10 -2.8861904e-10 -343.58417 0 Loop time of 0.707422 on 1 procs for 746 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.581761329 -343.584173962 -343.584173962 Force two-norm initial, final = 0.786768 1.48312e-11 Force max component initial, final = 0.666813 1.39203e-11 Final line search alpha, max atom move = 1 1.39203e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52794 | 0.52794 | 0.52794 | 0.0 | 74.63 Neigh | 0.038512 | 0.038512 | 0.038512 | 0.0 | 5.44 Comm | 0.055533 | 0.055533 | 0.055533 | 0.0 | 7.85 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.03 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.10 Other | | 0.08454 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 101 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497027 -343.65232 -343.65232 -51.752113 284.21085 74.748351 -514.21554 -343.65232 0 497100 -343.65457 -343.65457 8.3493091 35.334042 -28.11638 17.830265 -343.65457 0 497200 -343.65462 -343.65462 0.38572279 -1.2495668 3.6166991 -1.2099639 -343.65462 0 497300 -343.65462 -343.65462 -0.17045053 -0.28692389 -0.22573837 0.0013106651 -343.65462 0 497400 -343.65462 -343.65462 -0.27835109 -0.49608886 -0.12930458 -0.20965985 -343.65462 0 497500 -343.65462 -343.65462 -0.0087057357 -0.010660005 -0.012112254 -0.0033449479 -343.65462 0 497600 -343.65462 -343.65462 5.4421665e-08 1.4632084e-06 -7.35878e-07 -5.6406545e-07 -343.65462 0 497603 -343.65462 -343.65462 1.6895291e-08 1.3421999e-07 5.1316385e-07 -5.9669797e-07 -343.65462 0 Loop time of 0.321435 on 1 procs for 576 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 = -343.65231598 -343.654622224 -343.654622224 Force two-norm initial, final = 0.753964 2.12056e-09 Force max component initial, final = 0.636922 7.39327e-10 Final line search alpha, max atom move = 1 7.39327e-10 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23902 | 0.23902 | 0.23902 | 0.0 | 74.36 Neigh | 0.029382 | 0.029382 | 0.029382 | 0.0 | 9.14 Comm | 0.014335 | 0.014335 | 0.014335 | 0.0 | 4.46 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.05 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.19 Other | | 0.03793 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497603 -343.69719 -343.69719 22.662447 411.08644 49.015646 -392.11475 -343.69719 0 497700 -343.69876 -343.69876 -21.132806 -19.183067 -15.629896 -28.585454 -343.69876 0 497800 -343.69878 -343.69878 -5.6760017 -10.002488 -0.85645686 -6.16906 -343.69878 0 497900 -343.69878 -343.69878 -0.42470522 0.078018698 -0.57408476 -0.77804959 -343.69878 0 498000 -343.69878 -343.69878 -1.1601852 -0.4268924 -1.4352867 -1.6183766 -343.69878 0 498100 -343.69878 -343.69878 -0.035570724 -0.10968445 -0.050519024 0.053491298 -343.69878 0 498200 -343.69878 -343.69878 -0.0064947801 -0.0090020985 -0.0056373711 -0.0048448707 -343.69878 0 498300 -343.69878 -343.69878 -0.0010961768 -0.0028329933 -0.0021583786 0.0017028414 -343.69878 0 498400 -343.69878 -343.69878 6.5025453e-07 1.5231024e-06 1.1973255e-06 -7.6966429e-07 -343.69878 0 498500 -343.69878 -343.69878 9.7596555e-08 1.5121546e-07 -6.3939563e-08 2.0551377e-07 -343.69878 0 498600 -343.69878 -343.69878 1.6781813e-09 2.1312679e-09 -3.7963062e-09 6.6995821e-09 -343.69878 0 498614 -343.69878 -343.69878 -3.449404e-11 -7.8908923e-10 -2.8160624e-10 9.6721335e-10 -343.69878 0 Loop time of 0.743659 on 1 procs for 1011 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.6971913 -343.698779976 -343.698779976 Force two-norm initial, final = 0.718854 4.2022e-12 Force max component initial, final = 0.509171 1.1984e-12 Final line search alpha, max atom move = 1 1.1984e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62916 | 0.62916 | 0.62916 | 0.0 | 84.60 Neigh | 0.027658 | 0.027658 | 0.027658 | 0.0 | 3.72 Comm | 0.021059 | 0.021059 | 0.021059 | 0.0 | 2.83 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.04 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.13 Other | | 0.06453 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 498614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498614 -343.71672 -343.71672 26.909064 361.42919 20.337886 -301.03989 -343.71672 0 498700 -343.71779 -343.71779 -3.9984774 -1.354368 -8.070696 -2.5703682 -343.71779 0 498800 -343.7178 -343.7178 2.2680333 -0.51779491 3.7641026 3.5577924 -343.7178 0 498900 -343.7178 -343.7178 0.22108106 0.4747363 0.042018479 0.14648841 -343.7178 0 499000 -343.7178 -343.7178 0.0099038435 0.054457584 -0.0018236184 -0.022922435 -343.7178 0 499100 -343.7178 -343.7178 0.028972636 0.056027073 -0.05171264 0.082603474 -343.7178 0 499200 -343.7178 -343.7178 0.0071288834 0.032151203 -0.0048800859 -0.0058844673 -343.7178 0 499300 -343.7178 -343.7178 0.00022235522 0.10853842 -0.0075750249 -0.10029633 -343.7178 0 499400 -343.7178 -343.7178 -0.00010210639 0.00045464754 -0.0004775378 -0.00028342891 -343.7178 0 499500 -343.7178 -343.7178 3.6518065e-05 1.9697857e-05 0.00011281732 -2.2960977e-05 -343.7178 0 499531 -343.7178 -343.7178 1.1609521e-05 0.00016702109 -5.7052527e-05 -7.5140005e-05 -343.7178 0 Loop time of 0.85178 on 1 procs for 917 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.716723676 -343.717802438 -343.717802438 Force two-norm initial, final = 0.591215 2.48224e-07 Force max component initial, final = 0.447675 2.06788e-07 Final line search alpha, max atom move = 1 2.06788e-07 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66682 | 0.66682 | 0.66682 | 0.0 | 78.29 Neigh | 0.020546 | 0.020546 | 0.020546 | 0.0 | 2.41 Comm | 0.038182 | 0.038182 | 0.038182 | 0.0 | 4.48 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.03 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.09 Other | | 0.1252 | | | 14.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 81 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499531 -343.7251 -343.7251 -40.5017 105.05659 13.410875 -239.97257 -343.7251 0 499600 -343.72575 -343.72575 15.96415 20.900404 23.619592 3.3724529 -343.72575 0 499700 -343.72577 -343.72577 6.1838101 7.2874888 9.4791154 1.784826 -343.72577 0 499800 -343.72578 -343.72578 -0.34563935 -0.40461487 -0.62159089 -0.010712294 -343.72578 0 499900 -343.72578 -343.72578 0.082719692 0.14734458 0.0029935674 0.097820928 -343.72578 0 500000 -343.72578 -343.72578 -0.00060571806 0.026975165 -0.077438236 0.048645917 -343.72578 0 500100 -343.72578 -343.72578 -0.00087595733 3.8287375e-05 -2.3179645e-05 -0.0026429797 -343.72578 0 500200 -343.72578 -343.72578 0.0030629929 0.0030549164 0.0030075124 0.00312655 -343.72578 0 500300 -343.72578 -343.72578 2.7932416e-05 3.8226898e-05 1.4871086e-05 3.0699264e-05 -343.72578 0 500364 -343.72578 -343.72578 2.7244285e-07 1.9493212e-07 3.5509654e-07 2.672999e-07 -343.72578 0 Loop time of 0.951257 on 1 procs for 833 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.725095419 -343.725778901 -343.725778901 Force two-norm initial, final = 0.333423 6.34209e-10 Force max component initial, final = 0.297231 4.39806e-10 Final line search alpha, max atom move = 1 4.39806e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78385 | 0.78385 | 0.78385 | 0.0 | 82.40 Neigh | 0.053585 | 0.053585 | 0.053585 | 0.0 | 5.63 Comm | 0.019112 | 0.019112 | 0.019112 | 0.0 | 2.01 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.03 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.10 Other | | 0.09352 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 500364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500364 -343.73376 -343.73376 -34.727758 -114.2543 56.502663 -46.431643 -343.73376 0 500400 -343.7342 -343.7342 10.122291 5.4945137 16.119893 8.7524656 -343.7342 0 500500 -343.73424 -343.73424 2.1864247 1.5037578 0.65454115 4.4009753 -343.73424 0 500600 -343.73425 -343.73425 0.55351912 0.63052997 0.59247116 0.43755622 -343.73425 0 500700 -343.73425 -343.73425 -0.21987346 -0.52501294 -0.25373201 0.11912457 -343.73425 0 500800 -343.73425 -343.73425 -0.00045957667 -0.00060525982 -0.00055091268 -0.00022255751 -343.73425 0 500837 -343.73425 -343.73425 7.6976019e-05 -0.00094963815 0.00086549159 0.00031507462 -343.73425 0 Loop time of 0.737382 on 1 procs for 473 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.733758297 -343.734247876 -343.734247876 Force two-norm initial, final = 0.180993 1.66309e-06 Force max component initial, final = 0.141503 1.17622e-06 Final line search alpha, max atom move = 1 1.17622e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51832 | 0.51832 | 0.51832 | 0.0 | 70.29 Neigh | 0.036469 | 0.036469 | 0.036469 | 0.0 | 4.95 Comm | 0.0643 | 0.0643 | 0.0643 | 0.0 | 8.72 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.08 Other | | 0.1176 | | | 15.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 500837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500837 -343.7352 -343.7352 -2.9645104 -315.26826 126.03408 180.34065 -343.7352 0 500900 -343.73578 -343.73578 -5.1701112 -4.6556736 -3.1910585 -7.6636014 -343.73578 0 501000 -343.73579 -343.73579 -0.78004635 -0.49596442 -0.55833991 -1.2858347 -343.73579 0 501100 -343.73579 -343.73579 0.013657954 -0.22365352 0.010361601 0.25426578 -343.73579 0 501200 -343.73579 -343.73579 -0.023794735 -0.089495089 0.032686178 -0.014575293 -343.73579 0 501300 -343.73579 -343.73579 0.023043942 0.031670568 -0.014080655 0.051541911 -343.73579 0 501400 -343.73579 -343.73579 5.6731131e-05 7.0631236e-05 0.00037534138 -0.00027577922 -343.73579 0 501500 -343.73579 -343.73579 1.9294332e-07 1.1474466e-07 2.5115461e-08 4.3896984e-07 -343.73579 0 501535 -343.73579 -343.73579 -1.496269e-06 -2.0047066e-06 -8.4664295e-07 -1.6374574e-06 -343.73579 0 Loop time of 0.776128 on 1 procs for 698 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.735195732 -343.735793137 -343.735793137 Force two-norm initial, final = 0.482921 3.46226e-09 Force max component initial, final = 0.390436 2.48373e-09 Final line search alpha, max atom move = 1 2.48373e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55958 | 0.55958 | 0.55958 | 0.0 | 72.10 Neigh | 0.036634 | 0.036634 | 0.036634 | 0.0 | 4.72 Comm | 0.027656 | 0.027656 | 0.027656 | 0.0 | 3.56 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.03 Modify | 0.015392 | 0.015392 | 0.015392 | 0.0 | 1.98 Other | | 0.1367 | | | 17.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 501535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501535 -343.71494 -343.71494 31.076147 -408.84426 159.22759 342.84511 -343.71494 0 501600 -343.7164 -343.7164 2.7397426 2.1786722 10.130293 -4.0897369 -343.7164 0 501700 -343.71643 -343.71643 0.87790029 1.1084456 0.80078071 0.72447456 -343.71643 0 501800 -343.71643 -343.71643 0.1045169 0.28208314 -0.29164584 0.32311341 -343.71643 0 501900 -343.71643 -343.71643 0.11398716 0.096430187 0.18498462 0.06054668 -343.71643 0 502000 -343.71643 -343.71643 9.5788872e-05 0.00045111732 0.00050484739 -0.00066859809 -343.71643 0 502100 -343.71643 -343.71643 9.5660927e-05 8.2670148e-05 4.928308e-05 0.00015502955 -343.71643 0 502109 -343.71643 -343.71643 -3.5262468e-06 -3.690424e-06 -3.5669807e-06 -3.3213356e-06 -343.71643 0 Loop time of 0.672453 on 1 procs for 574 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.714944152 -343.716433353 -343.716433353 Force two-norm initial, final = 0.703112 8.3335e-09 Force max component initial, final = 0.506332 4.57306e-09 Final line search alpha, max atom move = 1 4.57306e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49519 | 0.49519 | 0.49519 | 0.0 | 73.64 Neigh | 0.035553 | 0.035553 | 0.035553 | 0.0 | 5.29 Comm | 0.058264 | 0.058264 | 0.058264 | 0.0 | 8.66 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.09 Other | | 0.08266 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 502109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502109 -343.66922 -343.66922 129.13574 -264.11405 132.66044 518.86085 -343.66922 0 502200 -343.67169 -343.67169 -2.1373067 -14.026484 10.315263 -2.7006995 -343.67169 0 502300 -343.67172 -343.67172 -1.2947552 -1.9896708 -1.1595004 -0.73509455 -343.67172 0 502400 -343.67173 -343.67173 0.4921406 0.48277467 0.61721338 0.37643376 -343.67173 0 502500 -343.67173 -343.67173 0.34145039 0.83731185 0.35056505 -0.16352573 -343.67173 0 502600 -343.67173 -343.67173 0.067174377 0.088571218 0.14250935 -0.029557433 -343.67173 0 502700 -343.67173 -343.67173 0.17596281 -0.07405995 0.21779197 0.3841564 -343.67173 0 502800 -343.67173 -343.67173 0.030876191 -0.00011332138 0.043678442 0.049063452 -343.67173 0 502900 -343.67173 -343.67173 0.0078556549 -0.064853496 0.044320175 0.044100285 -343.67173 0 503000 -343.67173 -343.67173 -0.00079912136 -0.000687441 1.9961128e-05 -0.0017298842 -343.67173 0 503017 -343.67173 -343.67173 1.2999025e-05 -6.8828184e-05 3.2957304e-05 7.4867954e-05 -343.67173 0 Loop time of 1.14762 on 1 procs for 908 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.669217624 -343.671728981 -343.671728981 Force two-norm initial, final = 0.763635 3.18074e-07 Force max component initial, final = 0.642606 1.10147e-07 Final line search alpha, max atom move = 1 1.10147e-07 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96723 | 0.96723 | 0.96723 | 0.0 | 84.28 Neigh | 0.066866 | 0.066866 | 0.066866 | 0.0 | 5.83 Comm | 0.020746 | 0.020746 | 0.020746 | 0.0 | 1.81 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.03 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.08 Other | | 0.09154 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503017 -343.60336 -343.60336 143.83617 -180.93523 26.374212 586.06951 -343.60336 0 503100 -343.60614 -343.60614 -15.135328 -18.171406 -15.205947 -12.028632 -343.60614 0 503200 -343.60616 -343.60616 2.8736173 3.738112 2.1089687 2.7737712 -343.60616 0 503300 -343.60616 -343.60616 -0.30147382 -0.26305345 -0.45045252 -0.1909155 -343.60616 0 503400 -343.60616 -343.60616 0.056158896 0.10675081 0.020338239 0.041387636 -343.60616 0 503500 -343.60616 -343.60616 0.10738937 0.11998893 0.21459789 -0.012418698 -343.60616 0 503600 -343.60616 -343.60616 0.039216672 0.018415338 0.12644947 -0.027214791 -343.60616 0 503700 -343.60616 -343.60616 0.017928015 0.029443086 -0.0049913363 0.029332294 -343.60616 0 503800 -343.60616 -343.60616 3.2555435e-05 -0.0018260256 -5.0098279e-05 0.0019737902 -343.60616 0 503900 -343.60616 -343.60616 -2.3796075e-06 7.6245276e-05 -6.4157597e-05 -1.9226501e-05 -343.60616 0 504000 -343.60616 -343.60616 -9.8776706e-08 1.8716447e-06 1.2768628e-06 -3.4448376e-06 -343.60616 0 504100 -343.60616 -343.60616 6.2069982e-09 6.5280372e-09 3.8998612e-09 8.1930963e-09 -343.60616 0 504200 -343.60616 -343.60616 -6.8314869e-09 -5.6037057e-09 -2.7210106e-09 -1.2169745e-08 -343.60616 0 504300 -343.60616 -343.60616 -1.0829162e-09 1.0273999e-09 -4.702328e-10 -3.8059158e-09 -343.60616 0 504400 -343.60616 -343.60616 4.0391374e-10 1.1701992e-09 -7.5006883e-10 7.9161082e-10 -343.60616 0 504408 -343.60616 -343.60616 -2.0389248e-09 -3.7481035e-09 -9.1180956e-10 -1.4568612e-09 -343.60616 0 Loop time of 1.80702 on 1 procs for 1391 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.60336151 -343.606161524 -343.606161524 Force two-norm initial, final = 0.787726 5.19872e-12 Force max component initial, final = 0.725923 4.64434e-12 Final line search alpha, max atom move = 1 4.64434e-12 Iterations, force evaluations = 1391 2782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4276 | 1.4276 | 1.4276 | 0.0 | 79.00 Neigh | 0.047183 | 0.047183 | 0.047183 | 0.0 | 2.61 Comm | 0.045261 | 0.045261 | 0.045261 | 0.0 | 2.50 Output | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.03 Modify | 0.0015447 | 0.0015447 | 0.0015447 | 0.0 | 0.09 Other | | 0.2849 | | | 15.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 504408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504408 -343.5255 -343.5255 51.047709 -264.79558 -109.33433 527.27304 -343.5255 0 504500 -343.52769 -343.52769 2.2179827 10.869152 -1.2655773 -2.9496262 -343.52769 0 504600 -343.52773 -343.52773 2.2473426 0.4954193 1.9394932 4.3071154 -343.52773 0 504700 -343.52773 -343.52773 0.1582021 0.17037676 0.78809522 -0.48386569 -343.52773 0 504800 -343.52773 -343.52773 0.014784498 -0.015829505 0.10813588 -0.047952877 -343.52773 0 504900 -343.52773 -343.52773 -0.00019507811 0.0086118675 -0.017472979 0.0082758774 -343.52773 0 505000 -343.52773 -343.52773 0.00025264589 0.00060086731 0.0001136846 4.3385768e-05 -343.52773 0 505100 -343.52773 -343.52773 -1.7474858e-05 -2.363606e-05 -1.2265588e-05 -1.6522928e-05 -343.52773 0 505200 -343.52773 -343.52773 -8.3595802e-10 1.375251e-08 -6.9011667e-09 -9.3592168e-09 -343.52773 0 505275 -343.52773 -343.52773 -1.9508574e-08 -2.9382962e-08 -1.6550049e-08 -1.2592709e-08 -343.52773 0 Loop time of 1.26909 on 1 procs for 867 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.525498187 -343.527733696 -343.527733696 Force two-norm initial, final = 0.765178 4.85419e-11 Force max component initial, final = 0.653172 3.64096e-11 Final line search alpha, max atom move = 1 3.64096e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98494 | 0.98494 | 0.98494 | 0.0 | 77.61 Neigh | 0.024063 | 0.024063 | 0.024063 | 0.0 | 1.90 Comm | 0.083348 | 0.083348 | 0.083348 | 0.0 | 6.57 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.07 Other | | 0.1755 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 505275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505275 -343.44477 -343.44477 -54.956955 -393.18312 -191.7973 420.10956 -343.44477 0 505300 -343.44609 -343.44609 -13.440357 -11.774484 -17.197764 -11.348823 -343.44609 0 505400 -343.44621 -343.44621 -1.4024324 -1.6299599 -0.9258772 -1.65146 -343.44621 0 505500 -343.44622 -343.44622 -0.51112895 0.37570595 -1.0566491 -0.85244371 -343.44622 0 505600 -343.44622 -343.44622 -0.21303629 -0.37912017 -0.062247712 -0.197741 -343.44622 0 505700 -343.44622 -343.44622 0.0075161833 0.0089857746 0.0043563572 0.009206418 -343.44622 0 505800 -343.44622 -343.44622 -0.002107618 -0.0026050215 -0.0021183655 -0.001599467 -343.44622 0 505900 -343.44622 -343.44622 8.7906436e-05 0.00010593997 0.00010159417 5.6185167e-05 -343.44622 0 505994 -343.44622 -343.44622 -1.359814e-05 -1.499005e-05 -7.0799394e-06 -1.872443e-05 -343.44622 0 Loop time of 0.85572 on 1 procs for 719 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.444771003 -343.446219023 -343.446219023 Force two-norm initial, final = 0.76479 4.27507e-08 Force max component initial, final = 0.520443 2.31877e-08 Final line search alpha, max atom move = 1 2.31877e-08 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.685 | 0.685 | 0.685 | 0.0 | 80.05 Neigh | 0.029993 | 0.029993 | 0.029993 | 0.0 | 3.50 Comm | 0.032611 | 0.032611 | 0.032611 | 0.0 | 3.81 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.09 Other | | 0.1071 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 505994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505994 -343.36835 -343.36835 -85.688928 -417.95519 -193.60099 354.48939 -343.36835 0 506000 -343.36896 -343.36896 -109.9251 -465.69452 -157.95637 293.87559 -343.36896 0 506100 -343.36936 -343.36936 -6.8104 1.3779592 -13.074746 -8.734413 -343.36936 0 506200 -343.36937 -343.36937 -0.72874829 -2.5637247 0.84902686 -0.47154702 -343.36937 0 506300 -343.36937 -343.36937 -0.49463936 -0.91813019 -0.15488486 -0.41090302 -343.36937 0 506400 -343.36937 -343.36937 -0.11331289 -0.26704153 -0.032509322 -0.040387806 -343.36937 0 506500 -343.36937 -343.36937 -0.08315213 -0.016640349 -0.10097028 -0.13184576 -343.36937 0 506600 -343.36937 -343.36937 -0.092826644 -0.1558702 0.040670998 -0.16328073 -343.36937 0 506700 -343.36937 -343.36937 -0.048720209 -0.21018964 0.025702336 0.038326677 -343.36937 0 506800 -343.36937 -343.36937 0.006271083 0.021841559 -0.0025866647 -0.00044164562 -343.36937 0 506900 -343.36937 -343.36937 2.828917e-05 4.268745e-05 3.4699212e-05 7.4808487e-06 -343.36937 0 506925 -343.36937 -343.36937 -5.7567538e-05 0.00016222334 -0.00015642223 -0.00017850373 -343.36937 0 Loop time of 1.06568 on 1 procs for 931 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.368347732 -343.369366345 -343.369366345 Force two-norm initial, final = 0.729696 3.57883e-07 Force max component initial, final = 0.517751 2.21045e-07 Final line search alpha, max atom move = 1 2.21045e-07 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80674 | 0.80674 | 0.80674 | 0.0 | 75.70 Neigh | 0.085206 | 0.085206 | 0.085206 | 0.0 | 8.00 Comm | 0.020343 | 0.020343 | 0.020343 | 0.0 | 1.91 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.03 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.10 Other | | 0.1521 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 506925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506925 -343.30135 -343.30135 -61.485278 -349.30437 -154.85144 319.69998 -343.30135 0 507000 -343.30214 -343.30214 -31.021722 -39.989599 -33.959514 -19.116053 -343.30214 0 507100 -343.30216 -343.30216 -1.401716 -4.2561847 0.7720323 -0.72099568 -343.30216 0 507200 -343.30216 -343.30216 0.29375792 0.33864416 0.13777531 0.40485428 -343.30216 0 507300 -343.30216 -343.30216 0.0018620099 0.1273502 -0.0042910877 -0.11747309 -343.30216 0 507400 -343.30216 -343.30216 0.0040217667 0.0041610515 -0.001441496 0.0093457446 -343.30216 0 507500 -343.30216 -343.30216 -0.00080088609 -0.00077185134 -0.00098919321 -0.00064161372 -343.30216 0 507549 -343.30216 -343.30216 -0.0010010882 -0.0012658514 -0.0013700236 -0.00036738977 -343.30216 0 Loop time of 0.795348 on 1 procs for 624 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.301354178 -343.302160809 -343.302160809 Force two-norm initial, final = 0.626263 2.36415e-06 Force max component initial, final = 0.432679 1.69703e-06 Final line search alpha, max atom move = 1 1.69703e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60988 | 0.60988 | 0.60988 | 0.0 | 76.68 Neigh | 0.036253 | 0.036253 | 0.036253 | 0.0 | 4.56 Comm | 0.013245 | 0.013245 | 0.013245 | 0.0 | 1.67 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.03 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.08 Other | | 0.1351 | | | 16.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 507549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507549 -343.24765 -343.24765 -31.961015 -257.06844 -113.01413 274.19953 -343.24765 0 507600 -343.24822 -343.24822 13.640014 24.177473 22.127341 -5.3847715 -343.24822 0 507700 -343.24823 -343.24823 -1.0784808 -0.95035668 -1.3815263 -0.90355936 -343.24823 0 507800 -343.24823 -343.24823 -0.2121061 0.48547464 -0.48614436 -0.63564857 -343.24823 0 507900 -343.24823 -343.24823 -0.18196408 -0.15096359 -0.30023034 -0.094698305 -343.24823 0 508000 -343.24823 -343.24823 -0.0029959329 -0.031455661 0.02745456 -0.004986697 -343.24823 0 508100 -343.24823 -343.24823 0.00094777994 0.0017027528 0.00075050913 0.00039007792 -343.24823 0 508197 -343.24823 -343.24823 0.00028172773 -0.00019227397 9.9456262e-05 0.00093800089 -343.24823 0 Loop time of 0.805448 on 1 procs for 648 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.247648724 -343.248233479 -343.248233479 Force two-norm initial, final = 0.494694 1.19333e-06 Force max component initial, final = 0.339633 1.16159e-06 Final line search alpha, max atom move = 1 1.16159e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66329 | 0.66329 | 0.66329 | 0.0 | 82.35 Neigh | 0.042033 | 0.042033 | 0.042033 | 0.0 | 5.22 Comm | 0.014811 | 0.014811 | 0.014811 | 0.0 | 1.84 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.08 Other | | 0.08447 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 508197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508197 -343.2108 -343.2108 -2.1526953 -153.233 -65.188074 211.96299 -343.2108 0 508200 -343.21091 -343.21091 -129.33314 -10.431753 -274.97107 -102.59659 -343.21091 0 508300 -343.21115 -343.21115 0.55968745 0.76311879 0.54458661 0.37135695 -343.21115 0 508400 -343.21115 -343.21115 0.16629266 0.98890689 0.82998675 -1.3200157 -343.21115 0 508500 -343.21115 -343.21115 0.23435146 0.45406743 0.11493425 0.1340527 -343.21115 0 508600 -343.21115 -343.21115 0.0078037323 0.0070058837 0.012848844 0.0035564689 -343.21115 0 508700 -343.21115 -343.21115 0.039743018 0.048283533 0.055123075 0.015822446 -343.21115 0 508800 -343.21115 -343.21115 -0.0049547913 0.020878639 -0.0083468345 -0.027396178 -343.21115 0 508900 -343.21115 -343.21115 0.00086658028 -0.0082799929 0.0070264386 0.0038532951 -343.21115 0 509000 -343.21115 -343.21115 -3.8208302e-05 -6.8728953e-06 -0.00015600803 4.8256016e-05 -343.21115 0 509100 -343.21115 -343.21115 7.8512232e-08 5.0888853e-07 4.1210769e-07 -6.8545953e-07 -343.21115 0 509200 -343.21115 -343.21115 -3.4475634e-09 -6.0367613e-09 -1.4333863e-09 -2.8725427e-09 -343.21115 0 509259 -343.21115 -343.21115 -2.9039287e-09 2.7280559e-09 -2.914166e-09 -8.525676e-09 -343.21115 0 Loop time of 1.3262 on 1 procs for 1062 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.210801374 -343.211153823 -343.211153823 Force two-norm initial, final = 0.341461 1.17821e-11 Force max component initial, final = 0.262541 1.05587e-11 Final line search alpha, max atom move = 1 1.05587e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.011 | 1.011 | 1.011 | 0.0 | 76.23 Neigh | 0.093976 | 0.093976 | 0.093976 | 0.0 | 7.09 Comm | 0.04978 | 0.04978 | 0.04978 | 0.0 | 3.75 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.03 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.08 Other | | 0.1701 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 509259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509259 -343.19318 -343.19318 9.4915511 -62.326745 -24.074217 114.87561 -343.19318 0 509300 -343.19331 -343.19331 -0.013938799 -5.3162449 0.0073758673 5.2670527 -343.19331 0 509400 -343.19331 -343.19331 -1.1310528 -0.91524463 -0.55433863 -1.9235753 -343.19331 0 509500 -343.19331 -343.19331 1.4456839 -0.35794777 2.3413611 2.3536383 -343.19331 0 509600 -343.19331 -343.19331 0.064772102 0.031814306 0.19793394 -0.035431943 -343.19331 0 509666 -343.19331 -343.19331 -0.015771782 -0.0076680753 -0.01355668 -0.02609059 -343.19331 0 Loop time of 0.413462 on 1 procs for 407 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.193175636 -343.19331265 -343.19331265 Force two-norm initial, final = 0.17062 3.80472e-05 Force max component initial, final = 0.142289 3.23151e-05 Final line search alpha, max atom move = 1 3.23151e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32948 | 0.32948 | 0.32948 | 0.0 | 79.69 Neigh | 0.025014 | 0.025014 | 0.025014 | 0.0 | 6.05 Comm | 0.032235 | 0.032235 | 0.032235 | 0.0 | 7.80 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.10 Other | | 0.02617 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 509666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509666 -343.19541 -343.19541 -1.322507 7.1192966 2.4237226 -13.51054 -343.19541 0 509700 -343.19544 -343.19544 1.7162355 1.178187 2.0892772 1.8812421 -343.19544 0 509800 -343.19545 -343.19545 -0.11176693 -0.074670548 -0.11651639 -0.14411385 -343.19545 0 509900 -343.19545 -343.19545 0.25165839 0.76773731 0.5375372 -0.55029934 -343.19545 0 510000 -343.19545 -343.19545 0.089174363 -0.92670868 0.90669472 0.28753705 -343.19545 0 510100 -343.19545 -343.19545 -0.25055639 -0.4146879 0.13304217 -0.47002344 -343.19545 0 510200 -343.19545 -343.19545 -0.056232512 0.007830147 -0.037051821 -0.13947586 -343.19545 0 510300 -343.19545 -343.19545 -0.011410707 -0.018500677 -0.024276597 0.0085451531 -343.19545 0 510303 -343.19545 -343.19545 0.014780646 0.043234434 0.017426023 -0.016318519 -343.19545 0 Loop time of 0.713675 on 1 procs for 637 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.195407396 -343.195448447 -343.195448447 Force two-norm initial, final = 0.0310686 6.31391e-05 Force max component initial, final = 0.0167349 5.35522e-05 Final line search alpha, max atom move = 1 5.35522e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60433 | 0.60433 | 0.60433 | 0.0 | 84.68 Neigh | 0.020018 | 0.020018 | 0.020018 | 0.0 | 2.80 Comm | 0.013105 | 0.013105 | 0.013105 | 0.0 | 1.84 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.03 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.10 Other | | 0.07528 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 510303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510303 -343.21735 -343.21735 -9.0594528 78.037625 31.491586 -136.70757 -343.21735 0 510400 -343.21752 -343.21752 0.16871345 0.54856944 0.56025491 -0.602684 -343.21752 0 510500 -343.21752 -343.21752 -0.26500314 -0.26874312 -0.39544736 -0.13081894 -343.21752 0 510600 -343.21752 -343.21752 -0.1397903 -0.24540027 -0.01094709 -0.16302355 -343.21752 0 510700 -343.21752 -343.21752 -0.2848052 -0.083765391 -0.52332732 -0.24732288 -343.21752 0 510800 -343.21752 -343.21752 -0.0079670547 -0.0146182 -0.0026765917 -0.0066063728 -343.21752 0 510900 -343.21752 -343.21752 -0.0094523111 -0.020251873 0.00069431185 -0.0087993722 -343.21752 0 511000 -343.21752 -343.21752 -0.0042901922 -0.008053358 0.0013555294 -0.006172748 -343.21752 0 511100 -343.21752 -343.21752 -0.00029153278 -0.0012227008 0.00033531677 1.2785674e-05 -343.21752 0 511200 -343.21752 -343.21752 -7.950417e-08 -1.3079228e-06 -5.534405e-07 1.6228508e-06 -343.21752 0 511300 -343.21752 -343.21752 -2.6330777e-08 -3.1411492e-08 -1.0604485e-08 -3.6976353e-08 -343.21752 0 511400 -343.21752 -343.21752 -7.5397444e-09 -2.4539603e-08 -2.0019023e-09 3.9222719e-09 -343.21752 0 511500 -343.21752 -343.21752 8.652085e-09 1.2651871e-08 -2.0494079e-09 1.5353792e-08 -343.21752 0 511581 -343.21752 -343.21752 6.5296271e-09 1.0032163e-08 -4.9229597e-09 1.4479678e-08 -343.21752 0 Loop time of 1.27398 on 1 procs for 1278 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.217345603 -343.217523157 -343.217523157 Force two-norm initial, final = 0.205095 2.27578e-11 Force max component initial, final = 0.169333 1.79365e-11 Final line search alpha, max atom move = 1 1.79365e-11 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0406 | 1.0406 | 1.0406 | 0.0 | 81.68 Neigh | 0.025677 | 0.025677 | 0.025677 | 0.0 | 2.02 Comm | 0.07015 | 0.07015 | 0.07015 | 0.0 | 5.51 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.03 Modify | 0.0013816 | 0.0013816 | 0.0013816 | 0.0 | 0.11 Other | | 0.1359 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511581 -343.25806 -343.25806 7.1105624 169.82926 74.567676 -223.06525 -343.25806 0 511600 -343.2584 -343.2584 -6.5401683 6.4012129 -13.575682 -12.446036 -343.2584 0 511700 -343.25846 -343.25846 0.69932596 7.3447138 3.0087372 -8.2554731 -343.25846 0 511800 -343.25846 -343.25846 -0.17473158 -0.10419351 -0.062080417 -0.35792082 -343.25846 0 511900 -343.25846 -343.25846 0.036911081 0.040360672 0.034617646 0.035754926 -343.25846 0 512000 -343.25846 -343.25846 0.00019219197 0.0034962094 0.0024946526 -0.0054142861 -343.25846 0 512100 -343.25846 -343.25846 -9.963928e-06 -1.4334846e-05 -1.2304643e-05 -3.2522953e-06 -343.25846 0 512200 -343.25846 -343.25846 -8.0645813e-08 9.7101793e-09 -1.5241576e-07 -9.9231862e-08 -343.25846 0 512300 -343.25846 -343.25846 -4.970178e-09 -6.744086e-09 1.2231891e-08 -2.0398339e-08 -343.25846 0 512339 -343.25846 -343.25846 2.3961364e-09 5.1954629e-09 7.2626005e-10 1.2666863e-09 -343.25846 0 Loop time of 0.778504 on 1 procs for 758 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.258063836 -343.258462218 -343.258462218 Force two-norm initial, final = 0.366987 6.82382e-12 Force max component initial, final = 0.276295 6.43444e-12 Final line search alpha, max atom move = 1 6.43444e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57481 | 0.57481 | 0.57481 | 0.0 | 73.83 Neigh | 0.074345 | 0.074345 | 0.074345 | 0.0 | 9.55 Comm | 0.031437 | 0.031437 | 0.031437 | 0.0 | 4.04 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.09 Other | | 0.09702 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 512339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512339 -343.31493 -343.31493 41.512397 272.13884 122.8377 -270.43934 -343.31493 0 512400 -343.31551 -343.31551 8.8023165 6.3583548 0.7563578 19.292237 -343.31551 0 512500 -343.31553 -343.31553 -0.81315792 -0.27725351 -2.0320796 -0.13014069 -343.31553 0 512600 -343.31553 -343.31553 -0.013477879 0.00511154 -0.033803244 -0.011741934 -343.31553 0 512700 -343.31553 -343.31553 -0.11537378 -0.082495974 -0.12982507 -0.13380029 -343.31553 0 512800 -343.31553 -343.31553 0.010796046 0.013093202 0.034482256 -0.015187319 -343.31553 0 512900 -343.31553 -343.31553 0.00012691641 0.00073187281 -0.000289566 -6.1557576e-05 -343.31553 0 513000 -343.31553 -343.31553 0.00042000525 0.0020000525 -0.00092534646 0.00018530972 -343.31553 0 513100 -343.31553 -343.31553 -9.6294592e-07 -4.1478791e-06 3.4818968e-06 -2.2228554e-06 -343.31553 0 513200 -343.31553 -343.31553 -8.4712111e-08 -8.3282321e-08 -1.0400835e-07 -6.6845663e-08 -343.31553 0 513300 -343.31553 -343.31553 4.9037856e-09 1.1178621e-08 5.9638932e-10 2.9363463e-09 -343.31553 0 513329 -343.31553 -343.31553 5.411112e-10 2.723668e-09 -1.6727583e-11 -1.0836068e-09 -343.31553 0 Loop time of 0.806699 on 1 procs for 990 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.314929781 -343.315529133 -343.315529133 Force two-norm initial, final = 0.507111 3.94719e-12 Force max component initial, final = 0.337076 3.37301e-12 Final line search alpha, max atom move = 1 3.37301e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56866 | 0.56866 | 0.56866 | 0.0 | 70.49 Neigh | 0.072869 | 0.072869 | 0.072869 | 0.0 | 9.03 Comm | 0.059023 | 0.059023 | 0.059023 | 0.0 | 7.32 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.03 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.12 Other | | 0.1049 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513329 -343.38427 -343.38427 73.488899 359.1191 165.09716 -303.74956 -343.38427 0 513400 -343.38504 -343.38504 -0.036239472 -1.3648648 -6.3451828 7.6013292 -343.38504 0 513500 -343.38506 -343.38506 -0.057102774 -0.087857873 0.0096927991 -0.09314325 -343.38506 0 513600 -343.38506 -343.38506 0.36145448 1.0237185 0.10165315 -0.041008224 -343.38506 0 513700 -343.38506 -343.38506 0.91732482 1.0717962 0.61776872 1.0624095 -343.38506 0 513800 -343.38506 -343.38506 -0.01178436 0.026220845 0.068703286 -0.13027721 -343.38506 0 513900 -343.38506 -343.38506 -1.5716339e-05 0.000207718 -0.00034452565 8.9658631e-05 -343.38506 0 514000 -343.38506 -343.38506 -4.1074821e-06 1.2114105e-05 -1.8527016e-05 -5.9095355e-06 -343.38506 0 514100 -343.38506 -343.38506 -1.1898711e-07 -1.0497915e-07 -1.2461433e-07 -1.2736785e-07 -343.38506 0 514114 -343.38506 -343.38506 -6.5943666e-10 -1.8875285e-08 -2.5038679e-08 4.1935654e-08 -343.38506 0 Loop time of 0.640966 on 1 procs for 785 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.384272163 -343.385057093 -343.385057093 Force two-norm initial, final = 0.625805 6.68244e-11 Force max component initial, final = 0.444821 5.19591e-11 Final line search alpha, max atom move = 1 5.19591e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43638 | 0.43638 | 0.43638 | 0.0 | 68.08 Neigh | 0.017111 | 0.017111 | 0.017111 | 0.0 | 2.67 Comm | 0.02814 | 0.02814 | 0.02814 | 0.0 | 4.39 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.11 Other | | 0.1584 | | | 24.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 514114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514114 -343.46231 -343.46231 90.525452 407.36761 196.75627 -332.54753 -343.46231 0 514200 -343.46327 -343.46327 -3.6552396 1.614834 -0.8329155 -11.747637 -343.46327 0 514300 -343.46328 -343.46328 -0.63005606 0.59949049 -0.31331526 -2.1763434 -343.46328 0 514400 -343.46328 -343.46328 0.83747503 0.75548437 1.0383925 0.71854821 -343.46328 0 514500 -343.46328 -343.46328 -0.00052814471 0.002841263 -0.023908157 0.01948246 -343.46328 0 514600 -343.46328 -343.46328 -7.3251246e-05 -5.4962673e-05 8.3139055e-05 -0.00024793012 -343.46328 0 514666 -343.46328 -343.46328 -2.7705849e-06 1.3708195e-07 1.1560289e-06 -9.6048655e-06 -343.46328 0 Loop time of 0.517497 on 1 procs for 552 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.462310971 -343.463283158 -343.463283158 Force two-norm initial, final = 0.704591 1.98032e-08 Force max component initial, final = 0.504611 1.19019e-08 Final line search alpha, max atom move = 1 1.19019e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32334 | 0.32334 | 0.32334 | 0.0 | 62.48 Neigh | 0.028 | 0.028 | 0.028 | 0.0 | 5.41 Comm | 0.043302 | 0.043302 | 0.043302 | 0.0 | 8.37 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.012766 | 0.012766 | 0.012766 | 0.0 | 2.47 Other | | 0.1099 | | | 21.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514666 -343.54315 -343.54315 41.384389 345.81538 177.76518 -399.4274 -343.54315 0 514700 -343.54446 -343.54446 -0.085906036 -44.874155 69.417997 -24.80156 -343.54446 0 514800 -343.54453 -343.54453 -9.2435175 -1.1445411 9.8598364 -36.445848 -343.54453 0 514900 -343.54454 -343.54454 0.24011252 1.331494 0.45356184 -1.0647183 -343.54454 0 515000 -343.54454 -343.54454 -0.0022378556 0.0060968885 0.080893023 -0.093703479 -343.54454 0 515100 -343.54454 -343.54454 7.0848968e-05 3.211121e-05 7.1294782e-05 0.00010914091 -343.54454 0 515200 -343.54454 -343.54454 8.9712415e-06 1.1987511e-05 5.3694945e-06 9.5567187e-06 -343.54454 0 515300 -343.54454 -343.54454 -8.9674687e-08 -1.0719765e-07 -8.3781084e-08 -7.8045325e-08 -343.54454 0 515340 -343.54454 -343.54454 -7.0287274e-11 -2.0381159e-08 2.085081e-09 1.8085216e-08 -343.54454 0 Loop time of 1.03602 on 1 procs for 674 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.543147758 -343.544536284 -343.544536284 Force two-norm initial, final = 0.704061 6.14736e-11 Force max component initial, final = 0.494813 2.52423e-11 Final line search alpha, max atom move = 1 2.52423e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87299 | 0.87299 | 0.87299 | 0.0 | 84.26 Neigh | 0.054471 | 0.054471 | 0.054471 | 0.0 | 5.26 Comm | 0.016433 | 0.016433 | 0.016433 | 0.0 | 1.59 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.03 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.07 Other | | 0.09115 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 515340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515340 -343.61827 -343.61827 -71.897622 195.04517 86.467095 -497.20512 -343.61827 0 515400 -343.62031 -343.62031 -14.522685 -4.559505 -11.181612 -27.826939 -343.62031 0 515500 -343.62037 -343.62037 -0.33295703 -0.21853913 -0.09807733 -0.68225462 -343.62037 0 515600 -343.62037 -343.62037 0.06133302 -0.019315274 0.27845446 -0.075140122 -343.62037 0 515700 -343.62037 -343.62037 0.25475207 0.77131434 0.83754019 -0.84459834 -343.62037 0 515800 -343.62037 -343.62037 0.0067723927 -0.0023172066 -0.0028288902 0.025463275 -343.62037 0 515874 -343.62037 -343.62037 -0.01589888 -0.014523946 0.015483053 -0.048655749 -343.62037 0 Loop time of 0.831646 on 1 procs for 534 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.618269899 -343.620369275 -343.620369275 Force two-norm initial, final = 0.691553 6.65388e-05 Force max component initial, final = 0.615969 6.02933e-05 Final line search alpha, max atom move = 1 6.02933e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70934 | 0.70934 | 0.70934 | 0.0 | 85.29 Neigh | 0.019243 | 0.019243 | 0.019243 | 0.0 | 2.31 Comm | 0.030085 | 0.030085 | 0.030085 | 0.0 | 3.62 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.08 Other | | 0.07213 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 515874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515874 -343.67884 -343.67884 -126.57329 162.44662 -20.973341 -521.19316 -343.67884 0 515900 -343.68105 -343.68105 -9.6876702 -2.5478147 -36.68742 10.172224 -343.68105 0 516000 -343.68122 -343.68122 0.66826011 0.19075259 0.02562712 1.7884006 -343.68122 0 516100 -343.68123 -343.68123 -0.65044296 -0.45821983 -1.1462573 -0.34685178 -343.68123 0 516200 -343.68123 -343.68123 -0.18399998 -0.36844842 0.10408426 -0.28763578 -343.68123 0 516300 -343.68123 -343.68123 -0.018624363 -0.0031658375 -0.030766732 -0.021940521 -343.68123 0 516400 -343.68123 -343.68123 -0.002561313 0.001497564 -0.0051707617 -0.0040107413 -343.68123 0 516500 -343.68123 -343.68123 -0.00029796051 -0.00094477882 5.3183116e-05 -2.2858312e-06 -343.68123 0 516600 -343.68123 -343.68123 -2.7633435e-05 -2.7443912e-05 -2.842512e-05 -2.7031273e-05 -343.68123 0 516700 -343.68123 -343.68123 1.7102553e-08 2.8192547e-07 -1.0853946e-07 -1.2207836e-07 -343.68123 0 516800 -343.68123 -343.68123 -2.8106193e-09 -8.263768e-11 -5.618237e-09 -2.7309832e-09 -343.68123 0 516828 -343.68123 -343.68123 5.3629585e-10 7.0086409e-10 1.9012295e-09 -9.9320599e-10 -343.68123 0 Loop time of 1.14632 on 1 procs for 954 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.678842381 -343.681229228 -343.681229228 Force two-norm initial, final = 0.699605 3.36446e-12 Force max component initial, final = 0.645655 2.35521e-12 Final line search alpha, max atom move = 1 2.35521e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88659 | 0.88659 | 0.88659 | 0.0 | 77.34 Neigh | 0.045424 | 0.045424 | 0.045424 | 0.0 | 3.96 Comm | 0.08986 | 0.08986 | 0.08986 | 0.0 | 7.84 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.03 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.09 Other | | 0.123 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 516828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516828 -343.71816 -343.71816 -76.83017 303.78515 -99.159964 -435.1157 -343.71816 0 516900 -343.72004 -343.72004 10.202789 7.4159297 19.728517 3.4639213 -343.72004 0 517000 -343.72008 -343.72008 -0.24328685 -0.16369246 -0.24237803 -0.32379007 -343.72008 0 517100 -343.72008 -343.72008 -1.2272018 -0.042323253 -0.86115552 -2.7781267 -343.72008 0 517200 -343.72008 -343.72008 -0.32506378 -0.40656942 -0.16012975 -0.40849217 -343.72008 0 517300 -343.72008 -343.72008 -0.0063656496 0.012821186 -0.0076835686 -0.024234567 -343.72008 0 517400 -343.72008 -343.72008 0.0013567489 0.0042658278 0.001957001 -0.002152582 -343.72008 0 517481 -343.72008 -343.72008 -1.8218161e-05 -1.1245594e-05 -0.00011782705 7.4418164e-05 -343.72008 0 Loop time of 0.80533 on 1 procs for 653 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.718162294 -343.720081318 -343.720081318 Force two-norm initial, final = 0.685044 3.04796e-07 Force max component initial, final = 0.538964 1.45973e-07 Final line search alpha, max atom move = 1 1.45973e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57225 | 0.57225 | 0.57225 | 0.0 | 71.06 Neigh | 0.070816 | 0.070816 | 0.070816 | 0.0 | 8.79 Comm | 0.046967 | 0.046967 | 0.046967 | 0.0 | 5.83 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.09 Other | | 0.1144 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 517481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517481 -343.73305 -343.73305 2.3541882 430.38772 -125.43948 -297.88567 -343.73305 0 517500 -343.73404 -343.73404 46.169474 18.97042 86.551799 32.986202 -343.73404 0 517600 -343.73417 -343.73417 -22.560388 -43.06907 0.9929587 -25.605051 -343.73417 0 517700 -343.73418 -343.73418 2.1944047 4.3958786 -1.3254531 3.5127886 -343.73418 0 517800 -343.73418 -343.73418 -0.13700159 -0.10133072 0.11490417 -0.42457824 -343.73418 0 517900 -343.73418 -343.73418 0.035716284 0.032006378 0.047610821 0.027531653 -343.73418 0 518000 -343.73418 -343.73418 0.00060847269 0.00013390454 0.0014031247 0.00028838887 -343.73418 0 518100 -343.73418 -343.73418 0.0035820048 0.0035194599 0.00075979153 0.0064667631 -343.73418 0 518200 -343.73418 -343.73418 -9.0293988e-05 -0.00018247502 -0.00017650366 8.8096714e-05 -343.73418 0 518300 -343.73418 -343.73418 2.7063955e-10 5.332502e-08 -4.648734e-08 -6.0257609e-09 -343.73418 0 518400 -343.73418 -343.73418 -3.7351644e-09 -1.4675102e-09 -5.6119771e-09 -4.1260059e-09 -343.73418 0 518451 -343.73418 -343.73418 4.5762004e-10 -1.9957006e-10 7.5656065e-10 8.1586952e-10 -343.73418 0 Loop time of 1.10284 on 1 procs for 970 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.733049665 -343.734184848 -343.734184848 Force two-norm initial, final = 0.674139 1.72047e-12 Force max component initial, final = 0.533061 1.01072e-12 Final line search alpha, max atom move = 1 1.01072e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83822 | 0.83822 | 0.83822 | 0.0 | 76.01 Neigh | 0.083192 | 0.083192 | 0.083192 | 0.0 | 7.54 Comm | 0.059517 | 0.059517 | 0.059517 | 0.0 | 5.40 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.03 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.10 Other | | 0.1205 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518451 -343.7301 -343.7301 8.4763008 304.89656 -100.65956 -178.80809 -343.7301 0 518500 -343.73052 -343.73052 -2.016941 -13.728202 -0.7832577 8.4606365 -343.73052 0 518600 -343.73053 -343.73053 -1.7408446 -1.5180479 -1.0385794 -2.6659063 -343.73053 0 518700 -343.73054 -343.73054 -0.12085647 -0.87589966 0.024792731 0.48853752 -343.73054 0 518800 -343.73054 -343.73054 0.0078505854 -0.037686891 0.026839831 0.034398816 -343.73054 0 518896 -343.73054 -343.73054 -0.00018261972 -0.00034463856 0.0027576054 -0.002960826 -343.73054 0 Loop time of 0.509053 on 1 procs for 445 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.730098525 -343.730535767 -343.730535767 Force two-norm initial, final = 0.458434 1.78243e-05 Force max component initial, final = 0.37762 4.50294e-06 Final line search alpha, max atom move = 1 4.50294e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32617 | 0.32617 | 0.32617 | 0.0 | 64.07 Neigh | 0.046692 | 0.046692 | 0.046692 | 0.0 | 9.17 Comm | 0.023463 | 0.023463 | 0.023463 | 0.0 | 4.61 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.10 Other | | 0.1121 | | | 22.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 518896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518896 -343.72292 -343.72292 40.251787 113.98531 -32.656003 39.426058 -343.72292 0 518900 -343.72296 -343.72296 -64.955575 16.579199 -142.19636 -69.249562 -343.72296 0 519000 -343.72341 -343.72341 -2.4806312 0.53146424 -5.2803003 -2.6930576 -343.72341 0 519100 -343.72343 -343.72343 -4.3987687 -2.8853926 -7.7995954 -2.511318 -343.72343 0 519200 -343.72344 -343.72344 -0.12111406 -0.24714774 -0.12898464 0.012790209 -343.72344 0 519300 -343.72344 -343.72344 -0.020934571 -0.018382499 -0.019579541 -0.024841672 -343.72344 0 519400 -343.72344 -343.72344 -0.0088161086 -0.011092769 -0.0066902896 -0.0086652672 -343.72344 0 519432 -343.72344 -343.72344 -4.3425955e-05 -0.00042281361 4.4729987e-05 0.00024780576 -343.72344 0 Loop time of 0.746329 on 1 procs for 536 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.722919978 -343.723437604 -343.723437604 Force two-norm initial, final = 0.171738 6.30322e-07 Force max component initial, final = 0.141169 5.23616e-07 Final line search alpha, max atom move = 1 5.23616e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54368 | 0.54368 | 0.54368 | 0.0 | 72.85 Neigh | 0.014314 | 0.014314 | 0.014314 | 0.0 | 1.92 Comm | 0.068037 | 0.068037 | 0.068037 | 0.0 | 9.12 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.08 Other | | 0.1195 | | | 16.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 46 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 : 519432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519432 -343.71494 -343.71494 40.909718 -118.86742 7.8737134 233.72286 -343.71494 0 519500 -343.71568 -343.71568 -1.0250051 -5.6068095 -3.7080792 6.2398734 -343.71568 0 519600 -343.71569 -343.71569 0.18945813 0.45956745 -0.15684231 0.26564924 -343.71569 0 519700 -343.71569 -343.71569 -0.013745193 0.046444154 -0.0017313997 -0.085948333 -343.71569 0 519800 -343.71569 -343.71569 -1.9769941e-05 0.00031908518 -0.00032296198 -5.5433029e-05 -343.71569 0 519900 -343.71569 -343.71569 2.3052234e-07 -4.4168973e-07 1.198127e-06 -6.487022e-08 -343.71569 0 519990 -343.71569 -343.71569 2.2975147e-09 6.3332989e-09 3.7561584e-09 -3.1969132e-09 -343.71569 0 Loop time of 0.356366 on 1 procs for 558 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.714940222 -343.71569448 -343.71569448 Force two-norm initial, final = 0.339286 1.44077e-11 Force max component initial, final = 0.289474 7.84591e-12 Final line search alpha, max atom move = 1 7.84591e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23927 | 0.23927 | 0.23927 | 0.0 | 67.14 Neigh | 0.037895 | 0.037895 | 0.037895 | 0.0 | 10.63 Comm | 0.03766 | 0.03766 | 0.03766 | 0.0 | 10.57 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.04 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.18 Other | | 0.04073 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 519990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519990 -343.69142 -343.69142 -10.568535 -358.00417 3.2178753 323.08069 -343.69142 0 520000 -343.69242 -343.69242 -27.043927 -24.862141 2.7466706 -59.016311 -343.69242 0 520100 -343.69262 -343.69262 0.96833881 1.0984958 0.76090926 1.0456113 -343.69262 0 520200 -343.69262 -343.69262 -0.17661948 -0.1412274 -0.11926629 -0.26936475 -343.69262 0 520300 -343.69262 -343.69262 -0.19024054 -0.028487173 -0.25284377 -0.28939068 -343.69262 0 520400 -343.69262 -343.69262 0.0095321791 0.035955072 -0.035760258 0.028401723 -343.69262 0 520500 -343.69262 -343.69262 0.009260014 0.008684749 0.020248592 -0.0011532992 -343.69262 0 520600 -343.69262 -343.69262 0.020040802 0.0046430638 0.017611108 0.037868235 -343.69262 0 520700 -343.69262 -343.69262 0.0007705935 -0.0095925823 0.0105929 0.0013114623 -343.69262 0 520800 -343.69262 -343.69262 -1.9727498e-05 -1.9076572e-05 -1.9803027e-05 -2.0302894e-05 -343.69262 0 520900 -343.69262 -343.69262 -2.9564439e-08 -7.6850844e-08 -3.0238652e-08 1.839618e-08 -343.69262 0 521000 -343.69262 -343.69262 -2.1753355e-09 -7.1664531e-09 9.2495133e-10 -2.845046e-10 -343.69262 0 521091 -343.69262 -343.69262 -5.0569369e-09 -2.2679344e-09 -8.0898689e-09 -4.8130074e-09 -343.69262 0 Loop time of 0.865935 on 1 procs for 1101 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.691418378 -343.692624446 -343.692624446 Force two-norm initial, final = 0.610596 1.23855e-11 Force max component initial, final = 0.443426 1.00184e-11 Final line search alpha, max atom move = 1 1.00184e-11 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72716 | 0.72716 | 0.72716 | 0.0 | 83.97 Neigh | 0.019178 | 0.019178 | 0.019178 | 0.0 | 2.21 Comm | 0.02758 | 0.02758 | 0.02758 | 0.0 | 3.18 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.04 Modify | 0.0013967 | 0.0013967 | 0.0013967 | 0.0 | 0.16 Other | | 0.09024 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 521091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521091 -343.64036 -343.64036 11.757253 -383.99937 -28.650773 447.9219 -343.64036 0 521100 -343.64195 -343.64195 -8.1692113 -29.632982 -18.422378 23.547726 -343.64195 0 521200 -343.64229 -343.64229 -1.3447186 0.0066737882 1.9381218 -5.9789514 -343.64229 0 521300 -343.6423 -343.6423 0.66565355 1.4091808 0.75027622 -0.16249636 -343.6423 0 521400 -343.6423 -343.6423 0.12454344 -0.1563844 0.25068854 0.27932618 -343.6423 0 521500 -343.6423 -343.6423 0.012237864 0.019558804 0.0076822155 0.0094725732 -343.6423 0 521600 -343.6423 -343.6423 0.0001843977 0.00076455486 4.2615591e-05 -0.00025397736 -343.6423 0 521700 -343.6423 -343.6423 7.1284934e-05 8.9372223e-05 3.8487143e-05 8.5995435e-05 -343.6423 0 521800 -343.6423 -343.6423 -1.0095846e-08 -4.4480972e-07 3.0736621e-07 1.0715597e-07 -343.6423 0 521870 -343.6423 -343.6423 -8.2230704e-09 -7.920758e-09 -3.9740029e-09 -1.277445e-08 -343.6423 0 Loop time of 0.602092 on 1 procs for 779 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.640362777 -343.642304255 -343.642304255 Force two-norm initial, final = 0.750793 2.16267e-11 Force max component initial, final = 0.554789 1.58169e-11 Final line search alpha, max atom move = 1 1.58169e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43483 | 0.43483 | 0.43483 | 0.0 | 72.22 Neigh | 0.062795 | 0.062795 | 0.062795 | 0.0 | 10.43 Comm | 0.03356 | 0.03356 | 0.03356 | 0.0 | 5.57 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.05 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.14 Other | | 0.06978 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521870 -343.56429 -343.56429 63.395695 -302.83324 -75.865994 568.88632 -343.56429 0 521900 -343.56675 -343.56675 8.9713619 14.43008 1.4207078 11.063298 -343.56675 0 522000 -343.56693 -343.56693 -23.882379 -26.697301 -21.15905 -23.790787 -343.56693 0 522100 -343.56694 -343.56694 0.39665594 0.75055463 -0.54191741 0.9813306 -343.56694 0 522200 -343.56694 -343.56694 -0.0060491664 -0.29700167 -0.076167312 0.35502148 -343.56694 0 522300 -343.56694 -343.56694 -0.10353208 -0.16493136 -0.079235612 -0.066429264 -343.56694 0 522400 -343.56694 -343.56694 0.051333871 0.06378512 0.042590877 0.047625617 -343.56694 0 522500 -343.56694 -343.56694 0.0047041151 0.033789493 0.012935194 -0.032612341 -343.56694 0 522600 -343.56694 -343.56694 0.0021504412 0.019906039 -0.013253229 -0.00020148606 -343.56694 0 522700 -343.56694 -343.56694 0.00019418984 0.00045837337 -0.00095115367 0.0010753498 -343.56694 0 522800 -343.56694 -343.56694 4.5739196e-05 7.3675564e-05 4.8563741e-05 1.4978282e-05 -343.56694 0 522900 -343.56694 -343.56694 3.6753481e-07 -1.5744761e-06 1.9603008e-06 7.1677973e-07 -343.56694 0 523000 -343.56694 -343.56694 3.8136084e-09 -2.6934936e-09 1.662963e-10 1.3968023e-08 -343.56694 0 523025 -343.56694 -343.56694 -1.5827858e-08 -5.0029e-08 3.0822689e-09 -5.3684345e-10 -343.56694 0 Loop time of 1.03815 on 1 procs for 1155 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.564292799 -343.566941607 -343.566941607 Force two-norm initial, final = 0.828329 6.22404e-11 Force max component initial, final = 0.704603 6.1988e-11 Final line search alpha, max atom move = 1 6.1988e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79404 | 0.79404 | 0.79404 | 0.0 | 76.49 Neigh | 0.026984 | 0.026984 | 0.026984 | 0.0 | 2.60 Comm | 0.074338 | 0.074338 | 0.074338 | 0.0 | 7.16 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.04 Modify | 0.0012596 | 0.0012596 | 0.0012596 | 0.0 | 0.12 Other | | 0.1411 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 523025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523025 -343.5175 -343.5175 -41.561659 16.916398 -389.01716 247.41578 -343.5175 0 523100 -343.51805 -343.51805 -4.6889186 -2.0708825 -5.4512189 -6.5446544 -343.51805 0 523200 -343.51806 -343.51806 0.32796071 2.1317363 -0.046920209 -1.100934 -343.51806 0 523300 -343.51806 -343.51806 -0.0045844479 0.053483093 -0.06410556 -0.0031308776 -343.51806 0 523400 -343.51806 -343.51806 -0.0010638802 -0.012705064 0.003302872 0.0062105514 -343.51806 0 523500 -343.51806 -343.51806 -0.0014431638 -0.0022119212 -0.00056498448 -0.0015525859 -343.51806 0 523600 -343.51806 -343.51806 -4.0319908e-05 -1.7565126e-06 -7.4900434e-05 -4.4302777e-05 -343.51806 0 523650 -343.51806 -343.51806 -9.011832e-08 -2.3989496e-06 3.1503693e-06 -1.0217747e-06 -343.51806 0 Loop time of 0.330615 on 1 procs for 625 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.517504041 -343.518056258 -343.518056258 Force two-norm initial, final = 0.577299 5.64246e-09 Force max component initial, final = 0.48184 3.90332e-09 Final line search alpha, max atom move = 1 3.90332e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26893 | 0.26893 | 0.26893 | 0.0 | 81.34 Neigh | 0.013465 | 0.013465 | 0.013465 | 0.0 | 4.07 Comm | 0.011792 | 0.011792 | 0.011792 | 0.0 | 3.57 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.05 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.17 Other | | 0.03571 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 523650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523650 -343.41695 -343.41695 -2.4460844 -435.65975 -149.90687 578.22836 -343.41695 0 523700 -343.41951 -343.41951 -4.8440615 -8.6459903 -2.8061416 -3.0800525 -343.41951 0 523800 -343.41962 -343.41962 -2.8549725 -5.0552511 -0.59804514 -2.9116212 -343.41962 0 523900 -343.41962 -343.41962 3.133387 3.2601956 2.3392039 3.8007616 -343.41962 0 524000 -343.41962 -343.41962 0.079224577 -0.033596015 0.1001751 0.17109465 -343.41962 0 524100 -343.41962 -343.41962 0.014424243 0.016454693 0.008825771 0.017992264 -343.41962 0 524200 -343.41962 -343.41962 0.0084888366 0.0045454223 0.0001324741 0.020788613 -343.41962 0 524300 -343.41962 -343.41962 0.050489284 0.044824771 0.073690271 0.03295281 -343.41962 0 524400 -343.41962 -343.41962 0.00026843739 0.0054456396 0.0015934514 -0.0062337788 -343.41962 0 524500 -343.41962 -343.41962 1.0840476e-05 3.5245033e-05 3.2056921e-05 -3.4780525e-05 -343.41962 0 524600 -343.41962 -343.41962 4.4960756e-08 2.4575531e-07 -9.9108674e-08 -1.1764364e-08 -343.41962 0 524700 -343.41962 -343.41962 1.6827771e-08 -3.3735059e-09 3.5747939e-08 1.8108881e-08 -343.41962 0 524779 -343.41962 -343.41962 1.0396729e-09 1.3418967e-08 -4.3729886e-11 -1.0256219e-08 -343.41962 0 Loop time of 1.38331 on 1 procs for 1129 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.416947337 -343.419618552 -343.419618552 Force two-norm initial, final = 0.936854 2.12557e-11 Force max component initial, final = 0.716164 1.66268e-11 Final line search alpha, max atom move = 1 1.66268e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1321 | 1.1321 | 1.1321 | 0.0 | 81.84 Neigh | 0.021999 | 0.021999 | 0.021999 | 0.0 | 1.59 Comm | 0.038647 | 0.038647 | 0.038647 | 0.0 | 2.79 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.03 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.09 Other | | 0.189 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 524779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524779 -343.3215 -343.3215 -17.809703 -440.98024 -162.91001 550.46114 -343.3215 0 524800 -343.32359 -343.32359 -79.981742 -182.14201 -117.62788 59.824662 -343.32359 0 524900 -343.32379 -343.32379 1.6553201 1.7715531 2.019936 1.1744711 -343.32379 0 525000 -343.32382 -343.32382 0.53705328 1.1098779 0.42761387 0.073668075 -343.32382 0 525100 -343.32382 -343.32382 0.04945878 0.067513611 0.026892103 0.053970628 -343.32382 0 525200 -343.32382 -343.32382 1.2542838e-05 3.1343029e-06 4.1128068e-06 3.0381404e-05 -343.32382 0 525244 -343.32382 -343.32382 -1.6104642e-05 -1.9508017e-05 -1.269453e-05 -1.611138e-05 -343.32382 0 Loop time of 0.532346 on 1 procs for 465 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.321499054 -343.32381574 -343.32381574 Force two-norm initial, final = 0.915273 3.51436e-08 Force max component initial, final = 0.681779 2.41709e-08 Final line search alpha, max atom move = 1 2.41709e-08 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36986 | 0.36986 | 0.36986 | 0.0 | 69.48 Neigh | 0.068783 | 0.068783 | 0.068783 | 0.0 | 12.92 Comm | 0.010224 | 0.010224 | 0.010224 | 0.0 | 1.92 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.08 Other | | 0.08295 | | | 15.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 525244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525244 -343.23489 -343.23489 5.4673568 -381.64716 -130.80384 528.85307 -343.23489 0 525300 -343.23688 -343.23688 4.3079418 -0.51816116 2.9785513 10.463435 -343.23688 0 525400 -343.23695 -343.23695 0.87799409 -1.5264731 3.6634289 0.49702645 -343.23695 0 525500 -343.23695 -343.23695 -2.1882209 1.4611765 -5.6237944 -2.4020449 -343.23695 0 525600 -343.23695 -343.23695 -0.017627255 -0.0011621164 0.029595575 -0.081315223 -343.23695 0 525700 -343.23695 -343.23695 0.02149811 0.014235877 0.021198361 0.029060094 -343.23695 0 525787 -343.23695 -343.23695 -5.4046558e-05 0.00012498175 -0.00031282486 2.5703431e-05 -343.23695 0 Loop time of 0.599549 on 1 procs for 543 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.234890686 -343.236953007 -343.236953007 Force two-norm initial, final = 0.842389 4.203e-07 Force max component initial, final = 0.655019 3.87464e-07 Final line search alpha, max atom move = 1 3.87464e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4901 | 0.4901 | 0.4901 | 0.0 | 81.74 Neigh | 0.020975 | 0.020975 | 0.020975 | 0.0 | 3.50 Comm | 0.026941 | 0.026941 | 0.026941 | 0.0 | 4.49 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.08 Other | | 0.06094 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 525787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525787 -343.16051 -343.16051 39.723672 -293.28872 -83.688138 496.14787 -343.16051 0 525800 -343.16204 -343.16204 -33.445603 -159.00565 -12.060677 70.729518 -343.16204 0 525900 -343.16228 -343.16228 -53.823634 -56.729732 -63.294296 -41.446874 -343.16228 0 526000 -343.16229 -343.16229 -0.06381858 0.071873517 -0.31006146 0.046732208 -343.16229 0 526100 -343.16229 -343.16229 -0.284077 -0.24231684 -0.23379496 -0.3761192 -343.16229 0 526200 -343.16229 -343.16229 -0.033286469 0.02644385 -0.023693321 -0.10260994 -343.16229 0 526300 -343.16229 -343.16229 0.036669537 -0.12480677 0.079099151 0.15571623 -343.16229 0 526400 -343.16229 -343.16229 0.0043237036 -0.083303738 0.010129235 0.086145613 -343.16229 0 526500 -343.16229 -343.16229 -0.024832149 -0.038296867 -0.019780423 -0.016419155 -343.16229 0 526600 -343.16229 -343.16229 -0.0038652957 -0.0074127778 -0.00062989491 -0.0035532144 -343.16229 0 526635 -343.16229 -343.16229 0.0012485272 0.0013156148 0.0015635273 0.0008664394 -343.16229 0 Loop time of 1.04444 on 1 procs for 848 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.160505945 -343.16229089 -343.16229089 Force two-norm initial, final = 0.739838 2.798e-06 Force max component initial, final = 0.61453 1.93669e-06 Final line search alpha, max atom move = 1 1.93669e-06 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75865 | 0.75865 | 0.75865 | 0.0 | 72.64 Neigh | 0.035843 | 0.035843 | 0.035843 | 0.0 | 3.43 Comm | 0.064929 | 0.064929 | 0.064929 | 0.0 | 6.22 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.08 Other | | 0.1839 | | | 17.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526635 -343.10174 -343.10174 59.205249 -205.28393 -50.835218 433.7349 -343.10174 0 526700 -343.10305 -343.10305 16.230399 -25.076305 40.315938 33.451563 -343.10305 0 526800 -343.1031 -343.1031 1.1536175 -4.6972872 2.1908095 5.9673302 -343.1031 0 526900 -343.1031 -343.1031 -1.0106687 -1.7626524 -1.3649254 0.095571746 -343.1031 0 527000 -343.1031 -343.1031 0.0099557762 0.12988039 -0.032698441 -0.067314621 -343.1031 0 527100 -343.1031 -343.1031 0.19378268 0.21228865 0.16786213 0.20119724 -343.1031 0 527200 -343.1031 -343.1031 -0.01521943 0.012970222 -0.011966716 -0.046661798 -343.1031 0 527300 -343.1031 -343.1031 -0.0016193135 -0.0003095863 -0.0050761465 0.0005277923 -343.1031 0 527400 -343.1031 -343.1031 9.6718306e-07 -0.00015827836 0.000119531 4.1648912e-05 -343.1031 0 527500 -343.1031 -343.1031 1.526669e-10 1.1559391e-09 1.7257145e-08 -1.7955084e-08 -343.1031 0 527561 -343.1031 -343.1031 7.3209716e-10 3.7242809e-09 -5.6170574e-10 -9.6628372e-10 -343.1031 0 Loop time of 0.587882 on 1 procs for 926 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.101741566 -343.103104502 -343.103104502 Force two-norm initial, final = 0.61469 5.93478e-12 Force max component initial, final = 0.537261 4.61436e-12 Final line search alpha, max atom move = 1 4.61436e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48487 | 0.48487 | 0.48487 | 0.0 | 82.48 Neigh | 0.015159 | 0.015159 | 0.015159 | 0.0 | 2.58 Comm | 0.017843 | 0.017843 | 0.017843 | 0.0 | 3.04 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.04 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.14 Other | | 0.069 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 527561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527561 -343.06074 -343.06074 52.798155 -131.73707 -36.859339 326.99087 -343.06074 0 527600 -343.0615 -343.0615 -2.7438767 -4.2876276 -5.2356958 1.2916933 -343.0615 0 527700 -343.06154 -343.06154 1.6066058 -1.0978717 2.3198333 3.5978557 -343.06154 0 527800 -343.06155 -343.06155 -0.019264674 0.01166844 -0.042714719 -0.026747744 -343.06155 0 527900 -343.06155 -343.06155 0.088085726 -0.059804776 0.1418775 0.18218445 -343.06155 0 528000 -343.06155 -343.06155 -0.0059576814 -0.0071702681 -0.0011292847 -0.0095734913 -343.06155 0 528100 -343.06155 -343.06155 -0.021819275 -0.032119048 -0.013164421 -0.020174355 -343.06155 0 528178 -343.06155 -343.06155 0.0018942935 0.0024013447 0.0048019693 -0.0015204335 -343.06155 0 Loop time of 0.666983 on 1 procs for 617 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.06074121 -343.061548215 -343.061548215 Force two-norm initial, final = 0.45267 9.88762e-06 Force max component initial, final = 0.405075 5.9491e-06 Final line search alpha, max atom move = 1 5.9491e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47654 | 0.47654 | 0.47654 | 0.0 | 71.45 Neigh | 0.021284 | 0.021284 | 0.021284 | 0.0 | 3.19 Comm | 0.013245 | 0.013245 | 0.013245 | 0.0 | 1.99 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.03 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.09 Other | | 0.1551 | | | 23.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 86 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 : 528178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528178 -343.03751 -343.03751 28.47579 -76.440104 -26.412761 188.28023 -343.03751 0 528200 -343.03778 -343.03778 5.5715032 10.305538 26.281212 -19.872241 -343.03778 0 528300 -343.03781 -343.03781 4.5542164 -4.1411502 8.0060545 9.797745 -343.03781 0 528400 -343.03781 -343.03781 -1.3296793 -4.0372357 -0.63338837 0.68158602 -343.03781 0 528500 -343.03781 -343.03781 -0.26550196 -0.22693675 -0.77794564 0.20837651 -343.03781 0 528600 -343.03781 -343.03781 -0.0036820312 -0.010340529 -0.00091549598 0.00020993085 -343.03781 0 528700 -343.03781 -343.03781 0.00010525565 2.391117e-05 0.00013805589 0.00015379989 -343.03781 0 528760 -343.03781 -343.03781 -3.7477891e-05 -4.3875423e-05 -2.1569827e-05 -4.6988423e-05 -343.03781 0 Loop time of 0.725651 on 1 procs for 582 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.037512998 -343.037812378 -343.037812378 Force two-norm initial, final = 0.26255 8.6804e-08 Force max component initial, final = 0.233258 5.82099e-08 Final line search alpha, max atom move = 1 5.82099e-08 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56415 | 0.56415 | 0.56415 | 0.0 | 77.74 Neigh | 0.012359 | 0.012359 | 0.012359 | 0.0 | 1.70 Comm | 0.011093 | 0.011093 | 0.011093 | 0.0 | 1.53 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.07 Other | | 0.1374 | | | 18.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 528760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528760 -343.03123 -343.03123 5.9537648 -22.921342 -8.7835228 49.56616 -343.03123 0 528800 -343.03128 -343.03128 -3.6113739 0.095973806 -5.3781031 -5.5519925 -343.03128 0 528900 -343.03128 -343.03128 -1.1781016 -3.3067589 1.1985073 -1.4260532 -343.03128 0 529000 -343.03129 -343.03129 -0.18774088 -0.20482234 -0.12653255 -0.23186775 -343.03129 0 529100 -343.03129 -343.03129 0.021384374 0.014787405 -0.015614143 0.064979859 -343.03129 0 529200 -343.03129 -343.03129 0.0069722081 0.0019302851 0.0034061602 0.015580179 -343.03129 0 529300 -343.03129 -343.03129 -0.0010217701 -0.00041346053 -0.00014708006 -0.0025047696 -343.03129 0 529400 -343.03129 -343.03129 -0.00011382803 -0.00012675845 -9.5990566e-05 -0.00011873508 -343.03129 0 529500 -343.03129 -343.03129 6.3603373e-07 7.1923183e-07 7.2742116e-07 4.614482e-07 -343.03129 0 529600 -343.03129 -343.03129 -1.2117237e-08 5.7798812e-09 -2.4958609e-08 -1.7172984e-08 -343.03129 0 529700 -343.03129 -343.03129 -2.7362489e-10 -7.2691865e-10 -7.381507e-10 6.4419467e-10 -343.03129 0 529729 -343.03129 -343.03129 -1.5836476e-09 -2.6984382e-09 -9.5878158e-10 -1.0937229e-09 -343.03129 0 Loop time of 0.978081 on 1 procs for 969 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.031231057 -343.031285246 -343.031285246 Force two-norm initial, final = 0.074175 3.97966e-12 Force max component initial, final = 0.0614094 3.34328e-12 Final line search alpha, max atom move = 1 3.34328e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76405 | 0.76405 | 0.76405 | 0.0 | 78.12 Neigh | 0.0061221 | 0.0061221 | 0.0061221 | 0.0 | 0.63 Comm | 0.041376 | 0.041376 | 0.041376 | 0.0 | 4.23 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.03 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.09 Other | | 0.1654 | | | 16.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 529729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529729 -343.04175 -343.04175 -9.2535443 36.517383 14.166947 -78.444963 -343.04175 0 529800 -343.04183 -343.04183 -3.0943346 -5.4240418 0.17119196 -4.0301541 -343.04183 0 529900 -343.04183 -343.04183 0.01603378 0.69905352 -0.015589577 -0.6353626 -343.04183 0 530000 -343.04183 -343.04183 0.073917609 -0.41487023 0.34139534 0.29522772 -343.04183 0 530100 -343.04183 -343.04183 0.00039523038 -0.0083286018 -0.0091781153 0.018692408 -343.04183 0 530200 -343.04183 -343.04183 -1.5105176e-05 -6.0034934e-05 3.2426678e-05 -1.7707273e-05 -343.04183 0 530228 -343.04183 -343.04183 -5.9417894e-06 -8.7432022e-06 -2.8934664e-06 -6.1886997e-06 -343.04183 0 Loop time of 0.469448 on 1 procs for 499 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.04174609 -343.041827903 -343.041827903 Force two-norm initial, final = 0.113905 1.3996e-08 Force max component initial, final = 0.0971894 1.08319e-08 Final line search alpha, max atom move = 1 1.08319e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38356 | 0.38356 | 0.38356 | 0.0 | 81.71 Neigh | 0.021897 | 0.021897 | 0.021897 | 0.0 | 4.66 Comm | 0.0093734 | 0.0093734 | 0.0093734 | 0.0 | 2.00 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.04 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.10 Other | | 0.05396 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 530228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530228 -343.06931 -343.06931 -31.509155 87.805044 31.127031 -213.45954 -343.06931 0 530300 -343.06969 -343.06969 1.1044435 0.75857696 1.5298306 1.024923 -343.06969 0 530400 -343.0697 -343.0697 -1.2345491 -3.6614142 0.20350414 -0.24573722 -343.0697 0 530500 -343.0697 -343.0697 -0.45666767 -0.35797245 -0.68457535 -0.3274552 -343.0697 0 530600 -343.0697 -343.0697 0.0056274436 -0.0091035915 0.13583362 -0.1098477 -343.0697 0 530700 -343.0697 -343.0697 0.0021679166 -0.003764313 0.0025161137 0.0077519491 -343.0697 0 530800 -343.0697 -343.0697 0.00020373073 -1.4192185e-05 0.00025469989 0.00037068449 -343.0697 0 530807 -343.0697 -343.0697 -0.00050170445 -0.00067772315 -0.00025216993 -0.00057522029 -343.0697 0 Loop time of 0.548082 on 1 procs for 579 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.069310541 -343.069701671 -343.069701671 Force two-norm initial, final = 0.297897 1.16523e-06 Force max component initial, final = 0.264462 8.39557e-07 Final line search alpha, max atom move = 1 8.39557e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4154 | 0.4154 | 0.4154 | 0.0 | 75.79 Neigh | 0.027281 | 0.027281 | 0.027281 | 0.0 | 4.98 Comm | 0.011268 | 0.011268 | 0.011268 | 0.0 | 2.06 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.03 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.10 Other | | 0.09342 | | | 17.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 530807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530807 -343.11458 -343.11458 -51.132505 143.18967 42.071663 -338.65885 -343.11458 0 530900 -343.11547 -343.11547 4.6402053 23.167932 3.7714217 -13.018738 -343.11547 0 531000 -343.11548 -343.11548 0.51736165 1.3513009 0.13265929 0.068124728 -343.11548 0 531100 -343.11548 -343.11548 -0.95411979 -1.1671365 -1.1828896 -0.51233326 -343.11548 0 531200 -343.11548 -343.11548 -0.11108982 -0.041397006 -0.094339309 -0.19753316 -343.11548 0 531300 -343.11548 -343.11548 -0.11974608 -0.33006054 -0.10814633 0.078968622 -343.11548 0 531400 -343.11548 -343.11548 -0.061679043 -0.036799989 -0.012861053 -0.13537609 -343.11548 0 531500 -343.11548 -343.11548 -0.004574734 -0.0020264179 -0.010131086 -0.0015666985 -343.11548 0 531600 -343.11548 -343.11548 1.1580084e-05 -6.2868178e-05 6.1876461e-06 9.1420783e-05 -343.11548 0 531700 -343.11548 -343.11548 3.6248298e-06 2.6307749e-07 7.4024357e-06 3.2089761e-06 -343.11548 0 531715 -343.11548 -343.11548 -4.5036205e-08 -9.810686e-08 -9.1773608e-08 5.4771852e-08 -343.11548 0 Loop time of 1.02805 on 1 procs for 908 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.11457664 -343.115482871 -343.115482871 Force two-norm initial, final = 0.472063 6.02523e-10 Force max component initial, final = 0.419554 1.30161e-10 Final line search alpha, max atom move = 1 1.30161e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86057 | 0.86057 | 0.86057 | 0.0 | 83.71 Neigh | 0.016972 | 0.016972 | 0.016972 | 0.0 | 1.65 Comm | 0.033372 | 0.033372 | 0.033372 | 0.0 | 3.25 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.09 Other | | 0.116 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 531715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531715 -343.17718 -343.17718 -49.950993 217.09741 59.637588 -426.58798 -343.17718 0 531800 -343.17857 -343.17857 -1.4502982 -1.2664877 -3.2657919 0.18138508 -343.17857 0 531900 -343.1786 -343.1786 -0.11263375 -0.1641284 -0.14706763 -0.026705203 -343.1786 0 532000 -343.1786 -343.1786 -0.12046657 -0.48055788 -0.024527931 0.14368609 -343.1786 0 532100 -343.1786 -343.1786 0.14985525 0.053883903 0.1631582 0.23252365 -343.1786 0 532200 -343.1786 -343.1786 0.067063628 0.13630358 0.092840378 -0.027953078 -343.1786 0 532300 -343.1786 -343.1786 0.037712162 0.062062095 -0.038508236 0.089582626 -343.1786 0 532400 -343.1786 -343.1786 0.027648439 0.033224018 0.048882908 0.00083839162 -343.1786 0 532500 -343.1786 -343.1786 -0.0029482294 0.010120451 -0.013944653 -0.0050204863 -343.1786 0 532600 -343.1786 -343.1786 -1.6936321e-05 -0.00036616256 0.00013314754 0.00018220605 -343.1786 0 532679 -343.1786 -343.1786 3.5060736e-05 2.2676594e-05 4.7409781e-05 3.5095833e-05 -343.1786 0 Loop time of 0.628592 on 1 procs for 964 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.177180817 -343.178596577 -343.178596577 Force two-norm initial, final = 0.613705 7.83691e-08 Force max component initial, final = 0.528444 5.87255e-08 Final line search alpha, max atom move = 1 5.87255e-08 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5029 | 0.5029 | 0.5029 | 0.0 | 80.00 Neigh | 0.049975 | 0.049975 | 0.049975 | 0.0 | 7.95 Comm | 0.018289 | 0.018289 | 0.018289 | 0.0 | 2.91 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.04 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.14 Other | | 0.05631 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 532679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532679 -343.25467 -343.25467 -24.859938 302.75705 95.181027 -472.5179 -343.25467 0 532700 -343.25625 -343.25625 -21.097197 -9.4762246 -8.796865 -45.018502 -343.25625 0 532800 -343.25644 -343.25644 3.4424977 1.5146254 5.5347257 3.2781418 -343.25644 0 532900 -343.25645 -343.25645 -1.3729566 -1.115334 0.82083652 -3.8243722 -343.25645 0 533000 -343.25645 -343.25645 1.1610318 1.7221444 0.29595096 1.465 -343.25645 0 533100 -343.25645 -343.25645 0.0016086713 -0.0021523672 -0.0049962793 0.01197466 -343.25645 0 533200 -343.25645 -343.25645 0.00065674226 0.00066527357 0.00059194781 0.0007130054 -343.25645 0 533300 -343.25645 -343.25645 2.0403281e-05 -7.294184e-05 6.6905448e-06 0.00012746114 -343.25645 0 533400 -343.25645 -343.25645 -3.5070698e-10 3.9834915e-07 -4.2757504e-07 2.8173763e-08 -343.25645 0 533500 -343.25645 -343.25645 8.3262036e-09 5.3714376e-09 -7.6980261e-09 2.7305199e-08 -343.25645 0 533554 -343.25645 -343.25645 2.4764004e-09 3.7424296e-09 1.469922e-10 3.5397793e-09 -343.25645 0 Loop time of 0.791685 on 1 procs for 875 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.254674302 -343.256448656 -343.256448656 Force two-norm initial, final = 0.721949 6.69354e-12 Force max component initial, final = 0.58529 4.63415e-12 Final line search alpha, max atom move = 1 4.63415e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62228 | 0.62228 | 0.62228 | 0.0 | 78.60 Neigh | 0.027459 | 0.027459 | 0.027459 | 0.0 | 3.47 Comm | 0.030992 | 0.030992 | 0.030992 | 0.0 | 3.91 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.04 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.12 Other | | 0.1097 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533554 -343.34382 -343.34382 17.661564 394.86522 142.96807 -484.84859 -343.34382 0 533600 -343.34567 -343.34567 -4.0325946 -38.550548 6.4299374 20.022827 -343.34567 0 533700 -343.34576 -343.34576 -5.2835046 -11.557625 0.12644237 -4.4193313 -343.34576 0 533800 -343.34576 -343.34576 0.45376497 1.3465348 0.44502634 -0.43026621 -343.34576 0 533900 -343.34576 -343.34576 0.15347296 -0.20022952 0.28048514 0.38016326 -343.34576 0 534000 -343.34576 -343.34576 0.035948416 -0.25586401 -0.0086495933 0.37235885 -343.34576 0 534100 -343.34576 -343.34576 -0.010666681 -0.0091664083 0.0089017646 -0.031735398 -343.34576 0 534200 -343.34576 -343.34576 -0.021159194 -0.020560793 -0.016417948 -0.026498841 -343.34576 0 534300 -343.34576 -343.34576 0.0055748694 0.0026794158 0.0065298148 0.0075153775 -343.34576 0 534400 -343.34576 -343.34576 -1.0606352e-05 -4.2079284e-05 -6.6162279e-05 7.6422506e-05 -343.34576 0 534434 -343.34576 -343.34576 1.6174651e-06 -7.0522827e-06 -4.5096865e-06 1.6414364e-05 -343.34576 0 Loop time of 0.998429 on 1 procs for 880 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.343819476 -343.345760462 -343.345760462 Force two-norm initial, final = 0.810406 2.36803e-08 Force max component initial, final = 0.600527 2.03373e-08 Final line search alpha, max atom move = 1 2.03373e-08 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78901 | 0.78901 | 0.78901 | 0.0 | 79.03 Neigh | 0.066289 | 0.066289 | 0.066289 | 0.0 | 6.64 Comm | 0.038324 | 0.038324 | 0.038324 | 0.0 | 3.84 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.03 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.09 Other | | 0.1036 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 534434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534434 -343.44072 -343.44072 23.546617 420.60298 158.90277 -508.8659 -343.44072 0 534500 -343.44285 -343.44285 -31.610169 -48.174716 -22.421097 -24.234693 -343.44285 0 534600 -343.44291 -343.44291 -1.071862 -0.61180828 0.17373081 -2.7775086 -343.44291 0 534700 -343.44291 -343.44291 0.27653251 0.24520068 0.20795949 0.37643737 -343.44291 0 534800 -343.44291 -343.44291 -0.21666886 -0.40552857 -0.092980714 -0.15149731 -343.44291 0 534900 -343.44291 -343.44291 -0.10271896 -0.30350471 0.022973732 -0.027625906 -343.44291 0 535000 -343.44291 -343.44291 -0.046591875 -0.067257314 0.015329975 -0.087848285 -343.44291 0 535100 -343.44291 -343.44291 -0.21274229 -0.32697044 -0.18812601 -0.12313042 -343.44291 0 535200 -343.44291 -343.44291 -0.00082081756 -0.00014191957 0.0040956166 -0.0064161498 -343.44291 0 535297 -343.44291 -343.44291 0.00015212789 0.00023360596 -2.7829331e-05 0.00025060703 -343.44291 0 Loop time of 0.817699 on 1 procs for 863 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.440715278 -343.442912628 -343.442912628 Force two-norm initial, final = 0.857904 1.00591e-06 Force max component initial, final = 0.630264 3.1051e-07 Final line search alpha, max atom move = 1 3.1051e-07 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66813 | 0.66813 | 0.66813 | 0.0 | 81.71 Neigh | 0.036017 | 0.036017 | 0.036017 | 0.0 | 4.40 Comm | 0.032623 | 0.032623 | 0.032623 | 0.0 | 3.99 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.03 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.10 Other | | 0.07991 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 535297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535297 -343.53767 -343.53767 -17.804406 370.74971 128.35769 -552.52062 -343.53767 0 535300 -343.53813 -343.53813 -101.25427 -393.61541 108.86357 -19.010983 -343.53813 0 535400 -343.54021 -343.54021 15.52606 8.2855264 -2.9554361 41.248089 -343.54021 0 535500 -343.54025 -343.54025 -3.1369871 -8.6595802 -3.5216306 2.7702494 -343.54025 0 535600 -343.54025 -343.54025 0.019659452 -0.065308577 0.18790106 -0.063614129 -343.54025 0 535700 -343.54025 -343.54025 -0.073005953 -0.10422584 -0.11806118 0.0032691666 -343.54025 0 535708 -343.54025 -343.54025 -0.0043434953 -0.0455847 -0.0081405803 0.040694795 -343.54025 0 Loop time of 0.411755 on 1 procs for 411 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.537665546 -343.540251557 -343.540251557 Force two-norm initial, final = 0.859556 7.74059e-05 Force max component initial, final = 0.684335 5.64371e-05 Final line search alpha, max atom move = 1 5.64371e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26353 | 0.26353 | 0.26353 | 0.0 | 64.00 Neigh | 0.058424 | 0.058424 | 0.058424 | 0.0 | 14.19 Comm | 0.037923 | 0.037923 | 0.037923 | 0.0 | 9.21 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.04 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.09 Other | | 0.05134 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535708 -343.6219 -343.6219 -37.044939 340.22412 97.537711 -548.89665 -343.6219 0 535800 -343.62447 -343.62447 13.77583 -3.6701145 37.042491 7.9551137 -343.62447 0 535900 -343.62452 -343.62452 -0.6799323 -0.30999576 -0.018169811 -1.7116313 -343.62452 0 536000 -343.62452 -343.62452 0.16261158 0.064844622 0.064013033 0.35897707 -343.62452 0 536100 -343.62452 -343.62452 0.013049263 0.017295448 0.013286066 0.0085662744 -343.62452 0 536126 -343.62452 -343.62452 -0.016717322 -0.0238741 -0.0070120799 -0.019265786 -343.62452 0 Loop time of 0.439257 on 1 procs for 418 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.621898584 -343.624516057 -343.624516057 Force two-norm initial, final = 0.82977 3.91175e-05 Force max component initial, final = 0.67984 2.9557e-05 Final line search alpha, max atom move = 1 2.9557e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30529 | 0.30529 | 0.30529 | 0.0 | 69.50 Neigh | 0.066504 | 0.066504 | 0.066504 | 0.0 | 15.14 Comm | 0.041676 | 0.041676 | 0.041676 | 0.0 | 9.49 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.09 Other | | 0.02531 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 536126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536126 -343.68147 -343.68147 31.722587 420.45139 110.68217 -435.9658 -343.68147 0 536200 -343.68332 -343.68332 14.15528 14.327293 21.035655 7.102894 -343.68332 0 536300 -343.68336 -343.68336 0.23129834 -0.58446848 9.9490439 -8.6706804 -343.68336 0 536400 -343.68336 -343.68336 -1.3505902 -1.6171509 0.34293687 -2.7775566 -343.68336 0 536500 -343.68336 -343.68336 0.039215651 0.01754211 0.05417169 0.045933152 -343.68336 0 536588 -343.68336 -343.68336 -0.00023543386 0.00010253679 -5.255269e-05 -0.00075628568 -343.68336 0 Loop time of 0.503317 on 1 procs for 462 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.681469948 -343.683359476 -343.683359476 Force two-norm initial, final = 0.777097 1.24697e-06 Force max component initial, final = 0.539963 9.37071e-07 Final line search alpha, max atom move = 1 9.37071e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37042 | 0.37042 | 0.37042 | 0.0 | 73.60 Neigh | 0.074483 | 0.074483 | 0.074483 | 0.0 | 14.80 Comm | 0.02788 | 0.02788 | 0.02788 | 0.0 | 5.54 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.11 Other | | 0.02989 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 114 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536588 -343.71472 -343.71472 42.517404 341.02135 125.17776 -338.6469 -343.71472 0 536600 -343.71575 -343.71575 84.657339 12.034769 158.68053 83.256721 -343.71575 0 536700 -343.71597 -343.71597 5.4002239 -14.102547 26.466194 3.8370247 -343.71597 0 536800 -343.71598 -343.71598 0.098604883 0.27383449 0.4099415 -0.38796135 -343.71598 0 536900 -343.71598 -343.71598 -0.099222589 -0.43881294 -0.22473907 0.36588424 -343.71598 0 537000 -343.71598 -343.71598 -0.0019438159 0.016344262 -0.0027552433 -0.019420466 -343.71598 0 537100 -343.71598 -343.71598 0.01343784 0.0059492864 0.016188771 0.018175463 -343.71598 0 537200 -343.71598 -343.71598 0.074528892 0.018522062 0.12427441 0.080790206 -343.71598 0 537249 -343.71598 -343.71598 -0.028031682 0.00025156341 -0.058200537 -0.026146073 -343.71598 0 Loop time of 1.07627 on 1 procs for 661 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.714717657 -343.715984123 -343.715984123 Force two-norm initial, final = 0.625013 8.67944e-05 Force max component initial, final = 0.422387 7.20893e-05 Final line search alpha, max atom move = 1 7.20893e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94376 | 0.94376 | 0.94376 | 0.0 | 87.69 Neigh | 0.047797 | 0.047797 | 0.047797 | 0.0 | 4.44 Comm | 0.013403 | 0.013403 | 0.013403 | 0.0 | 1.25 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.07 Other | | 0.07045 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537249 -343.73536 -343.73536 -54.892493 41.261299 110.57457 -316.51335 -343.73536 0 537300 -343.73645 -343.73645 -38.301366 -25.734 -73.055371 -16.114727 -343.73645 0 537400 -343.73651 -343.73651 -5.7362949 -0.94974394 -20.81097 4.5518291 -343.73651 0 537500 -343.73651 -343.73651 -0.073666616 -0.2417221 -0.26561574 0.28633799 -343.73651 0 537600 -343.73651 -343.73651 0.020517108 0.028261519 0.021582344 0.011707461 -343.73651 0 537700 -343.73651 -343.73651 -0.0053797249 -0.0024194808 -0.0076145481 -0.0061051458 -343.73651 0 537800 -343.73651 -343.73651 -0.00017515258 4.800162e-05 0.0010452237 -0.001618683 -343.73651 0 537900 -343.73651 -343.73651 -2.4077201e-05 -3.1043371e-05 -1.5524849e-05 -2.5663384e-05 -343.73651 0 538000 -343.73651 -343.73651 2.1648955e-05 1.6811715e-05 2.4971739e-05 2.3163411e-05 -343.73651 0 538002 -343.73651 -343.73651 7.1597956e-09 2.3070975e-07 -2.1084169e-07 1.6113273e-09 -343.73651 0 Loop time of 0.970676 on 1 procs for 753 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.735360188 -343.736509951 -343.736509951 Force two-norm initial, final = 0.430579 2.28629e-09 Force max component initial, final = 0.392037 5.48642e-10 Final line search alpha, max atom move = 1 5.48642e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72513 | 0.72513 | 0.72513 | 0.0 | 74.70 Neigh | 0.1018 | 0.1018 | 0.1018 | 0.0 | 10.49 Comm | 0.016125 | 0.016125 | 0.016125 | 0.0 | 1.66 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.08 Other | | 0.1266 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538002 -343.75472 -343.75472 -85.363277 -208.00872 121.82298 -169.90409 -343.75472 0 538100 -343.75537 -343.75537 -1.3669423 -2.4769888 0.68713545 -2.3109736 -343.75537 0 538200 -343.75538 -343.75538 -0.48653246 -0.6123917 0.39368446 -1.2408901 -343.75538 0 538300 -343.75539 -343.75539 0.21323875 0.36966336 0.067133427 0.20291947 -343.75539 0 538400 -343.75539 -343.75539 -0.001408959 -0.00074215531 -0.0015651193 -0.0019196024 -343.75539 0 538500 -343.75539 -343.75539 -3.2897254e-06 -1.9679633e-05 -1.5109846e-06 1.1321441e-05 -343.75539 0 538600 -343.75539 -343.75539 1.0068432e-07 5.040656e-07 -4.8648987e-07 2.8447722e-07 -343.75539 0 538700 -343.75539 -343.75539 2.7197252e-08 3.5059661e-08 -1.7402492e-09 4.8272343e-08 -343.75539 0 538705 -343.75539 -343.75539 9.826358e-10 -5.4413768e-09 -5.765283e-09 1.4154567e-08 -343.75539 0 Loop time of 0.351088 on 1 procs for 703 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.75471734 -343.755387609 -343.755387609 Force two-norm initial, final = 0.372571 2.3672e-11 Force max component initial, final = 0.257615 1.75298e-11 Final line search alpha, max atom move = 1 1.75298e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25733 | 0.25733 | 0.25733 | 0.0 | 73.29 Neigh | 0.019925 | 0.019925 | 0.019925 | 0.0 | 5.68 Comm | 0.014987 | 0.014987 | 0.014987 | 0.0 | 4.27 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.05 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.18 Other | | 0.05805 | | | 16.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 538705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538705 -343.7642 -343.7642 -55.050148 -390.59989 157.21631 68.233131 -343.7642 0 538800 -343.76457 -343.76457 -1.2524021 -1.4058002 1.1894926 -3.5408987 -343.76457 0 538900 -343.76458 -343.76458 0.34873752 0.2454344 0.69369724 0.10708092 -343.76458 0 539000 -343.76458 -343.76458 -0.0012236774 -0.001087817 0.020981884 -0.023565099 -343.76458 0 539100 -343.76458 -343.76458 -0.080123783 -0.053813464 -0.1008944 -0.085663484 -343.76458 0 539200 -343.76458 -343.76458 0.00035236922 5.3052562e-05 0.00063152045 0.00037253466 -343.76458 0 539300 -343.76458 -343.76458 2.8780047e-07 5.4388817e-07 4.4928349e-07 -1.2977025e-07 -343.76458 0 539400 -343.76458 -343.76458 5.5179829e-09 1.0904658e-07 -7.484847e-08 -1.7644161e-08 -343.76458 0 539500 -343.76458 -343.76458 6.42572e-09 -1.4383005e-08 4.0049801e-08 -6.389636e-09 -343.76458 0 539529 -343.76458 -343.76458 -1.6622206e-09 -2.3161377e-09 -5.6785632e-10 -2.1026676e-09 -343.76458 0 Loop time of 0.412798 on 1 procs for 824 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.764198706 -343.764577518 -343.764577518 Force two-norm initial, final = 0.531199 4.94037e-12 Force max component initial, final = 0.483697 2.86936e-12 Final line search alpha, max atom move = 1 2.86936e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34069 | 0.34069 | 0.34069 | 0.0 | 82.53 Neigh | 0.0084016 | 0.0084016 | 0.0084016 | 0.0 | 2.04 Comm | 0.014982 | 0.014982 | 0.014982 | 0.0 | 3.63 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.06 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.17 Other | | 0.04774 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 539529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539529 -343.75045 -343.75045 32.501856 -422.6049 215.99931 304.11115 -343.75045 0 539600 -343.75181 -343.75181 6.9262594 4.8082176 6.0963476 9.8742132 -343.75181 0 539700 -343.75184 -343.75184 5.5771933 6.7202583 6.138408 3.8729137 -343.75184 0 539800 -343.75184 -343.75184 0.25997312 0.5189641 0.068251789 0.19270346 -343.75184 0 539900 -343.75184 -343.75184 -0.016621833 0.15650243 -0.26551553 0.059147602 -343.75184 0 539948 -343.75184 -343.75184 0.026866427 -0.024159164 0.040389481 0.064368966 -343.75184 0 Loop time of 0.377927 on 1 procs for 419 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.750452381 -343.751842061 -343.751842061 Force two-norm initial, final = 0.709711 9.90902e-05 Force max component initial, final = 0.52331 7.96945e-05 Final line search alpha, max atom move = 1 7.96945e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28248 | 0.28248 | 0.28248 | 0.0 | 74.74 Neigh | 0.024652 | 0.024652 | 0.024652 | 0.0 | 6.52 Comm | 0.012403 | 0.012403 | 0.012403 | 0.0 | 3.28 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.10 Other | | 0.05791 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 539948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539948 -343.71248 -343.71248 172.76303 -241.03227 242.83417 516.4872 -343.71248 0 540000 -343.71504 -343.71504 -51.826416 -34.517329 -45.546788 -75.41513 -343.71504 0 540100 -343.71512 -343.71512 1.5080104 -1.0788964 0.71823917 4.8846885 -343.71512 0 540200 -343.71513 -343.71513 0.29037587 1.1529568 -2.4368106 2.1549814 -343.71513 0 540300 -343.71513 -343.71513 0.0011601801 -0.028397023 0.014131296 0.017746268 -343.71513 0 540400 -343.71513 -343.71513 -0.0050677903 -0.0042504109 -0.0060739609 -0.004878999 -343.71513 0 540500 -343.71513 -343.71513 -0.0028249841 -0.0030020926 -0.004603203 -0.00086965689 -343.71513 0 540600 -343.71513 -343.71513 -0.00046414751 -0.00075007924 -0.00027026879 -0.00037209449 -343.71513 0 540700 -343.71513 -343.71513 2.3063224e-08 8.0700388e-07 -6.7350337e-07 -6.4310835e-08 -343.71513 0 540761 -343.71513 -343.71513 -5.400653e-09 -1.6685256e-10 6.2845094e-09 -2.2319616e-08 -343.71513 0 Loop time of 0.49301 on 1 procs for 813 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.712478587 -343.715130728 -343.715130728 Force two-norm initial, final = 0.790758 5.70435e-11 Force max component initial, final = 0.639596 2.76366e-11 Final line search alpha, max atom move = 1 2.76366e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33796 | 0.33796 | 0.33796 | 0.0 | 68.55 Neigh | 0.052167 | 0.052167 | 0.052167 | 0.0 | 10.58 Comm | 0.017227 | 0.017227 | 0.017227 | 0.0 | 3.49 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.04 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.18 Other | | 0.08458 | | | 17.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 540761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540761 -343.65592 -343.65592 226.67211 -107.7423 171.93536 615.82327 -343.65592 0 540800 -343.659 -343.659 -48.903622 -98.248281 -19.638818 -28.823767 -343.659 0 540900 -343.65913 -343.65913 -0.98820474 -0.31203235 -0.94984624 -1.7027356 -343.65913 0 541000 -343.65914 -343.65914 -0.3825634 -2.3813746 -0.73957284 1.9732573 -343.65914 0 541100 -343.65914 -343.65914 -0.16318449 -0.32275992 -0.15780211 -0.008991428 -343.65914 0 541200 -343.65914 -343.65914 0.044518839 0.04045815 0.060978676 0.03211969 -343.65914 0 541300 -343.65914 -343.65914 -0.00055452976 -0.00026279547 -5.4945046e-05 -0.0013458488 -343.65914 0 541348 -343.65914 -343.65914 -0.00018139762 7.139208e-05 -8.6324603e-05 -0.00052926033 -343.65914 0 Loop time of 0.320769 on 1 procs for 587 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.655922045 -343.659136653 -343.659136653 Force two-norm initial, final = 0.831953 6.86061e-07 Force max component initial, final = 0.76274 6.55458e-07 Final line search alpha, max atom move = 1 6.55458e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22838 | 0.22838 | 0.22838 | 0.0 | 71.20 Neigh | 0.042353 | 0.042353 | 0.042353 | 0.0 | 13.20 Comm | 0.014387 | 0.014387 | 0.014387 | 0.0 | 4.49 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.06 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.17 Other | | 0.03491 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541348 -343.58721 -343.58721 129.33634 -165.96997 0.32392401 553.65507 -343.58721 0 541400 -343.58968 -343.58968 28.400226 39.887526 23.285913 22.027237 -343.58968 0 541500 -343.58976 -343.58976 3.4081818 6.5098833 1.0940197 2.6206423 -343.58976 0 541600 -343.58977 -343.58977 1.0756969 5.117602 -0.7011426 -1.1893686 -343.58977 0 541700 -343.58977 -343.58977 -0.25275222 -0.47811461 0.10081905 -0.3809611 -343.58977 0 541800 -343.58977 -343.58977 -0.0066304968 -0.008446883 -0.0025460597 -0.0088985477 -343.58977 0 541900 -343.58977 -343.58977 -7.7481365e-05 -0.00041495767 0.00048782734 -0.00030531377 -343.58977 0 542000 -343.58977 -343.58977 -1.306344e-07 -4.283492e-07 -2.5809834e-07 2.9454434e-07 -343.58977 0 542082 -343.58977 -343.58977 -2.7435672e-07 -1.9132474e-07 -3.1810451e-07 -3.1364093e-07 -343.58977 0 Loop time of 0.463436 on 1 procs for 734 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.587214895 -343.589767332 -343.589767332 Force two-norm initial, final = 0.741624 6.12933e-10 Force max component initial, final = 0.685883 3.94117e-10 Final line search alpha, max atom move = 1 3.94117e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35166 | 0.35166 | 0.35166 | 0.0 | 75.88 Neigh | 0.032216 | 0.032216 | 0.032216 | 0.0 | 6.95 Comm | 0.027863 | 0.027863 | 0.027863 | 0.0 | 6.01 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.05 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.13 Other | | 0.05085 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542082 -343.51314 -343.51314 -38.705776 -347.52879 -164.5461 395.95756 -343.51314 0 542100 -343.51434 -343.51434 -18.279175 -35.500392 -3.924613 -15.412521 -343.51434 0 542200 -343.51449 -343.51449 3.7502147 4.1823638 -1.4779584 8.5462388 -343.51449 0 542300 -343.51449 -343.51449 -0.22834418 -0.35421153 -0.7928551 0.46203409 -343.51449 0 542400 -343.5145 -343.5145 -0.27517623 0.14420884 -0.49079527 -0.47894226 -343.5145 0 542500 -343.5145 -343.5145 -0.089638863 -0.12638462 0.084291532 -0.2268235 -343.5145 0 542600 -343.5145 -343.5145 0.0023473202 0.0036220518 0.010450879 -0.0070309701 -343.5145 0 542700 -343.5145 -343.5145 0.00018672413 0.0033100453 -0.010913602 0.0081637292 -343.5145 0 542800 -343.5145 -343.5145 -0.00028997622 -0.0083404732 0.0054409331 0.0020296114 -343.5145 0 542849 -343.5145 -343.5145 1.3403917e-05 -5.199153e-05 6.2073215e-05 3.0130066e-05 -343.5145 0 Loop time of 0.906761 on 1 procs for 767 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.513141823 -343.514496357 -343.514496357 Force two-norm initial, final = 0.697497 1.1744e-07 Force max component initial, final = 0.490581 7.69097e-08 Final line search alpha, max atom move = 1 7.69097e-08 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67539 | 0.67539 | 0.67539 | 0.0 | 74.48 Neigh | 0.059669 | 0.059669 | 0.059669 | 0.0 | 6.58 Comm | 0.046036 | 0.046036 | 0.046036 | 0.0 | 5.08 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.10 Other | | 0.1245 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 542849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542849 -343.44041 -343.44041 -118.25878 -429.43537 -218.41643 293.07547 -343.44041 0 542900 -343.44114 -343.44114 7.2335362 27.784446 -15.879776 9.7959392 -343.44114 0 543000 -343.44116 -343.44116 -4.3556586 1.1359727 -3.1772578 -11.025691 -343.44116 0 543100 -343.44116 -343.44116 0.086299654 -0.17812797 0.78373197 -0.34670504 -343.44116 0 543200 -343.44117 -343.44117 -0.07656675 0.022646165 -0.11786376 -0.13448265 -343.44117 0 543300 -343.44117 -343.44117 0.0035701469 0.0039627058 0.0035398751 0.0032078596 -343.44117 0 543400 -343.44117 -343.44117 -2.4203191e-06 0.00026627313 0.00015642177 -0.00042995585 -343.44117 0 543471 -343.44117 -343.44117 2.2865066e-06 3.1361145e-05 -2.7166264e-05 2.6646391e-06 -343.44117 0 Loop time of 0.802396 on 1 procs for 622 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.440409318 -343.441165076 -343.441165076 Force two-norm initial, final = 0.705571 5.30436e-08 Force max component initial, final = 0.53204 3.88621e-08 Final line search alpha, max atom move = 1 3.88621e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60885 | 0.60885 | 0.60885 | 0.0 | 75.88 Neigh | 0.056105 | 0.056105 | 0.056105 | 0.0 | 6.99 Comm | 0.036967 | 0.036967 | 0.036967 | 0.0 | 4.61 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.03 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.09 Other | | 0.09945 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543471 -343.37535 -343.37535 -108.47058 -384.91984 -192.40782 251.91593 -343.37535 0 543500 -343.37586 -343.37586 1.4347861 2.1079161 -4.6005115 6.7969536 -343.37586 0 543600 -343.3759 -343.3759 -1.8250707 -3.6434655 -4.0600319 2.2282853 -343.3759 0 543700 -343.3759 -343.3759 0.014487073 -0.091061884 0.23758309 -0.10305999 -343.3759 0 543800 -343.3759 -343.3759 0.26930096 0.37529476 0.0057581229 0.42685 -343.3759 0 543900 -343.3759 -343.3759 -0.00066103877 -0.00011833528 0.00038812823 -0.0022529093 -343.3759 0 544000 -343.3759 -343.3759 -9.9869994e-05 -0.00055501722 -0.0002277001 0.00048310734 -343.3759 0 544050 -343.3759 -343.3759 -0.0020373372 -0.00084477828 -0.0029262765 -0.0023409569 -343.3759 0 Loop time of 0.69091 on 1 procs for 579 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.37535203 -343.375901267 -343.375901267 Force two-norm initial, final = 0.623438 4.79965e-06 Force max component initial, final = 0.47684 3.62499e-06 Final line search alpha, max atom move = 1 3.62499e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5087 | 0.5087 | 0.5087 | 0.0 | 73.63 Neigh | 0.046974 | 0.046974 | 0.046974 | 0.0 | 6.80 Comm | 0.029959 | 0.029959 | 0.029959 | 0.0 | 4.34 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.04 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.10 Other | | 0.1043 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 544050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544050 -343.32218 -343.32218 -75.465532 -293.58864 -149.52858 216.72063 -343.32218 0 544100 -343.32256 -343.32256 -1.9134876 -0.9228142 -2.2730006 -2.5446481 -343.32256 0 544200 -343.32257 -343.32257 -0.88865138 1.5267998 0.85010648 -5.0428604 -343.32257 0 544300 -343.32257 -343.32257 -0.50875474 -1.7367117 -0.094534369 0.30498188 -343.32257 0 544400 -343.32257 -343.32257 0.190232 0.2568976 0.091738397 0.22205999 -343.32257 0 544500 -343.32257 -343.32257 -0.00035402333 -0.002361245 0.0022670526 -0.00096787759 -343.32257 0 544581 -343.32257 -343.32257 8.9490186e-06 -0.00013545782 8.7958315e-05 7.4346557e-05 -343.32257 0 Loop time of 0.871662 on 1 procs for 531 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.322179996 -343.322574784 -343.322574784 Force two-norm initial, final = 0.493856 2.21253e-07 Force max component initial, final = 0.363666 1.67813e-07 Final line search alpha, max atom move = 1 1.67813e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73295 | 0.73295 | 0.73295 | 0.0 | 84.09 Neigh | 0.052889 | 0.052889 | 0.052889 | 0.0 | 6.07 Comm | 0.014538 | 0.014538 | 0.014538 | 0.0 | 1.67 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.08 Other | | 0.07043 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 83 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 : 544581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544581 -343.28495 -343.28495 -34.992205 -180.693 -97.696081 173.41246 -343.28495 0 544600 -343.28517 -343.28517 -7.1072841 -7.6764366 -24.21866 10.573244 -343.28517 0 544700 -343.28519 -343.28519 3.0980806 0.76838618 2.637008 5.8888475 -343.28519 0 544800 -343.2852 -343.2852 -0.23900181 -0.47765743 0.032282246 -0.27163025 -343.2852 0 544900 -343.2852 -343.2852 -0.28106405 -0.51324618 -0.49993315 0.16998719 -343.2852 0 545000 -343.2852 -343.2852 -0.0033599238 -0.0015196224 -0.0092089684 0.00064881928 -343.2852 0 545100 -343.2852 -343.2852 -0.00059276506 -0.00094863755 -0.00053622153 -0.00029343612 -343.2852 0 545200 -343.2852 -343.2852 1.585383e-05 5.0606987e-05 2.3769882e-05 -2.6815378e-05 -343.2852 0 545300 -343.2852 -343.2852 8.0955154e-07 6.2935753e-06 -4.2537458e-06 3.8882511e-07 -343.2852 0 545342 -343.2852 -343.2852 -1.695284e-07 -1.7630939e-07 -2.3981153e-07 -9.2464277e-08 -343.2852 0 Loop time of 0.769274 on 1 procs for 761 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.284950505 -343.285197651 -343.285197651 Force two-norm initial, final = 0.338068 3.86648e-10 Force max component initial, final = 0.22381 2.97042e-10 Final line search alpha, max atom move = 1 2.97042e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62623 | 0.62623 | 0.62623 | 0.0 | 81.41 Neigh | 0.035658 | 0.035658 | 0.035658 | 0.0 | 4.64 Comm | 0.016165 | 0.016165 | 0.016165 | 0.0 | 2.10 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.05 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.09 Other | | 0.09016 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545342 -343.26699 -343.26699 -5.7493575 -73.801322 -41.44882 98.00207 -343.26699 0 545400 -343.26709 -343.26709 -0.26728123 -1.8591154 -0.55622097 1.6134927 -343.26709 0 545500 -343.26709 -343.26709 -0.43837154 -0.77589204 0.74760015 -1.2868227 -343.26709 0 545600 -343.26709 -343.26709 -0.011094643 -0.02760299 -0.0047774569 -0.00090348303 -343.26709 0 545601 -343.26709 -343.26709 0.14540663 0.19298424 0.13102343 0.11221221 -343.26709 0 Loop time of 0.319963 on 1 procs for 259 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.266991268 -343.267094221 -343.267094221 Force two-norm initial, final = 0.164916 0.000334649 Force max component initial, final = 0.121385 0.00023904 Final line search alpha, max atom move = 1 0.00023904 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20046 | 0.20046 | 0.20046 | 0.0 | 62.65 Neigh | 0.0075967 | 0.0075967 | 0.0075967 | 0.0 | 2.37 Comm | 0.074368 | 0.074368 | 0.074368 | 0.0 | 23.24 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.04 Modify | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.08 Other | | 0.03715 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 545601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545601 -343.26974 -343.26974 0.71499627 10.510188 6.0753021 -14.440502 -343.26974 0 545700 -343.26977 -343.26977 -0.21575042 -0.3069209 -0.49356185 0.15323147 -343.26977 0 545800 -343.26978 -343.26978 0.17489479 -0.3084694 -0.042721206 0.87587497 -343.26978 0 545900 -343.26978 -343.26978 0.040082463 0.050204558 -0.092492892 0.16253572 -343.26978 0 546000 -343.26978 -343.26978 -0.07653087 -0.16130258 0.12465717 -0.1929472 -343.26978 0 546100 -343.26978 -343.26978 -0.10481017 -0.10601832 -0.063379206 -0.14503299 -343.26978 0 546200 -343.26978 -343.26978 -0.094515556 -0.060373006 -0.14979763 -0.073376028 -343.26978 0 546300 -343.26978 -343.26978 -0.020943278 -0.0025620785 -0.032773488 -0.027494268 -343.26978 0 546400 -343.26978 -343.26978 -0.0065018848 0.016452501 0.0019779131 -0.037936068 -343.26978 0 546420 -343.26978 -343.26978 -0.0051206249 -0.0085272323 -0.0052111272 -0.0016235151 -343.26978 0 Loop time of 0.890925 on 1 procs for 819 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.269739175 -343.269775497 -343.269775497 Force two-norm initial, final = 0.032672 1.26989e-05 Force max component initial, final = 0.0178859 1.05617e-05 Final line search alpha, max atom move = 1 1.05617e-05 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72789 | 0.72789 | 0.72789 | 0.0 | 81.70 Neigh | 0.0075843 | 0.0075843 | 0.0075843 | 0.0 | 0.85 Comm | 0.029457 | 0.029457 | 0.029457 | 0.0 | 3.31 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.03 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.10 Other | | 0.1248 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 546420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546420 -343.29292 -343.29292 10.415624 96.980382 53.892367 -119.62588 -343.29292 0 546500 -343.29306 -343.29306 2.6106574 6.5859005 -2.8913785 4.1374502 -343.29306 0 546600 -343.29306 -343.29306 0.2286837 -1.5566739 1.1095699 1.1331551 -343.29306 0 546700 -343.29306 -343.29306 0.1743112 0.76017838 -0.32010147 0.082856682 -343.29306 0 546800 -343.29306 -343.29306 0.58251115 0.058574721 1.2382827 0.45067602 -343.29306 0 546900 -343.29306 -343.29306 0.086900327 0.12027459 0.13486238 0.0055640112 -343.29306 0 547000 -343.29306 -343.29306 0.020142816 0.030648986 0.02755958 0.0022198817 -343.29306 0 547100 -343.29306 -343.29306 0.0065510062 0.0099421546 0.006163894 0.0035469698 -343.29306 0 547200 -343.29306 -343.29306 -2.0280146e-05 -0.00089120255 -2.3882087e-05 0.0008542442 -343.29306 0 547300 -343.29306 -343.29306 -4.8456502e-09 4.6230657e-06 -1.9014714e-06 -2.7361312e-06 -343.29306 0 547374 -343.29306 -343.29306 -1.6051279e-09 2.9140828e-09 -8.0265859e-09 2.9711953e-10 -343.29306 0 Loop time of 0.616825 on 1 procs for 954 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.292924233 -343.29306003 -343.29306003 Force two-norm initial, final = 0.20674 1.19463e-11 Force max component initial, final = 0.148168 9.94142e-12 Final line search alpha, max atom move = 1 9.94142e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48984 | 0.48984 | 0.48984 | 0.0 | 79.41 Neigh | 0.027026 | 0.027026 | 0.027026 | 0.0 | 4.38 Comm | 0.02 | 0.02 | 0.02 | 0.0 | 3.24 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.06 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.17 Other | | 0.07857 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 547374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547374 -343.33461 -343.33461 45.857574 205.2566 111.17858 -178.86245 -343.33461 0 547400 -343.33485 -343.33485 -26.330868 -7.1908071 -15.977379 -55.824416 -343.33485 0 547500 -343.33488 -343.33488 -3.3872189 -3.1057478 -9.9386206 2.8827116 -343.33488 0 547600 -343.33488 -343.33488 0.21540613 0.1786894 0.4031321 0.064396869 -343.33488 0 547700 -343.33488 -343.33488 -0.019938129 0.14410882 -0.029003696 -0.17491951 -343.33488 0 547800 -343.33488 -343.33488 -0.0087851365 -0.0058070512 -0.02157326 0.0010249016 -343.33488 0 547900 -343.33488 -343.33488 0.0012448247 -4.2523484e-06 0.00050912214 0.0032296044 -343.33488 0 548000 -343.33488 -343.33488 0.00073067261 0.0010725514 0.0021080958 -0.00098862942 -343.33488 0 548100 -343.33488 -343.33488 -8.6661906e-05 -8.524787e-05 -8.2903495e-05 -9.1834352e-05 -343.33488 0 548200 -343.33488 -343.33488 -1.2220796e-08 -1.0374799e-08 -1.8391072e-08 -7.8965175e-09 -343.33488 0 548242 -343.33488 -343.33488 -4.6955138e-09 -3.4628369e-09 -2.57238e-09 -8.0513244e-09 -343.33488 0 Loop time of 1.19852 on 1 procs for 868 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.334610592 -343.334883869 -343.334883869 Force two-norm initial, final = 0.36931 1.16331e-11 Force max component initial, final = 0.25423 9.97413e-12 Final line search alpha, max atom move = 1 9.97413e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99425 | 0.99425 | 0.99425 | 0.0 | 82.96 Neigh | 0.018622 | 0.018622 | 0.018622 | 0.0 | 1.55 Comm | 0.039571 | 0.039571 | 0.039571 | 0.0 | 3.30 Output | 0.028912 | 0.028912 | 0.028912 | 0.0 | 2.41 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.08 Other | | 0.1162 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 548242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548242 -343.39119 -343.39119 89.08083 314.15276 161.9706 -208.88086 -343.39119 0 548300 -343.39157 -343.39157 -15.88398 -27.690929 -10.472779 -9.4882322 -343.39157 0 548400 -343.39159 -343.39159 -0.069962823 -1.1245957 2.9803253 -2.0656181 -343.39159 0 548500 -343.39159 -343.39159 -0.11506927 -0.072855838 -0.19560469 -0.076747294 -343.39159 0 548600 -343.39159 -343.39159 0.016914856 0.19199602 0.11210966 -0.25336112 -343.39159 0 548649 -343.39159 -343.39159 0.017025711 0.021408895 0.011086894 0.018581343 -343.39159 0 Loop time of 0.431335 on 1 procs for 407 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.391189641 -343.391585287 -343.391585287 Force two-norm initial, final = 0.51354 4.49203e-05 Force max component initial, final = 0.389121 2.65142e-05 Final line search alpha, max atom move = 1 2.65142e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32945 | 0.32945 | 0.32945 | 0.0 | 76.38 Neigh | 0.038326 | 0.038326 | 0.038326 | 0.0 | 8.89 Comm | 0.025102 | 0.025102 | 0.025102 | 0.0 | 5.82 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.09 Other | | 0.03791 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 548649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548649 -343.45866 -343.45866 124.16215 398.40275 204.3151 -230.23141 -343.45866 0 548700 -343.45916 -343.45916 4.4420504 6.4867412 6.7213218 0.1180882 -343.45916 0 548800 -343.45917 -343.45917 -0.15452735 0.013700472 -0.3805151 -0.096767423 -343.45917 0 548900 -343.45917 -343.45917 0.0027822385 0.29730252 -0.21401953 -0.074936272 -343.45917 0 549000 -343.45917 -343.45917 0.24920705 0.13121241 0.25771362 0.35869511 -343.45917 0 549100 -343.45917 -343.45917 0.019625041 0.018915169 0.023186695 0.01677326 -343.45917 0 549200 -343.45917 -343.45917 2.4702811e-05 -4.2882051e-06 7.3672645e-05 4.7239931e-06 -343.45917 0 549300 -343.45917 -343.45917 -1.3043378e-07 -2.818587e-07 3.0099446e-07 -4.1043711e-07 -343.45917 0 549400 -343.45917 -343.45917 2.7686752e-08 -1.621403e-08 4.3516109e-08 5.5758176e-08 -343.45917 0 549436 -343.45917 -343.45917 8.68398e-08 1.0873193e-07 4.3643175e-08 1.081443e-07 -343.45917 0 Loop time of 0.799052 on 1 procs for 787 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.458660004 -343.45917448 -343.45917448 Force two-norm initial, final = 0.628734 1.98248e-10 Force max component initial, final = 0.493512 1.34666e-10 Final line search alpha, max atom move = 1 1.34666e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64325 | 0.64325 | 0.64325 | 0.0 | 80.50 Neigh | 0.036608 | 0.036608 | 0.036608 | 0.0 | 4.58 Comm | 0.031057 | 0.031057 | 0.031057 | 0.0 | 3.89 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.04 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.09 Other | | 0.08714 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 549436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549436 -343.53267 -343.53267 112.62167 402.85082 213.66686 -278.65266 -343.53267 0 549500 -343.53339 -343.53339 1.780623 1.7506846 1.8985785 1.6926059 -343.53339 0 549600 -343.53341 -343.53341 -2.4057504 -1.0910344 -3.547409 -2.5788079 -343.53341 0 549700 -343.53341 -343.53341 -0.074934633 -0.11467465 -0.050339182 -0.059790071 -343.53341 0 549800 -343.53341 -343.53341 0.030645849 0.024064834 0.02804039 0.039832323 -343.53341 0 549900 -343.53341 -343.53341 0.0010629179 -0.0091211532 -0.0025312745 0.014841181 -343.53341 0 549936 -343.53341 -343.53341 0.00039288989 0.00045829548 0.0013872107 -0.00066683648 -343.53341 0 Loop time of 0.502751 on 1 procs for 500 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.532666645 -343.533409768 -343.533409768 Force two-norm initial, final = 0.669191 2.2388e-06 Force max component initial, final = 0.499076 1.71861e-06 Final line search alpha, max atom move = 1 1.71861e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3596 | 0.3596 | 0.3596 | 0.0 | 71.53 Neigh | 0.03333 | 0.03333 | 0.03333 | 0.0 | 6.63 Comm | 0.061009 | 0.061009 | 0.061009 | 0.0 | 12.14 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.10 Other | | 0.04813 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 549936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549936 -343.60599 -343.60599 7.8556104 274.84753 136.00808 -387.28878 -343.60599 0 550000 -343.60733 -343.60733 -12.273812 -7.2883739 -15.154845 -14.378219 -343.60733 0 550100 -343.60736 -343.60736 -0.3848001 -0.11003405 -1.2178867 0.17352044 -343.60736 0 550200 -343.60736 -343.60736 1.9383366 2.9714415 1.247256 1.5963122 -343.60736 0 550300 -343.60736 -343.60736 0.062784577 -0.17155261 0.033987788 0.32591855 -343.60736 0 550400 -343.60736 -343.60736 -0.019734662 -0.013395091 -0.020237852 -0.025571042 -343.60736 0 550500 -343.60736 -343.60736 -8.8867326e-05 0.0003411203 0.00097261885 -0.0015803411 -343.60736 0 550600 -343.60736 -343.60736 8.1325582e-05 4.9567742e-05 0.00019200747 2.4015302e-06 -343.60736 0 550700 -343.60736 -343.60736 -5.834389e-09 -9.5323683e-08 -3.9197327e-08 1.1701784e-07 -343.60736 0 550800 -343.60736 -343.60736 8.0197453e-09 4.7740302e-08 -2.1140486e-08 -2.5405797e-09 -343.60736 0 550893 -343.60736 -343.60736 3.4661079e-09 3.9283428e-09 5.5866477e-09 8.8333316e-10 -343.60736 0 Loop time of 0.950762 on 1 procs for 957 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.605990961 -343.607361892 -343.607361892 Force two-norm initial, final = 0.627089 8.59767e-12 Force max component initial, final = 0.479847 6.92158e-12 Final line search alpha, max atom move = 1 6.92158e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75905 | 0.75905 | 0.75905 | 0.0 | 79.84 Neigh | 0.058099 | 0.058099 | 0.058099 | 0.0 | 6.11 Comm | 0.01922 | 0.01922 | 0.01922 | 0.0 | 2.02 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.03 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.10 Other | | 0.1131 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 550893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550893 -343.67053 -343.67053 -143.33359 102.74734 -21.036771 -511.71134 -343.67053 0 550900 -343.6723 -343.6723 -142.26596 -93.752698 -223.41455 -109.63063 -343.6723 0 551000 -343.67283 -343.67283 -0.31218667 -2.3758281 0.64540684 0.79386126 -343.67283 0 551100 -343.67285 -343.67285 0.569455 1.7386887 -0.76966243 0.73933873 -343.67285 0 551200 -343.67285 -343.67285 -0.0082438168 0.052808589 -0.00041811841 -0.077121921 -343.67285 0 551300 -343.67285 -343.67285 -0.00010402475 0.00026853639 -0.00032415482 -0.00025645581 -343.67285 0 551400 -343.67285 -343.67285 -8.2729429e-07 -1.7897062e-06 -2.816627e-06 2.1244503e-06 -343.67285 0 551500 -343.67285 -343.67285 -3.975242e-09 -5.5270674e-08 -1.2077281e-07 1.6411776e-07 -343.67285 0 551600 -343.67285 -343.67285 -1.598536e-09 5.2785663e-10 -1.3281384e-09 -3.9953261e-09 -343.67285 0 551646 -343.67285 -343.67285 3.6026642e-10 1.3359955e-09 9.4882231e-11 -3.5007847e-10 -343.67285 0 Loop time of 0.575631 on 1 procs for 753 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.670526892 -343.672853083 -343.672853083 Force two-norm initial, final = 0.670927 3.98171e-12 Force max component initial, final = 0.634015 1.65477e-12 Final line search alpha, max atom move = 1 1.65477e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44552 | 0.44552 | 0.44552 | 0.0 | 77.40 Neigh | 0.033132 | 0.033132 | 0.033132 | 0.0 | 5.76 Comm | 0.03286 | 0.03286 | 0.03286 | 0.0 | 5.71 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.05 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.13 Other | | 0.06309 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 551646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551646 -343.72052 -343.72052 -191.3759 111.2613 -155.71508 -529.67391 -343.72052 0 551700 -343.72306 -343.72306 10.5785 33.297773 23.257472 -24.819746 -343.72306 0 551800 -343.72313 -343.72313 -0.95459265 0.4896796 4.8874172 -8.2408747 -343.72313 0 551900 -343.72313 -343.72313 0.50970025 0.6228573 1.1999436 -0.29370013 -343.72313 0 552000 -343.72314 -343.72314 -1.4543252 -1.6325928 -1.5039549 -1.2264278 -343.72314 0 552100 -343.72314 -343.72314 0.11585008 -0.17144264 0.12078637 0.39820652 -343.72314 0 552200 -343.72314 -343.72314 0.12793076 0.21968813 0.064712369 0.099391786 -343.72314 0 552300 -343.72314 -343.72314 0.04528529 0.010380823 0.030290098 0.095184951 -343.72314 0 552400 -343.72314 -343.72314 -0.00090552928 0.013609342 -0.00013363576 -0.016192294 -343.72314 0 552436 -343.72314 -343.72314 -0.010142239 -0.011907819 0.0040703629 -0.02258926 -343.72314 0 Loop time of 0.698287 on 1 procs for 790 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.720524718 -343.723135164 -343.723135164 Force two-norm initial, final = 0.720944 3.22374e-05 Force max component initial, final = 0.656187 2.79866e-05 Final line search alpha, max atom move = 1 2.79866e-05 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55519 | 0.55519 | 0.55519 | 0.0 | 79.51 Neigh | 0.039088 | 0.039088 | 0.039088 | 0.0 | 5.60 Comm | 0.01628 | 0.01628 | 0.01628 | 0.0 | 2.33 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.04 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.10 Other | | 0.08676 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 552436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552436 -343.75118 -343.75118 -109.62496 299.9485 -208.72957 -420.0938 -343.75118 0 552500 -343.75302 -343.75302 16.829128 25.977866 18.984423 5.5250954 -343.75302 0 552600 -343.75307 -343.75307 9.7676035 10.395824 2.074798 16.832188 -343.75307 0 552700 -343.75307 -343.75307 0.19236754 0.16197237 0.15929214 0.25583811 -343.75307 0 552800 -343.75307 -343.75307 0.18609162 0.015548005 0.59308958 -0.05036273 -343.75307 0 552900 -343.75307 -343.75307 -0.054930068 -0.060815612 -0.029254056 -0.074720537 -343.75307 0 552968 -343.75307 -343.75307 0.00099004603 -0.0035632305 0.0014864324 0.0050469361 -343.75307 0 Loop time of 0.341195 on 1 procs for 532 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.751175149 -343.753071641 -343.753071641 Force two-norm initial, final = 0.704581 8.28959e-06 Force max component initial, final = 0.520334 6.25194e-06 Final line search alpha, max atom move = 1 6.25194e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21821 | 0.21821 | 0.21821 | 0.0 | 63.96 Neigh | 0.044343 | 0.044343 | 0.044343 | 0.0 | 13.00 Comm | 0.011709 | 0.011709 | 0.011709 | 0.0 | 3.43 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.14 Other | | 0.06634 | | | 19.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552968 -343.75848 -343.75848 -3.9787135 446.91488 -197.5438 -261.30722 -343.75848 0 553000 -343.75939 -343.75939 13.088224 14.42036 47.673645 -22.829334 -343.75939 0 553100 -343.75945 -343.75945 0.11676479 0.61104078 0.85116937 -1.1119158 -343.75945 0 553200 -343.75946 -343.75946 0.11397943 0.16271445 0.35904347 -0.17981964 -343.75946 0 553300 -343.75946 -343.75946 -1.0682044 -1.2051742 -2.0846678 0.085228675 -343.75946 0 553400 -343.75946 -343.75946 -0.020084952 -0.019224362 -0.025057567 -0.015972927 -343.75946 0 553423 -343.75946 -343.75946 0.00030303091 0.0029299351 -0.00040753843 -0.0016133039 -343.75946 0 Loop time of 0.32603 on 1 procs for 455 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.758480921 -343.759456336 -343.759456336 Force two-norm initial, final = 0.692169 1.08454e-05 Force max component initial, final = 0.553483 3.6264e-06 Final line search alpha, max atom move = 1 3.6264e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26033 | 0.26033 | 0.26033 | 0.0 | 79.85 Neigh | 0.01647 | 0.01647 | 0.01647 | 0.0 | 5.05 Comm | 0.024475 | 0.024475 | 0.024475 | 0.0 | 7.51 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.04 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.12 Other | | 0.02424 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 553423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553423 -343.74692 -343.74692 50.261287 367.07677 -148.58461 -67.708304 -343.74692 0 553500 -343.74719 -343.74719 -0.68565336 -1.7794258 -1.8763069 1.5987727 -343.74719 0 553600 -343.74719 -343.74719 -0.13908511 -0.12207238 -0.45216153 0.15697858 -343.74719 0 553700 -343.74719 -343.74719 -0.083264351 -0.095195911 -0.080506095 -0.074091046 -343.74719 0 553800 -343.74719 -343.74719 -0.0019660511 -0.014871142 0.014520005 -0.0055470163 -343.74719 0 553832 -343.74719 -343.74719 -0.013692635 -0.0028665177 -0.027710237 -0.010501151 -343.74719 0 Loop time of 0.239238 on 1 procs for 409 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.746917519 -343.747194925 -343.747194925 Force two-norm initial, final = 0.499029 3.80806e-05 Force max component initial, final = 0.454593 3.4328e-05 Final line search alpha, max atom move = 1 3.4328e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15745 | 0.15745 | 0.15745 | 0.0 | 65.81 Neigh | 0.012998 | 0.012998 | 0.012998 | 0.0 | 5.43 Comm | 0.008333 | 0.008333 | 0.008333 | 0.0 | 3.48 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.05 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.15 Other | | 0.05999 | | | 25.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 52 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 : 553832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553832 -343.72878 -343.72878 76.356308 180.29878 -110.76555 159.53569 -343.72878 0 553900 -343.72944 -343.72944 2.4502836 8.4526091 -0.28639076 -0.81536771 -343.72944 0 554000 -343.72945 -343.72945 -0.42470337 -0.13867555 -0.43219074 -0.70324383 -343.72945 0 554100 -343.72946 -343.72946 0.76584417 1.8064611 -0.17281201 0.66388347 -343.72946 0 554200 -343.72946 -343.72946 -0.17234687 0.56096 -0.7864239 -0.2915767 -343.72946 0 554300 -343.72946 -343.72946 0.069960552 0.046335003 0.15348331 0.010063341 -343.72946 0 554400 -343.72946 -343.72946 0.031416449 0.019732354 0.054249597 0.020267397 -343.72946 0 554500 -343.72946 -343.72946 0.014997356 0.008838202 0.021671088 0.014482778 -343.72946 0 554600 -343.72946 -343.72946 -0.00014812109 -0.00093879473 -0.00060167764 0.0010961091 -343.72946 0 554700 -343.72946 -343.72946 3.6469931e-05 3.9953519e-05 3.6614534e-05 3.2841739e-05 -343.72946 0 554800 -343.72946 -343.72946 -6.5599845e-08 -6.5347114e-08 -6.2179846e-08 -6.9272574e-08 -343.72946 0 554900 -343.72946 -343.72946 -1.0508819e-08 1.1336647e-08 4.0476469e-09 -4.6910751e-08 -343.72946 0 555000 -343.72946 -343.72946 -3.7647454e-09 -5.6025543e-09 -2.4820872e-09 -3.2095946e-09 -343.72946 0 555100 -343.72946 -343.72946 1.8090746e-10 -8.2273243e-09 1.7495821e-09 7.0204645e-09 -343.72946 0 555118 -343.72946 -343.72946 -1.7856427e-10 4.9334811e-10 -1.2942148e-09 2.6517384e-10 -343.72946 0 Loop time of 1.08724 on 1 procs for 1286 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.728778046 -343.729456121 -343.729456121 Force two-norm initial, final = 0.340516 2.04507e-12 Force max component initial, final = 0.223295 1.60325e-12 Final line search alpha, max atom move = 1 1.60325e-12 Iterations, force evaluations = 1286 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81268 | 0.81268 | 0.81268 | 0.0 | 74.75 Neigh | 0.032063 | 0.032063 | 0.032063 | 0.0 | 2.95 Comm | 0.068386 | 0.068386 | 0.068386 | 0.0 | 6.29 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.04 Modify | 0.0012982 | 0.0012982 | 0.0012982 | 0.0 | 0.12 Other | | 0.1724 | | | 15.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 555118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555118 -343.70778 -343.70778 41.267881 -81.180959 -98.027004 303.01161 -343.70778 0 555200 -343.70888 -343.70888 6.2553396 7.8044839 6.7034512 4.2580837 -343.70888 0 555300 -343.70889 -343.70889 -4.7161038 -3.5477503 -0.41159473 -10.188966 -343.70889 0 555400 -343.70889 -343.70889 -1.4440413 -2.2206957 -0.24900294 -1.8624253 -343.70889 0 555500 -343.70889 -343.70889 0.0067056721 -0.00053603038 0.027545413 -0.0068923658 -343.70889 0 555600 -343.70889 -343.70889 -7.071022e-05 -0.00016329957 -0.00013654712 8.7716035e-05 -343.70889 0 555700 -343.70889 -343.70889 -6.9527644e-06 3.5190279e-05 -1.2857939e-05 -4.3190633e-05 -343.70889 0 Loop time of 0.581316 on 1 procs for 582 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.707784322 -343.708891766 -343.708891766 Force two-norm initial, final = 0.424771 7.10959e-08 Force max component initial, final = 0.375305 5.34867e-08 Final line search alpha, max atom move = 1 5.34867e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38007 | 0.38007 | 0.38007 | 0.0 | 65.38 Neigh | 0.086996 | 0.086996 | 0.086996 | 0.0 | 14.97 Comm | 0.024135 | 0.024135 | 0.024135 | 0.0 | 4.15 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.03 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.09 Other | | 0.08938 | | | 15.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 555700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555700 -343.66973 -343.66973 -34.305469 -351.84497 -108.51529 357.44386 -343.66973 0 555800 -343.67107 -343.67107 -8.4368502 2.6281492 -11.727569 -16.211131 -343.67107 0 555900 -343.67108 -343.67108 -0.81615409 -0.75714652 -0.92931151 -0.76200423 -343.67108 0 556000 -343.67108 -343.67108 -0.44391944 -0.38791258 -0.61804957 -0.32579616 -343.67108 0 556100 -343.67108 -343.67108 0.24024081 0.17570379 0.17016797 0.37485066 -343.67108 0 556200 -343.67108 -343.67108 0.03393792 0.17956267 0.034303659 -0.11205256 -343.67108 0 556300 -343.67108 -343.67108 0.047065224 0.14830759 -0.10741464 0.10030272 -343.67108 0 556400 -343.67108 -343.67108 0.024229289 0.046418359 -0.028366294 0.054635803 -343.67108 0 556500 -343.67108 -343.67108 -0.0010308233 0.0015813976 -0.0065451904 0.0018713228 -343.67108 0 556600 -343.67108 -343.67108 -0.00046403363 -0.00022488891 -0.0051197527 0.0039525407 -343.67108 0 556700 -343.67108 -343.67108 -0.0025617781 -0.0042439135 -0.0013257753 -0.0021156456 -343.67108 0 556800 -343.67108 -343.67108 0.0010034761 0.0011689671 0.0006133749 0.0012280862 -343.67108 0 556900 -343.67108 -343.67108 -4.2191577e-10 5.8113139e-09 7.0522993e-10 -7.7822912e-09 -343.67108 0 556961 -343.67108 -343.67108 1.4772027e-09 2.6272834e-09 1.2907776e-09 5.1354712e-10 -343.67108 0 Loop time of 1.6295 on 1 procs for 1261 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.669726613 -343.671076157 -343.671076157 Force two-norm initial, final = 0.650513 5.99217e-12 Force max component initial, final = 0.442744 3.25533e-12 Final line search alpha, max atom move = 1 3.25533e-12 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2154 | 1.2154 | 1.2154 | 0.0 | 74.59 Neigh | 0.054225 | 0.054225 | 0.054225 | 0.0 | 3.33 Comm | 0.1587 | 0.1587 | 0.1587 | 0.0 | 9.74 Output | 0.016059 | 0.016059 | 0.016059 | 0.0 | 0.99 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.08 Other | | 0.1838 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 70 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 : 556961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556961 -343.60282 -343.60282 -10.837777 -415.67585 -101.4208 484.58332 -343.60282 0 557000 -343.60491 -343.60491 6.0609961 6.2603003 5.518848 6.40384 -343.60491 0 557100 -343.60502 -343.60502 -27.042493 -21.90399 -33.622855 -25.600633 -343.60502 0 557200 -343.60502 -343.60502 0.71673548 0.79027714 0.46880433 0.89112497 -343.60502 0 557300 -343.60502 -343.60502 0.2016426 0.11997297 0.46038843 0.024566397 -343.60502 0 557400 -343.60502 -343.60502 -0.15434449 -0.10938701 -0.085628348 -0.26801812 -343.60502 0 557500 -343.60502 -343.60502 -0.17451316 -0.23130498 -0.37181729 0.0795828 -343.60502 0 557600 -343.60502 -343.60502 -0.21844991 -0.041830653 -0.17937101 -0.43414806 -343.60502 0 557700 -343.60502 -343.60502 0.0080095666 0.0085386393 -0.0012447169 0.016734777 -343.60502 0 557800 -343.60502 -343.60502 0.00061760174 0.00062774853 0.0013887357 -0.00016367903 -343.60502 0 557892 -343.60502 -343.60502 2.0758769e-07 -9.4069102e-08 -1.8111419e-06 2.5279741e-06 -343.60502 0 Loop time of 1.10015 on 1 procs for 931 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.602823212 -343.605023886 -343.605023886 Force two-norm initial, final = 0.820824 5.29593e-09 Force max component initial, final = 0.600191 3.12984e-09 Final line search alpha, max atom move = 1 3.12984e-09 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80318 | 0.80318 | 0.80318 | 0.0 | 73.01 Neigh | 0.058501 | 0.058501 | 0.058501 | 0.0 | 5.32 Comm | 0.018654 | 0.018654 | 0.018654 | 0.0 | 1.70 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.09 Other | | 0.2186 | | | 19.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 557892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557892 -343.513 -343.513 37.121941 -376.9586 -107.49004 595.81446 -343.513 0 557900 -343.51533 -343.51533 -59.942283 -58.480609 -48.367898 -72.978341 -343.51533 0 558000 -343.51588 -343.51588 -14.214201 -15.089777 -30.657354 3.1045281 -343.51588 0 558100 -343.5159 -343.5159 -3.5624606 -3.1109214 0.047375457 -7.623836 -343.5159 0 558200 -343.51591 -343.51591 0.10962665 -0.2821225 0.33824296 0.27275948 -343.51591 0 558300 -343.51591 -343.51591 -0.049578266 0.13654493 -0.21726186 -0.06801787 -343.51591 0 558311 -343.51591 -343.51591 0.09819738 -0.02824718 0.12918921 0.19365011 -343.51591 0 Loop time of 0.61592 on 1 procs for 419 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.513003876 -343.515905571 -343.515905571 Force two-norm initial, final = 0.907636 0.000299107 Force max component initial, final = 0.73793 0.000239751 Final line search alpha, max atom move = 1 0.000239751 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34011 | 0.34011 | 0.34011 | 0.0 | 55.22 Neigh | 0.090294 | 0.090294 | 0.090294 | 0.0 | 14.66 Comm | 0.026733 | 0.026733 | 0.026733 | 0.0 | 4.34 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.07 Other | | 0.1582 | | | 25.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558311 -343.46795 -343.46795 -26.029231 -5.4726883 -327.02916 254.41416 -343.46795 0 558400 -343.46849 -343.46849 -10.037148 -8.0014238 -4.2750241 -17.834996 -343.46849 0 558500 -343.4685 -343.4685 -1.4305386 -1.8557708 -0.51988908 -1.9159558 -343.4685 0 558600 -343.4685 -343.4685 -0.080803763 -0.027896355 -0.14020034 -0.074314594 -343.4685 0 558700 -343.4685 -343.4685 0.0064691686 -0.041526255 0.04864619 0.012287571 -343.4685 0 558800 -343.4685 -343.4685 0.00010553537 7.3544946e-05 4.8625283e-05 0.00019443589 -343.4685 0 558900 -343.4685 -343.4685 9.3132075e-06 1.0607985e-06 6.1481379e-06 2.0730686e-05 -343.4685 0 559000 -343.4685 -343.4685 4.6614523e-09 1.9106577e-08 2.8433431e-10 -5.406554e-09 -343.4685 0 559078 -343.4685 -343.4685 -1.1987346e-08 -1.3043941e-08 -9.730427e-09 -1.3187669e-08 -343.4685 0 Loop time of 0.776243 on 1 procs for 767 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.46794699 -343.468496391 -343.468496391 Force two-norm initial, final = 0.520109 2.85618e-11 Force max component initial, final = 0.405042 1.63301e-11 Final line search alpha, max atom move = 1 1.63301e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63402 | 0.63402 | 0.63402 | 0.0 | 81.68 Neigh | 0.027199 | 0.027199 | 0.027199 | 0.0 | 3.50 Comm | 0.030605 | 0.030605 | 0.030605 | 0.0 | 3.94 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.03 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.09 Other | | 0.08349 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 559078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559078 -343.35985 -343.35985 -19.750736 -501.74222 -154.05939 596.5494 -343.35985 0 559100 -343.36242 -343.36242 -14.935607 -8.0971802 -9.4815379 -27.228103 -343.36242 0 559200 -343.36268 -343.36268 -1.1154017 -7.8347496 -1.3434343 5.8319788 -343.36268 0 559300 -343.36269 -343.36269 -0.83130678 -2.3306022 0.15068412 -0.31400226 -343.36269 0 559400 -343.36269 -343.36269 0.051509647 0.034624343 0.017605976 0.10229862 -343.36269 0 559500 -343.36269 -343.36269 0.12218207 0.32109491 -0.043910294 0.089361603 -343.36269 0 559600 -343.36269 -343.36269 0.087360458 0.22622607 -0.051624968 0.08748027 -343.36269 0 559700 -343.36269 -343.36269 0.08319825 0.048055311 0.14831982 0.053219622 -343.36269 0 559800 -343.36269 -343.36269 0.051632388 -0.04513945 0.15295766 0.047078952 -343.36269 0 559900 -343.36269 -343.36269 0.0012096412 0.0023167715 0.0030325367 -0.0017203845 -343.36269 0 560000 -343.36269 -343.36269 0.024792093 0.02714784 0.026254012 0.020974425 -343.36269 0 560100 -343.36269 -343.36269 0.0017033977 0.00012356438 0.0019962164 0.0029904122 -343.36269 0 560179 -343.36269 -343.36269 -1.3464216e-06 0.00010441089 -0.00011887816 1.0428e-05 -343.36269 0 Loop time of 0.986729 on 1 procs for 1101 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.359846933 -343.362694013 -343.362694013 Force two-norm initial, final = 1.00478 2.26589e-07 Force max component initial, final = 0.738838 1.47227e-07 Final line search alpha, max atom move = 1 1.47227e-07 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81757 | 0.81757 | 0.81757 | 0.0 | 82.86 Neigh | 0.070601 | 0.070601 | 0.070601 | 0.0 | 7.16 Comm | 0.033431 | 0.033431 | 0.033431 | 0.0 | 3.39 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.03 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.11 Other | | 0.06374 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560179 -343.26088 -343.26088 -1.964936 -451.91747 -143.9233 589.94596 -343.26088 0 560200 -343.26326 -343.26326 -183.22465 -214.12392 -123.4881 -212.06193 -343.26326 0 560300 -343.26349 -343.26349 14.032211 16.082901 17.908581 8.1051517 -343.26349 0 560400 -343.2635 -343.2635 1.1366588 -0.7214289 2.727753 1.4036524 -343.2635 0 560500 -343.2635 -343.2635 -0.74237457 -1.0759326 -0.55336292 -0.59782818 -343.2635 0 560600 -343.2635 -343.2635 0.0011121312 -0.0028505667 0.0026228385 0.003564122 -343.2635 0 560700 -343.2635 -343.2635 7.9151688e-05 0.00042798452 0.00083565186 -0.0010261813 -343.2635 0 560738 -343.2635 -343.2635 6.0523564e-05 0.00010085918 5.9359593e-05 2.1351916e-05 -343.2635 0 Loop time of 0.300276 on 1 procs for 559 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.260876236 -343.263497811 -343.263497811 Force two-norm initial, final = 0.957858 1.55853e-07 Force max component initial, final = 0.730662 1.24969e-07 Final line search alpha, max atom move = 1 1.24969e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22021 | 0.22021 | 0.22021 | 0.0 | 73.34 Neigh | 0.030071 | 0.030071 | 0.030071 | 0.0 | 10.01 Comm | 0.013499 | 0.013499 | 0.013499 | 0.0 | 4.50 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.07 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.18 Other | | 0.03573 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560738 -343.17336 -343.17336 45.522673 -351.32879 -96.688731 584.58554 -343.17336 0 560800 -343.17578 -343.17578 7.9017427 5.9734097 11.291697 6.440121 -343.17578 0 560900 -343.17584 -343.17584 -0.50341961 -0.56081599 -0.60762818 -0.34181466 -343.17584 0 561000 -343.17584 -343.17584 -1.5849213 0.30730622 0.98979791 -6.0518681 -343.17584 0 561100 -343.17584 -343.17584 -0.11063886 -0.32567399 -0.054921623 0.048679047 -343.17584 0 561200 -343.17584 -343.17584 -0.010839977 0.038673707 -0.043214887 -0.027978752 -343.17584 0 561300 -343.17584 -343.17584 -0.02882211 -0.0032806589 -0.030531077 -0.052654594 -343.17584 0 561332 -343.17584 -343.17584 -0.0018408378 -0.0050472583 -0.0039427968 0.0034675418 -343.17584 0 Loop time of 0.353297 on 1 procs for 594 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.173361813 -343.175840153 -343.175840153 Force two-norm initial, final = 0.874859 1.56533e-05 Force max component initial, final = 0.724043 6.2537e-06 Final line search alpha, max atom move = 1 6.2537e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27244 | 0.27244 | 0.27244 | 0.0 | 77.11 Neigh | 0.025823 | 0.025823 | 0.025823 | 0.0 | 7.31 Comm | 0.014925 | 0.014925 | 0.014925 | 0.0 | 4.22 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.06 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.17 Other | | 0.0393 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 561332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561332 -343.10013 -343.10013 75.958035 -256.10116 -59.634794 543.61006 -343.10013 0 561400 -343.10221 -343.10221 -2.8866617 -24.494529 24.748112 -8.9135683 -343.10221 0 561500 -343.10225 -343.10225 -3.0769421 0.13558859 -1.2148681 -8.1515468 -343.10225 0 561600 -343.10225 -343.10225 -0.2508444 -1.9017041 1.0174134 0.13175757 -343.10225 0 561700 -343.10225 -343.10225 -0.0079229038 -0.0031946233 -0.12260426 0.10203018 -343.10225 0 561800 -343.10225 -343.10225 0.055415754 0.12820792 0.027293921 0.010745421 -343.10225 0 561827 -343.10225 -343.10225 -0.031886151 -0.0048303124 0.022529086 -0.11335723 -343.10225 0 Loop time of 0.303263 on 1 procs for 495 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.100130202 -343.102252491 -343.102252491 Force two-norm initial, final = 0.769192 0.00016473 Force max component initial, final = 0.673345 0.000140384 Final line search alpha, max atom move = 1 0.000140384 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22342 | 0.22342 | 0.22342 | 0.0 | 73.67 Neigh | 0.035284 | 0.035284 | 0.035284 | 0.0 | 11.63 Comm | 0.011798 | 0.011798 | 0.011798 | 0.0 | 3.89 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.05 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.17 Other | | 0.03211 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 561827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561827 -343.04378 -343.04378 83.358499 -173.32566 -40.624717 464.02587 -343.04378 0 561900 -343.04529 -343.04529 -7.7622216 -1.9411226 -11.482359 -9.8631828 -343.04529 0 562000 -343.04533 -343.04533 -1.4175093 -2.4697779 -0.32365538 -1.4590947 -343.04533 0 562100 -343.04534 -343.04534 0.098188555 -0.82207196 1.5673891 -0.45075144 -343.04534 0 562200 -343.04534 -343.04534 -0.30764128 -0.72175664 -0.14108995 -0.060077252 -343.04534 0 562300 -343.04534 -343.04534 -0.00021972243 -0.00068128382 -0.00051568402 0.00053780055 -343.04534 0 562400 -343.04534 -343.04534 -3.325743e-05 -9.5150305e-06 -2.1690827e-05 -6.8566431e-05 -343.04534 0 562417 -343.04534 -343.04534 -6.2044699e-05 -3.3327701e-05 -0.00017969614 2.6889738e-05 -343.04534 0 Loop time of 0.432302 on 1 procs for 590 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.043784367 -343.045335918 -343.045335918 Force two-norm initial, final = 0.634377 3.18855e-07 Force max component initial, final = 0.574831 2.22628e-07 Final line search alpha, max atom move = 1 2.22628e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34327 | 0.34327 | 0.34327 | 0.0 | 79.41 Neigh | 0.024029 | 0.024029 | 0.024029 | 0.0 | 5.56 Comm | 0.012332 | 0.012332 | 0.012332 | 0.0 | 2.85 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.04 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.12 Other | | 0.05199 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562417 -343.00538 -343.00538 66.480053 -109.85038 -31.502397 340.79294 -343.00538 0 562500 -343.00624 -343.00624 -3.0896257 2.4936582 -11.561095 -0.20143988 -343.00624 0 562600 -343.00625 -343.00625 -3.5598896 1.4797377 -8.036417 -4.1229896 -343.00625 0 562700 -343.00625 -343.00625 2.9106294 3.8140064 1.2738917 3.6439902 -343.00625 0 562800 -343.00625 -343.00625 0.031377201 0.13545581 0.00085889661 -0.042183102 -343.00625 0 562862 -343.00625 -343.00625 0.0064806257 0.01018829 0.0032619179 0.0059916697 -343.00625 0 Loop time of 0.48226 on 1 procs for 445 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.005377277 -343.006253849 -343.006253849 Force two-norm initial, final = 0.459822 1.57619e-05 Force max component initial, final = 0.42222 1.26248e-05 Final line search alpha, max atom move = 1 1.26248e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34978 | 0.34978 | 0.34978 | 0.0 | 72.53 Neigh | 0.051879 | 0.051879 | 0.051879 | 0.0 | 10.76 Comm | 0.03657 | 0.03657 | 0.03657 | 0.0 | 7.58 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.11 Other | | 0.04337 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 562862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562862 -342.98404 -342.98404 32.181421 -67.373534 -23.700532 187.61833 -342.98404 0 562900 -342.98432 -342.98432 1.7829882 -9.1604313 -6.6376078 21.147004 -342.98432 0 563000 -342.98434 -342.98434 -0.70872191 -0.15190987 -1.0660434 -0.90821241 -342.98434 0 563100 -342.98434 -342.98434 -0.036388996 0.052374246 -0.053781419 -0.10775982 -342.98434 0 563200 -342.98434 -342.98434 0.22901408 0.41795095 -0.085773409 0.3548647 -342.98434 0 563300 -342.98434 -342.98434 0.065865111 0.043253482 0.020812724 0.13352913 -342.98434 0 563400 -342.98434 -342.98434 -0.021953359 -0.032755352 -0.020703859 -0.012400867 -342.98434 0 563500 -342.98434 -342.98434 0.00058688103 0.0010468154 0.00058635334 0.0001274743 -342.98434 0 563600 -342.98434 -342.98434 -4.7040639e-06 1.589823e-05 -3.369559e-05 3.6851687e-06 -342.98434 0 563700 -342.98434 -342.98434 1.0441703e-07 1.4344056e-07 2.3243286e-09 1.6748619e-07 -342.98434 0 563800 -342.98434 -342.98434 -1.4226183e-08 -2.0483671e-08 -1.2371429e-08 -9.8234502e-09 -342.98434 0 563900 -342.98434 -342.98434 -7.1076296e-10 1.1277318e-09 -8.8500147e-10 -2.3750192e-09 -342.98434 0 563927 -342.98434 -342.98434 3.1313631e-09 2.0725301e-09 5.3521091e-09 1.96945e-09 -342.98434 0 Loop time of 1.69483 on 1 procs for 1065 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.984042674 -342.984341895 -342.984341895 Force two-norm initial, final = 0.257531 7.66064e-12 Force max component initial, final = 0.232468 6.63184e-12 Final line search alpha, max atom move = 1 6.63184e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4261 | 1.4261 | 1.4261 | 0.0 | 84.14 Neigh | 0.016649 | 0.016649 | 0.016649 | 0.0 | 0.98 Comm | 0.025775 | 0.025775 | 0.025775 | 0.0 | 1.52 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.02 Modify | 0.001231 | 0.001231 | 0.001231 | 0.0 | 0.07 Other | | 0.2247 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 563927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563927 -342.97856 -342.97856 6.2540306 -19.91994 -7.9536228 46.635654 -342.97856 0 564000 -342.97861 -342.97861 -0.32875234 -0.65309824 -0.46981985 0.13666106 -342.97861 0 564100 -342.97861 -342.97861 -2.5121845 -4.034708 -0.38397215 -3.1178732 -342.97861 0 564200 -342.97861 -342.97861 0.0519222 0.043907935 0.054581904 0.057276762 -342.97861 0 564300 -342.97861 -342.97861 -3.0642989e-07 9.0965258e-06 5.183794e-06 -1.519961e-05 -342.97861 0 564330 -342.97861 -342.97861 -6.9530489e-05 -0.00013617019 2.4262697e-05 -9.6683976e-05 -342.97861 0 Loop time of 0.578635 on 1 procs for 403 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.978559199 -342.978610249 -342.978610249 Force two-norm initial, final = 0.069276 2.11043e-07 Force max component initial, final = 0.0577864 1.68733e-07 Final line search alpha, max atom move = 1 1.68733e-07 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49361 | 0.49361 | 0.49361 | 0.0 | 85.31 Neigh | 0.0074561 | 0.0074561 | 0.0074561 | 0.0 | 1.29 Comm | 0.047622 | 0.047622 | 0.047622 | 0.0 | 8.23 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.08 Other | | 0.02932 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 564330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564330 -342.98872 -342.98872 -11.281673 34.301433 13.666597 -81.813048 -342.98872 0 564400 -342.9888 -342.9888 -0.42028418 -0.70411053 -0.66651211 0.10977009 -342.9888 0 564500 -342.9888 -342.9888 1.4805771 1.6732479 1.0402827 1.7282007 -342.9888 0 564600 -342.9888 -342.9888 -0.27314381 -0.32649146 -0.017140124 -0.47579984 -342.9888 0 564700 -342.9888 -342.9888 -0.14181553 -0.025372467 -0.2101526 -0.18992151 -342.9888 0 564800 -342.9888 -342.9888 -0.00012230771 -5.7993839e-05 -0.00014738578 -0.0001615435 -342.9888 0 564900 -342.9888 -342.9888 -1.3730642e-05 -2.2259263e-05 -5.9543277e-06 -1.2978336e-05 -342.9888 0 565000 -342.9888 -342.9888 -1.1410741e-08 -2.4945366e-09 -9.3074439e-09 -2.2430243e-08 -342.9888 0 565009 -342.9888 -342.9888 4.6308651e-09 -1.9981774e-08 1.996698e-08 1.3907389e-08 -342.9888 0 Loop time of 1.10659 on 1 procs for 679 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.98871553 -342.988801505 -342.988801505 Force two-norm initial, final = 0.116577 4.19371e-11 Force max component initial, final = 0.101376 2.47587e-11 Final line search alpha, max atom move = 1 2.47587e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99764 | 0.99764 | 0.99764 | 0.0 | 90.15 Neigh | 0.0045955 | 0.0045955 | 0.0045955 | 0.0 | 0.42 Comm | 0.028317 | 0.028317 | 0.028317 | 0.0 | 2.56 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.06 Other | | 0.07515 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 565009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565009 -343.01497 -343.01497 -37.209531 79.356912 28.486353 -219.47186 -343.01497 0 565100 -343.01537 -343.01537 4.0169146 7.9446011 -4.9530076 9.0591502 -343.01537 0 565200 -343.01538 -343.01538 0.29671725 0.6601792 -0.15753194 0.3875045 -343.01538 0 565300 -343.01538 -343.01538 -0.029942875 -0.2489732 0.045717714 0.11342686 -343.01538 0 565400 -343.01538 -343.01538 -0.0038218874 -0.034302788 -0.0034892467 0.026326373 -343.01538 0 565500 -343.01538 -343.01538 0.014306183 0.012435157 0.015886285 0.014597107 -343.01538 0 565600 -343.01538 -343.01538 -0.0022079261 0.0025371819 -0.0052314231 -0.003929537 -343.01538 0 565700 -343.01538 -343.01538 -3.5217166e-05 -9.8880731e-05 -0.00010697321 0.00010020244 -343.01538 0 565800 -343.01538 -343.01538 8.1396555e-08 3.4031045e-07 -1.5723614e-07 6.1115356e-08 -343.01538 0 565874 -343.01538 -343.01538 -2.0390181e-09 2.9736599e-10 -5.0987408e-10 -5.9045461e-09 -343.01538 0 Loop time of 0.965822 on 1 procs for 865 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.014968526 -343.015380378 -343.015380378 Force two-norm initial, final = 0.300976 7.75502e-12 Force max component initial, final = 0.271946 7.31672e-12 Final line search alpha, max atom move = 1 7.31672e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70375 | 0.70375 | 0.70375 | 0.0 | 72.87 Neigh | 0.021106 | 0.021106 | 0.021106 | 0.0 | 2.19 Comm | 0.026783 | 0.026783 | 0.026783 | 0.0 | 2.77 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.10 Other | | 0.213 | | | 22.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 565874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565874 -343.05843 -343.05843 -66.421275 122.21122 37.10696 -358.582 -343.05843 0 565900 -343.05936 -343.05936 -14.002859 -8.1759499 -17.20607 -16.626557 -343.05936 0 566000 -343.05945 -343.05945 -4.1604312 -6.4322182 -1.9920659 -4.0570095 -343.05945 0 566100 -343.05945 -343.05945 0.01584241 -0.076233448 -0.42052938 0.54429005 -343.05945 0 566200 -343.05945 -343.05945 -0.042778639 -0.027017203 -0.074171839 -0.027146876 -343.05945 0 566300 -343.05945 -343.05945 -0.0038561398 -0.0062081936 -0.00357235 -0.0017878758 -343.05945 0 566400 -343.05945 -343.05945 -6.3458805e-05 -0.00045719994 0.00079858481 -0.00053176128 -343.05945 0 566500 -343.05945 -343.05945 -9.5940234e-08 -2.737386e-07 -2.217243e-07 2.076422e-07 -343.05945 0 566600 -343.05945 -343.05945 -1.2129511e-08 2.0449232e-08 -2.2138886e-08 -3.4698877e-08 -343.05945 0 566617 -343.05945 -343.05945 -1.37799e-07 -1.9442146e-07 -2.3826721e-07 1.9291674e-08 -343.05945 0 Loop time of 1.09094 on 1 procs for 743 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.058430536 -343.059453229 -343.059453229 Force two-norm initial, final = 0.486336 3.8278e-10 Force max component initial, final = 0.444291 2.9519e-10 Final line search alpha, max atom move = 1 2.9519e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7967 | 0.7967 | 0.7967 | 0.0 | 73.03 Neigh | 0.08921 | 0.08921 | 0.08921 | 0.0 | 8.18 Comm | 0.02136 | 0.02136 | 0.02136 | 0.0 | 1.96 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.02 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.10 Other | | 0.1823 | | | 16.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 566617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566617 -343.11959 -343.11959 -75.331939 186.51045 48.802852 -461.30912 -343.11959 0 566700 -343.12121 -343.12121 -10.519146 -26.137585 9.7431501 -15.163004 -343.12121 0 566800 -343.12124 -343.12124 -6.9548059 -8.372913 -7.2720415 -5.2194631 -343.12124 0 566900 -343.12125 -343.12125 -0.1554559 -0.1657635 -0.10983634 -0.19076787 -343.12125 0 567000 -343.12125 -343.12125 0.026279639 -0.21896629 0.1995715 0.098233704 -343.12125 0 567100 -343.12125 -343.12125 0.00089346228 0.00018218075 0.0087381072 -0.0062399012 -343.12125 0 567200 -343.12125 -343.12125 0.0016249601 0.0033178925 0.00073356234 0.00082342558 -343.12125 0 567300 -343.12125 -343.12125 2.1427443e-06 -1.0133818e-05 1.6671838e-06 1.4894867e-05 -343.12125 0 567400 -343.12125 -343.12125 2.5237068e-07 2.776473e-07 2.6228389e-07 2.1718084e-07 -343.12125 0 567453 -343.12125 -343.12125 -3.9484917e-09 -2.0476894e-08 8.3820273e-09 2.4939128e-10 -343.12125 0 Loop time of 1.25828 on 1 procs for 836 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.119590267 -343.121248378 -343.121248378 Force two-norm initial, final = 0.637472 2.77493e-11 Force max component initial, final = 0.571514 2.53617e-11 Final line search alpha, max atom move = 1 2.53617e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0289 | 1.0289 | 1.0289 | 0.0 | 81.77 Neigh | 0.028252 | 0.028252 | 0.028252 | 0.0 | 2.25 Comm | 0.067147 | 0.067147 | 0.067147 | 0.0 | 5.34 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.02 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.08 Other | | 0.1327 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 567453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567453 -343.19693 -343.19693 -57.97445 271.82169 71.680982 -517.42602 -343.19693 0 567500 -343.19893 -343.19893 -81.754697 -82.443443 -30.096415 -132.72423 -343.19893 0 567600 -343.19905 -343.19905 -1.835893 -3.442106 -2.3283754 0.26280225 -343.19905 0 567700 -343.19905 -343.19905 0.30822996 0.18699599 0.28726007 0.45043383 -343.19905 0 567800 -343.19906 -343.19906 -0.019670558 0.32907096 0.60315363 -0.99123626 -343.19906 0 567900 -343.19906 -343.19906 0.01424001 -0.005434042 0.02595393 0.022200143 -343.19906 0 568000 -343.19906 -343.19906 5.6974974e-05 -0.00017682936 0.00041143803 -6.3683747e-05 -343.19906 0 568100 -343.19906 -343.19906 3.9668771e-06 -1.9270863e-05 3.1849338e-05 -6.7784393e-07 -343.19906 0 568193 -343.19906 -343.19906 1.3950952e-07 1.2489649e-07 1.0987593e-07 1.8375615e-07 -343.19906 0 Loop time of 1.1088 on 1 procs for 740 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.196932895 -343.199055348 -343.199055348 Force two-norm initial, final = 0.748825 3.70195e-10 Force max component initial, final = 0.640961 2.27675e-10 Final line search alpha, max atom move = 1 2.27675e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84399 | 0.84399 | 0.84399 | 0.0 | 76.12 Neigh | 0.13006 | 0.13006 | 0.13006 | 0.0 | 11.73 Comm | 0.017632 | 0.017632 | 0.017632 | 0.0 | 1.59 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.07 Other | | 0.1161 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 568193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568193 -343.28788 -343.28788 -14.908206 375.92616 112.38663 -533.0374 -343.28788 0 568200 -343.28959 -343.28959 162.46945 339.68599 -46.11664 193.83899 -343.28959 0 568300 -343.29018 -343.29018 3.3286574 0.97823357 1.3666774 7.6410611 -343.29018 0 568400 -343.29022 -343.29022 -6.9668596 12.182907 -15.203031 -17.880455 -343.29022 0 568500 -343.29023 -343.29023 0.44693936 0.73599499 -0.91465689 1.51948 -343.29023 0 568600 -343.29023 -343.29023 0.032767566 0.097107611 -0.033741692 0.03493678 -343.29023 0 568700 -343.29023 -343.29023 5.1076919e-06 0.0010023698 0.0023456715 -0.0033327182 -343.29023 0 568780 -343.29023 -343.29023 -0.000201909 0.000284456 -0.00093376475 4.3581764e-05 -343.29023 0 Loop time of 0.565026 on 1 procs for 587 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.287879853 -343.290225354 -343.290225354 Force two-norm initial, final = 0.838267 1.72583e-06 Force max component initial, final = 0.660231 1.15655e-06 Final line search alpha, max atom move = 1 1.15655e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37813 | 0.37813 | 0.37813 | 0.0 | 66.92 Neigh | 0.0401 | 0.0401 | 0.0401 | 0.0 | 7.10 Comm | 0.077967 | 0.077967 | 0.077967 | 0.0 | 13.80 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.13 Other | | 0.06795 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 568780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568780 -343.38958 -343.38958 21.113208 452.75026 147.3753 -536.78594 -343.38958 0 568800 -343.39173 -343.39173 12.968587 18.892271 5.4264221 14.587068 -343.39173 0 568900 -343.39201 -343.39201 -9.4491663 -9.8978221 -0.13407419 -18.315603 -343.39201 0 569000 -343.39205 -343.39205 -0.80582432 -0.12592798 0.72895487 -3.0204999 -343.39205 0 569100 -343.39205 -343.39205 -0.066191715 -0.17080174 -0.22129171 0.19351831 -343.39205 0 569200 -343.39205 -343.39205 -0.32063474 -0.11495309 -0.012604324 -0.83434681 -343.39205 0 569300 -343.39205 -343.39205 -0.020096797 0.0081619488 -0.013079602 -0.055372739 -343.39205 0 569400 -343.39205 -343.39205 -0.017753025 0.01432194 -0.036684654 -0.030896362 -343.39205 0 569500 -343.39205 -343.39205 -0.00195966 0.0091593536 -0.014637471 -0.00040086212 -343.39205 0 569600 -343.39205 -343.39205 -8.3743724e-08 -2.5581285e-07 -3.3393882e-07 3.3852049e-07 -343.39205 0 569700 -343.39205 -343.39205 1.2892811e-08 1.0767489e-08 1.3502801e-08 1.4408141e-08 -343.39205 0 569800 -343.39205 -343.39205 6.6874314e-09 6.3679304e-09 -5.0866329e-09 1.8780997e-08 -343.39205 0 569824 -343.39205 -343.39205 -2.9420078e-09 -2.7324982e-09 -3.0114889e-09 -3.0820364e-09 -343.39205 0 Loop time of 0.913559 on 1 procs for 1044 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.389581589 -343.392051623 -343.392051623 Force two-norm initial, final = 0.906201 6.63569e-12 Force max component initial, final = 0.664832 3.81868e-12 Final line search alpha, max atom move = 1 3.81868e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78095 | 0.78095 | 0.78095 | 0.0 | 85.48 Neigh | 0.030025 | 0.030025 | 0.030025 | 0.0 | 3.29 Comm | 0.024954 | 0.024954 | 0.024954 | 0.0 | 2.73 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.04 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.14 Other | | 0.07604 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 569824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569824 -343.49522 -343.49522 7.8841002 452.76349 136.40081 -565.51199 -343.49522 0 569900 -343.49795 -343.49795 -7.3193508 6.6346934 5.2215096 -33.814256 -343.49795 0 570000 -343.49799 -343.49799 -5.5450764 -4.0700889 0.64733547 -13.212476 -343.49799 0 570100 -343.498 -343.498 0.73400805 -0.040972105 1.5735398 0.66945646 -343.498 0 570200 -343.498 -343.498 0.02754354 0.049203741 0.012067207 0.021359672 -343.498 0 570300 -343.498 -343.498 0.03376827 0.00091355568 0.10256856 -0.0021773063 -343.498 0 570400 -343.498 -343.498 0.068050054 0.10460943 0.075457403 0.024083324 -343.498 0 570500 -343.498 -343.498 0.0024471478 0.0026880009 6.5441356e-05 0.0045880012 -343.498 0 570600 -343.498 -343.498 -0.00055051479 -0.0016937452 0.0010893515 -0.0010471507 -343.498 0 570679 -343.498 -343.498 1.4246702e-06 1.5988376e-06 1.5396217e-06 1.1355514e-06 -343.498 0 Loop time of 1.08087 on 1 procs for 855 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.495223879 -343.497998729 -343.497998729 Force two-norm initial, final = 0.932277 3.5867e-09 Force max component initial, final = 0.700399 1.97927e-09 Final line search alpha, max atom move = 1 1.97927e-09 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69242 | 0.69242 | 0.69242 | 0.0 | 64.06 Neigh | 0.30764 | 0.30764 | 0.30764 | 0.0 | 28.46 Comm | 0.023603 | 0.023603 | 0.023603 | 0.0 | 2.18 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.03 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.08 Other | | 0.05603 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 116 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 : 570679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570679 -343.59215 -343.59215 -27.057285 405.28728 98.573689 -585.03282 -343.59215 0 570700 -343.59481 -343.59481 -23.791979 -41.021478 -46.577977 16.223517 -343.59481 0 570800 -343.59514 -343.59514 -4.8206119 0.29940978 4.9636479 -19.724893 -343.59514 0 570900 -343.59516 -343.59516 -0.42362361 -0.83256401 0.6523356 -1.0906424 -343.59516 0 571000 -343.59516 -343.59516 -0.34686552 -0.12246434 -0.25867921 -0.659453 -343.59516 0 571100 -343.59516 -343.59516 0.0063113483 -0.0074007023 0.0091137247 0.017221023 -343.59516 0 571200 -343.59516 -343.59516 -0.00014553156 0.00076750257 -0.00011222933 -0.0010918679 -343.59516 0 571300 -343.59516 -343.59516 4.1979921e-06 -3.6521722e-05 1.8714626e-06 4.7244236e-05 -343.59516 0 571376 -343.59516 -343.59516 -1.7485097e-06 -1.9625349e-06 -9.7961737e-07 -2.3033769e-06 -343.59516 0 Loop time of 0.703315 on 1 procs for 697 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.592152413 -343.595156505 -343.595156505 Force two-norm initial, final = 0.911296 3.94975e-09 Force max component initial, final = 0.724575 2.85396e-09 Final line search alpha, max atom move = 1 2.85396e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59945 | 0.59945 | 0.59945 | 0.0 | 85.23 Neigh | 0.033869 | 0.033869 | 0.033869 | 0.0 | 4.82 Comm | 0.018083 | 0.018083 | 0.018083 | 0.0 | 2.57 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.04 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.12 Other | | 0.05082 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 126 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571376 -343.66697 -343.66697 12.628328 433.4678 108.40201 -503.98483 -343.66697 0 571400 -343.66917 -343.66917 0.56188318 -4.6021313 20.283958 -13.996177 -343.66917 0 571500 -343.66939 -343.66939 -4.3173638 -13.006545 2.7454868 -2.6910333 -343.66939 0 571600 -343.6694 -343.6694 -0.068743799 0.0036782423 -0.024195349 -0.18571429 -343.6694 0 571700 -343.6694 -343.6694 -0.4339084 -0.44080278 -0.33565097 -0.52527144 -343.6694 0 571800 -343.6694 -343.6694 0.019428904 0.025339528 -0.0080666685 0.041013851 -343.6694 0 571900 -343.6694 -343.6694 0.0021671722 0.0024117184 0.0024977849 0.0015920134 -343.6694 0 572000 -343.6694 -343.6694 2.9037187e-05 2.688662e-05 3.434583e-05 2.5879111e-05 -343.6694 0 572017 -343.6694 -343.6694 -2.1281929e-05 -4.0663211e-05 -3.5551353e-05 1.2368778e-05 -343.6694 0 Loop time of 0.478611 on 1 procs for 641 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 = -343.666974204 -343.669396815 -343.669396815 Force two-norm initial, final = 0.851631 7.91583e-08 Force max component initial, final = 0.624189 5.03383e-08 Final line search alpha, max atom move = 1 5.03383e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31769 | 0.31769 | 0.31769 | 0.0 | 66.38 Neigh | 0.016841 | 0.016841 | 0.016841 | 0.0 | 3.52 Comm | 0.10645 | 0.10645 | 0.10645 | 0.0 | 22.24 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.04 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.11 Other | | 0.03691 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 572017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572017 -343.71597 -343.71597 21.754991 310.21387 166.87401 -411.82291 -343.71597 0 572100 -343.71768 -343.71768 15.083627 8.4000049 26.263595 10.587282 -343.71768 0 572200 -343.71771 -343.71771 -0.46151853 0.92262158 -0.36277063 -1.9444065 -343.71771 0 572300 -343.71772 -343.71772 -0.025704457 -0.33673394 0.036598014 0.22302256 -343.71772 0 572400 -343.71772 -343.71772 0.0042785931 0.0090422674 0.0062082566 -0.0024147448 -343.71772 0 572500 -343.71772 -343.71772 2.2448814e-05 7.3123311e-06 3.2567569e-05 2.7466543e-05 -343.71772 0 572600 -343.71772 -343.71772 0.00010681562 -0.00018077914 0.00041455959 8.666641e-05 -343.71772 0 572700 -343.71772 -343.71772 1.5180071e-06 1.1369004e-06 2.4483294e-06 9.6879138e-07 -343.71772 0 572800 -343.71772 -343.71772 8.42351e-09 8.8816616e-08 -7.1781474e-08 8.2353877e-09 -343.71772 0 572900 -343.71772 -343.71772 -9.35478e-09 -2.2284267e-09 4.5541391e-09 -3.0390052e-08 -343.71772 0 572976 -343.71772 -343.71772 2.3127311e-09 9.1152563e-10 -3.3592104e-11 6.0602598e-09 -343.71772 0 Loop time of 0.737567 on 1 procs for 959 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.715974625 -343.717715702 -343.717715702 Force two-norm initial, final = 0.685011 7.88088e-12 Force max component initial, final = 0.510061 7.5086e-12 Final line search alpha, max atom move = 1 7.5086e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55128 | 0.55128 | 0.55128 | 0.0 | 74.74 Neigh | 0.030096 | 0.030096 | 0.030096 | 0.0 | 4.08 Comm | 0.034558 | 0.034558 | 0.034558 | 0.0 | 4.69 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.04 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.13 Other | | 0.1204 | | | 16.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572976 -343.75107 -343.75107 -71.946529 -22.048518 197.35972 -391.15079 -343.75107 0 573000 -343.75263 -343.75263 -12.379798 -38.091347 -9.1999673 10.15192 -343.75263 0 573100 -343.75279 -343.75279 3.5501223 -5.791846 14.627336 1.8148774 -343.75279 0 573200 -343.7528 -343.7528 0.57740868 -0.063007028 0.81504269 0.98019037 -343.7528 0 573300 -343.7528 -343.7528 0.044999805 0.041934512 0.035185585 0.057879318 -343.7528 0 573400 -343.7528 -343.7528 -0.0054552569 -0.0017219128 -0.005097277 -0.0095465809 -343.7528 0 573500 -343.7528 -343.7528 -0.0020143823 -0.0037605561 -0.00033477082 -0.00194782 -343.7528 0 573523 -343.7528 -343.7528 -0.004094818 -0.0063032844 -0.0038672107 -0.002113959 -343.7528 0 Loop time of 0.628254 on 1 procs for 547 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.751074799 -343.752795576 -343.752795576 Force two-norm initial, final = 0.558379 9.55084e-06 Force max component initial, final = 0.484461 7.80633e-06 Final line search alpha, max atom move = 1 7.80633e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52929 | 0.52929 | 0.52929 | 0.0 | 84.25 Neigh | 0.022238 | 0.022238 | 0.022238 | 0.0 | 3.54 Comm | 0.024404 | 0.024404 | 0.024404 | 0.0 | 3.88 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.03 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.10 Other | | 0.05151 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 573523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573523 -343.7824 -343.7824 -133.22516 -308.35309 198.70067 -290.02305 -343.7824 0 573600 -343.78351 -343.78351 -11.830423 2.2283033 -17.19057 -20.529002 -343.78351 0 573700 -343.78355 -343.78355 0.78408893 -0.16232797 1.8797338 0.63486096 -343.78355 0 573800 -343.78355 -343.78355 -0.56309541 -0.49667405 -0.91391755 -0.27869464 -343.78355 0 573900 -343.78355 -343.78355 0.0063014145 -0.10575208 -0.016750971 0.1414073 -343.78355 0 574000 -343.78355 -343.78355 -0.035390737 0.009268283 -0.037007474 -0.078433018 -343.78355 0 574022 -343.78355 -343.78355 -0.011013902 0.0073496082 -0.039620963 -0.00077035045 -343.78355 0 Loop time of 0.264006 on 1 procs for 499 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 = -343.782397386 -343.783549226 -343.783549226 Force two-norm initial, final = 0.587673 6.39887e-05 Force max component initial, final = 0.38187 4.90446e-05 Final line search alpha, max atom move = 1 4.90446e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19524 | 0.19524 | 0.19524 | 0.0 | 73.95 Neigh | 0.02712 | 0.02712 | 0.02712 | 0.0 | 10.27 Comm | 0.011502 | 0.011502 | 0.011502 | 0.0 | 4.36 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.05 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.17 Other | | 0.02955 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 574022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574022 -343.80056 -343.80056 -95.11494 -467.38375 221.68054 -39.641607 -343.80056 0 574100 -343.80109 -343.80109 -1.2237656 -0.16288596 -2.8217867 -0.68662412 -343.80109 0 574200 -343.8011 -343.8011 -0.18684504 0.26779557 -0.58571867 -0.24261202 -343.8011 0 574300 -343.8011 -343.8011 -0.37627079 0.03340743 -0.17859204 -0.98362776 -343.8011 0 574400 -343.8011 -343.8011 -0.0014788645 -0.0036517439 -0.0031348154 0.0023499658 -343.8011 0 574500 -343.8011 -343.8011 -0.00041849425 -0.00047794923 -0.00028676246 -0.00049077104 -343.8011 0 574600 -343.8011 -343.8011 -1.9881789e-05 -1.7089216e-05 -1.6986353e-05 -2.5569798e-05 -343.8011 0 574606 -343.8011 -343.8011 -2.7837265e-06 -2.5363939e-06 2.907972e-06 -8.7227574e-06 -343.8011 0 Loop time of 0.543495 on 1 procs for 584 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.800563324 -343.80110311 -343.80110311 Force two-norm initial, final = 0.64554 1.56052e-08 Force max component initial, final = 0.578727 1.07995e-08 Final line search alpha, max atom move = 1 1.07995e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37327 | 0.37327 | 0.37327 | 0.0 | 68.68 Neigh | 0.11505 | 0.11505 | 0.11505 | 0.0 | 21.17 Comm | 0.013377 | 0.013377 | 0.013377 | 0.0 | 2.46 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.05 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.12 Other | | 0.0409 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 574606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574606 -343.79326 -343.79326 27.409895 -444.38442 272.46795 254.14615 -343.79326 0 574700 -343.79442 -343.79442 -32.842816 -23.8839 -23.464633 -51.179915 -343.79442 0 574800 -343.79443 -343.79443 -0.14398287 0.30115448 -0.78555759 0.052454495 -343.79443 0 574900 -343.79443 -343.79443 -0.082474831 -0.17416075 -0.037061578 -0.036202165 -343.79443 0 575000 -343.79443 -343.79443 -0.31116605 -0.29611815 -0.17878258 -0.45859741 -343.79443 0 575100 -343.79443 -343.79443 0.019170908 0.15358377 0.024747151 -0.1208182 -343.79443 0 575200 -343.79443 -343.79443 -0.02079382 0.033141402 -0.017509949 -0.078012915 -343.79443 0 575300 -343.79443 -343.79443 0.01591128 0.018453317 0.037823294 -0.008542771 -343.79443 0 575400 -343.79443 -343.79443 -0.0056293013 -0.002081194 -0.0041421397 -0.01066457 -343.79443 0 575433 -343.79443 -343.79443 -0.00023546242 -0.0047357419 0.003877384 0.00015197069 -343.79443 0 Loop time of 0.575998 on 1 procs for 827 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.79325744 -343.794429794 -343.794429794 Force two-norm initial, final = 0.727163 7.6049e-06 Force max component initial, final = 0.550203 5.86715e-06 Final line search alpha, max atom move = 1 5.86715e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48347 | 0.48347 | 0.48347 | 0.0 | 83.94 Neigh | 0.017632 | 0.017632 | 0.017632 | 0.0 | 3.06 Comm | 0.017938 | 0.017938 | 0.017938 | 0.0 | 3.11 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.04 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.16 Other | | 0.05585 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 575433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575433 -343.76068 -343.76068 196.73728 -239.13077 329.43394 499.90867 -343.76068 0 575500 -343.76327 -343.76327 -1.8180195 -2.8608627 -5.8536543 3.2604585 -343.76327 0 575600 -343.76332 -343.76332 0.43533956 -0.13541614 1.8593524 -0.41791762 -343.76332 0 575700 -343.76332 -343.76332 0.21172221 -0.82720522 0.3587079 1.1036639 -343.76332 0 575800 -343.76332 -343.76332 -0.130924 -0.33400288 -0.032359346 -0.026409755 -343.76332 0 575825 -343.76332 -343.76332 0.010987436 0.0272396 0.064253507 -0.058530799 -343.76332 0 Loop time of 0.56643 on 1 procs for 392 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.760679264 -343.763322468 -343.763322468 Force two-norm initial, final = 0.820283 0.000117451 Force max component initial, final = 0.618974 7.9539e-05 Final line search alpha, max atom move = 1 7.9539e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50449 | 0.50449 | 0.50449 | 0.0 | 89.06 Neigh | 0.022369 | 0.022369 | 0.022369 | 0.0 | 3.95 Comm | 0.010538 | 0.010538 | 0.010538 | 0.0 | 1.86 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.08 Other | | 0.02842 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 575825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575825 -343.71013 -343.71013 302.38343 -58.830441 320.82564 645.15508 -343.71013 0 575900 -343.71377 -343.71377 -63.990775 -94.416219 -24.898356 -72.657751 -343.71377 0 576000 -343.71382 -343.71382 -1.7110989 4.1077089 1.2827305 -10.523736 -343.71382 0 576100 -343.71382 -343.71382 0.42076757 0.64829467 -0.063377898 0.67738594 -343.71382 0 576200 -343.71382 -343.71382 -0.011274162 -0.0069711707 -0.0086871801 -0.018164137 -343.71382 0 576219 -343.71382 -343.71382 -0.00087669598 -0.078616051 0.069928552 0.006057411 -343.71382 0 Loop time of 0.474224 on 1 procs for 394 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.710134933 -343.713824853 -343.713824853 Force two-norm initial, final = 0.924304 0.000131155 Force max component initial, final = 0.798972 9.74183e-05 Final line search alpha, max atom move = 1 9.74183e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25037 | 0.25037 | 0.25037 | 0.0 | 52.80 Neigh | 0.029676 | 0.029676 | 0.029676 | 0.0 | 6.26 Comm | 0.10571 | 0.10571 | 0.10571 | 0.0 | 22.29 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.11 Other | | 0.08787 | | | 18.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 576219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576219 -343.64857 -343.64857 239.92791 -73.484189 180.89902 612.36891 -343.64857 0 576300 -343.65172 -343.65172 -5.3940731 -12.210809 2.1108677 -6.0822777 -343.65172 0 576400 -343.65177 -343.65177 -0.5514951 -0.34552731 -0.64452705 -0.66443093 -343.65177 0 576500 -343.65177 -343.65177 0.016831284 -0.40892565 0.18411494 0.27530456 -343.65177 0 576600 -343.65177 -343.65177 -1.4298885 -1.9126672 -0.86230103 -1.5146974 -343.65177 0 576700 -343.65177 -343.65177 -0.0030632903 -0.0031636654 -0.0039824549 -0.0020437507 -343.65177 0 Loop time of 0.853723 on 1 procs for 481 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.648568177 -343.651768304 -343.651768304 Force two-norm initial, final = 0.824665 8.10613e-06 Force max component initial, final = 0.758589 4.93378e-06 Final line search alpha, max atom move = 1 4.93378e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64792 | 0.64792 | 0.64792 | 0.0 | 75.89 Neigh | 0.025332 | 0.025332 | 0.025332 | 0.0 | 2.97 Comm | 0.012399 | 0.012399 | 0.012399 | 0.0 | 1.45 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.07 Other | | 0.1674 | | | 19.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 576700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576700 -343.58114 -343.58114 32.986109 -273.18273 -49.64459 421.78565 -343.58114 0 576800 -343.58276 -343.58276 4.0928244 5.6936646 6.1952911 0.38951754 -343.58276 0 576900 -343.58277 -343.58277 1.3636562 2.316574 0.38462445 1.3897701 -343.58277 0 577000 -343.58277 -343.58277 -0.33473413 -0.6327934 -0.79062893 0.41921994 -343.58277 0 577100 -343.58277 -343.58277 0.015559517 0.13755772 -0.020614096 -0.070265073 -343.58277 0 577200 -343.58277 -343.58277 -0.003175289 -0.0029640105 -0.00080590163 -0.0057559547 -343.58277 0 577300 -343.58277 -343.58277 -1.1414391e-05 -7.702109e-05 -1.8972212e-05 6.175013e-05 -343.58277 0 577400 -343.58277 -343.58277 -2.2136299e-06 3.3511514e-05 -2.3125193e-05 -1.702721e-05 -343.58277 0 577500 -343.58277 -343.58277 1.0712485e-08 1.8732634e-08 2.1285184e-09 1.1276301e-08 -343.58277 0 577578 -343.58277 -343.58277 5.3114743e-09 2.8821292e-09 6.5372346e-09 6.5150589e-09 -343.58277 0 Loop time of 0.506013 on 1 procs for 878 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.581140583 -343.582767651 -343.582767651 Force two-norm initial, final = 0.643591 1.31182e-11 Force max component initial, final = 0.522618 8.1003e-12 Final line search alpha, max atom move = 1 8.1003e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36403 | 0.36403 | 0.36403 | 0.0 | 71.94 Neigh | 0.027826 | 0.027826 | 0.027826 | 0.0 | 5.50 Comm | 0.019649 | 0.019649 | 0.019649 | 0.0 | 3.88 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.05 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.19 Other | | 0.0933 | | | 18.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 93 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577578 -343.51318 -343.51318 -120.58157 -417.2813 -201.3229 256.85947 -343.51318 0 577600 -343.51375 -343.51375 37.333775 17.618092 74.977969 19.405262 -343.51375 0 577700 -343.51382 -343.51382 -4.6142217 -6.5571832 -3.8819233 -3.4035586 -343.51382 0 577800 -343.51382 -343.51382 0.44242887 0.54076022 0.50159522 0.28493116 -343.51382 0 577900 -343.51382 -343.51382 0.20136051 -0.24426582 0.74620482 0.10214254 -343.51382 0 578000 -343.51382 -343.51382 0.013121634 0.014648697 0.013374964 0.01134124 -343.51382 0 578090 -343.51382 -343.51382 0.00055259573 0.0006459437 0.00071664359 0.00029519989 -343.51382 0 Loop time of 0.813604 on 1 procs for 512 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.513175075 -343.513819534 -343.513819534 Force two-norm initial, final = 0.662406 1.58164e-06 Force max component initial, final = 0.517056 8.87966e-07 Final line search alpha, max atom move = 1 8.87966e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72666 | 0.72666 | 0.72666 | 0.0 | 89.31 Neigh | 0.01758 | 0.01758 | 0.01758 | 0.0 | 2.16 Comm | 0.012507 | 0.012507 | 0.012507 | 0.0 | 1.54 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.07 Other | | 0.05609 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 578090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578090 -343.45084 -343.45084 -153.60462 -418.33425 -226.15639 183.67678 -343.45084 0 578100 -343.45114 -343.45114 -25.03495 -27.225673 -34.640146 -13.239031 -343.45114 0 578200 -343.45119 -343.45119 -0.84409201 1.6017828 -0.9054293 -3.2286296 -343.45119 0 578300 -343.45119 -343.45119 -0.08389074 -0.3508743 0.070648348 0.028553733 -343.45119 0 578400 -343.45119 -343.45119 -0.0031275595 -0.014847952 -0.00078448328 0.0062497572 -343.45119 0 578500 -343.45119 -343.45119 -1.8316526e-07 -3.8908081e-06 2.4307048e-06 9.1060749e-07 -343.45119 0 578583 -343.45119 -343.45119 7.8194278e-08 -2.2679497e-10 2.3914325e-07 -4.333621e-09 -343.45119 0 Loop time of 0.675537 on 1 procs for 493 steps with 116 atoms 40.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.450844382 -343.45119311 -343.45119311 Force two-norm initial, final = 0.6346 2.96817e-10 Force max component initial, final = 0.518305 2.96276e-10 Final line search alpha, max atom move = 1 2.96276e-10 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5763 | 0.5763 | 0.5763 | 0.0 | 85.31 Neigh | 0.020509 | 0.020509 | 0.020509 | 0.0 | 3.04 Comm | 0.020675 | 0.020675 | 0.020675 | 0.0 | 3.06 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.08 Other | | 0.05737 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 578583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578583 -343.39914 -343.39914 -116.75146 -326.61814 -183.3637 159.72747 -343.39914 0 578600 -343.39936 -343.39936 2.0189884 2.3863441 4.180188 -0.50956687 -343.39936 0 578700 -343.39939 -343.39939 -0.40392682 -2.1914365 0.98169731 -0.0020412866 -343.39939 0 578800 -343.39939 -343.39939 0.036731725 0.033784814 0.037214797 0.039195563 -343.39939 0 578859 -343.39939 -343.39939 -0.0018976233 -0.0023411887 -0.001945887 -0.0014057943 -343.39939 0 Loop time of 1.23151 on 1 procs for 276 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.399139401 -343.399389115 -343.399389115 Force two-norm initial, final = 0.507277 4.84245e-06 Force max component initial, final = 0.404616 2.90059e-06 Final line search alpha, max atom move = 1 2.90059e-06 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1896 | 1.1896 | 1.1896 | 0.0 | 96.60 Neigh | 0.0088358 | 0.0088358 | 0.0088358 | 0.0 | 0.72 Comm | 0.017066 | 0.017066 | 0.017066 | 0.0 | 1.39 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Other | | 0.01567 | | | 1.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 578859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578859 -343.36256 -343.36256 -68.153817 -207.6461 -128.92329 132.10794 -343.36256 0 578900 -343.36271 -343.36271 1.0499556 0.77737438 -0.7124465 3.0849388 -343.36271 0 579000 -343.36272 -343.36272 0.40527273 0.51220967 1.2665674 -0.56295888 -343.36272 0 579100 -343.36272 -343.36272 -0.063769388 0.60707679 -0.23275311 -0.56563185 -343.36272 0 579200 -343.36272 -343.36272 0.035502218 -0.08282497 0.095955424 0.0933762 -343.36272 0 579300 -343.36272 -343.36272 5.7580906e-05 0.00022214822 -0.00046146732 0.00041206181 -343.36272 0 579400 -343.36272 -343.36272 -0.00078697269 -0.00029645962 -0.00069464056 -0.0013698179 -343.36272 0 579500 -343.36272 -343.36272 1.3582747e-06 1.1700566e-06 -1.0934024e-06 3.99817e-06 -343.36272 0 579600 -343.36272 -343.36272 -2.4108402e-08 -2.285696e-08 -4.7070244e-08 -2.3980005e-09 -343.36272 0 579629 -343.36272 -343.36272 2.7903005e-10 3.1654576e-08 -2.3566455e-09 -2.8460841e-08 -343.36272 0 Loop time of 0.599536 on 1 procs for 770 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.362560824 -343.362720765 -343.362720765 Force two-norm initial, final = 0.34703 5.33837e-11 Force max component initial, final = 0.257207 3.92126e-11 Final line search alpha, max atom move = 1 3.92126e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50833 | 0.50833 | 0.50833 | 0.0 | 84.79 Neigh | 0.010592 | 0.010592 | 0.010592 | 0.0 | 1.77 Comm | 0.014494 | 0.014494 | 0.014494 | 0.0 | 2.42 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.03 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.13 Other | | 0.06518 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 579629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579629 -343.34497 -343.34497 -26.943472 -89.767013 -64.814356 73.750953 -343.34497 0 579700 -343.34504 -343.34504 -0.17531995 -0.032571587 -0.025855584 -0.46753269 -343.34504 0 579800 -343.34504 -343.34504 -0.052053036 -0.059277223 -0.014822377 -0.08205951 -343.34504 0 579900 -343.34504 -343.34504 0.15669003 0.088434525 0.12373082 0.25790475 -343.34504 0 580000 -343.34504 -343.34504 -0.30445814 -0.26972814 -0.37338963 -0.27025666 -343.34504 0 580100 -343.34504 -343.34504 -0.0014011587 -0.028086529 0.0017321554 0.022150897 -343.34504 0 580200 -343.34504 -343.34504 4.443983e-06 -8.9687589e-05 5.9642824e-05 4.3376714e-05 -343.34504 0 580300 -343.34504 -343.34504 2.3531451e-07 -2.1879169e-07 3.45094e-07 5.7964123e-07 -343.34504 0 580400 -343.34504 -343.34504 -4.9156145e-07 -4.8958987e-07 -5.3168414e-07 -4.5341035e-07 -343.34504 0 580500 -343.34504 -343.34504 6.3469041e-09 2.9720149e-08 -3.8332249e-09 -6.8462114e-09 -343.34504 0 580591 -343.34504 -343.34504 6.3202404e-10 7.3875671e-10 4.4992891e-10 7.0738649e-10 -343.34504 0 Loop time of 0.545909 on 1 procs for 962 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.344973539 -343.345038691 -343.345038691 Force two-norm initial, final = 0.167396 1.64043e-12 Force max component initial, final = 0.111187 9.15059e-13 Final line search alpha, max atom move = 1 9.15059e-13 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36905 | 0.36905 | 0.36905 | 0.0 | 67.60 Neigh | 0.0090537 | 0.0090537 | 0.0090537 | 0.0 | 1.66 Comm | 0.018496 | 0.018496 | 0.018496 | 0.0 | 3.39 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.05 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.17 Other | | 0.1481 | | | 27.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 40 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580591 -343.34817 -343.34817 4.6799708 14.546565 11.449627 -11.956279 -343.34817 0 580600 -343.34819 -343.34819 8.1226741 4.0345188 4.2457861 16.087717 -343.34819 0 580700 -343.34819 -343.34819 -0.34261164 -1.0254982 -1.1369028 1.1345661 -343.34819 0 580800 -343.3482 -343.3482 -0.02073202 -0.087286322 -0.0060846131 0.031174874 -343.3482 0 580900 -343.3482 -343.3482 -0.054960821 -0.015111275 -0.055265945 -0.094505242 -343.3482 0 581000 -343.3482 -343.3482 -0.24770513 -0.17944538 -0.12431801 -0.43935201 -343.3482 0 581100 -343.3482 -343.3482 -6.7446413e-05 0.00042813442 -0.00064227083 1.1797169e-05 -343.3482 0 581200 -343.3482 -343.3482 -8.270814e-06 -5.9892672e-06 -1.4111175e-05 -4.7120001e-06 -343.3482 0 581267 -343.3482 -343.3482 1.2268976e-07 1.5384026e-07 1.4291258e-07 7.1316452e-08 -343.3482 0 Loop time of 0.321992 on 1 procs for 676 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 = -343.348173519 -343.348195049 -343.348195049 Force two-norm initial, final = 0.032523 2.93401e-10 Force max component initial, final = 0.0180172 1.90544e-10 Final line search alpha, max atom move = 1 1.90544e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25456 | 0.25456 | 0.25456 | 0.0 | 79.06 Neigh | 0.0047126 | 0.0047126 | 0.0047126 | 0.0 | 1.46 Comm | 0.013211 | 0.013211 | 0.013211 | 0.0 | 4.10 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.08 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.20 Other | | 0.0486 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581267 -343.37177 -343.37177 40.69485 122.91 85.307988 -86.133438 -343.37177 0 581300 -343.37184 -343.37184 -1.3852603 -6.6752123 6.4718826 -3.9524514 -343.37184 0 581400 -343.37185 -343.37185 -0.045792352 -0.55573776 -0.2605251 0.67888581 -343.37185 0 581500 -343.37185 -343.37185 0.96211701 1.0806107 0.94643985 0.85930047 -343.37185 0 581600 -343.37185 -343.37185 0.040433025 0.052820114 0.063272177 0.0052067836 -343.37185 0 581700 -343.37185 -343.37185 -0.013142394 -0.017276135 0.0083336391 -0.030484685 -343.37185 0 581800 -343.37185 -343.37185 -0.0025221558 -0.0033737111 -0.0051485189 0.00095576256 -343.37185 0 581900 -343.37185 -343.37185 5.7775744e-07 -2.0089372e-06 1.4449069e-06 2.2973027e-06 -343.37185 0 581968 -343.37185 -343.37185 -9.689027e-07 4.7886218e-06 -1.2532252e-06 -6.4421046e-06 -343.37185 0 Loop time of 0.708023 on 1 procs for 701 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.371768005 -343.371848486 -343.371848486 Force two-norm initial, final = 0.216365 1.00856e-08 Force max component initial, final = 0.152235 7.98006e-09 Final line search alpha, max atom move = 1 7.98006e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61121 | 0.61121 | 0.61121 | 0.0 | 86.33 Neigh | 0.011168 | 0.011168 | 0.011168 | 0.0 | 1.58 Comm | 0.014735 | 0.014735 | 0.014735 | 0.0 | 2.08 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.03 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.10 Other | | 0.06995 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 581968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581968 -343.4133 -343.4133 85.886091 240.67949 145.2495 -128.27072 -343.4133 0 582000 -343.41346 -343.41346 2.711672 5.5533584 8.2832754 -5.7016178 -343.41346 0 582100 -343.41347 -343.41347 -1.7972779 -0.16014566 -1.0201474 -4.2115407 -343.41347 0 582200 -343.41347 -343.41347 0.042123259 -0.050476566 0.13051717 0.04632917 -343.41347 0 582300 -343.41347 -343.41347 0.10817052 0.025879808 0.051545007 0.24708676 -343.41347 0 582400 -343.41347 -343.41347 -0.0051383162 -0.0023501738 0.0025200256 -0.015584801 -343.41347 0 582500 -343.41347 -343.41347 3.1654342e-05 1.8130436e-05 1.4297763e-05 6.2534826e-05 -343.41347 0 582600 -343.41347 -343.41347 -4.842582e-06 4.774027e-06 -8.5070132e-06 -1.079476e-05 -343.41347 0 582611 -343.41347 -343.41347 -2.1970785e-06 1.5568713e-07 -7.5592886e-06 8.1236603e-07 -343.41347 0 Loop time of 0.643491 on 1 procs for 643 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.413297549 -343.413465998 -343.413465998 Force two-norm initial, final = 0.385473 9.5731e-09 Force max component initial, final = 0.298113 9.36327e-09 Final line search alpha, max atom move = 1 9.36327e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45507 | 0.45507 | 0.45507 | 0.0 | 70.72 Neigh | 0.0085244 | 0.0085244 | 0.0085244 | 0.0 | 1.32 Comm | 0.12001 | 0.12001 | 0.12001 | 0.0 | 18.65 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.04 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.11 Other | | 0.05889 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 582611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582611 -343.46856 -343.46856 135.4144 352.43935 196.28707 -142.48322 -343.46856 0 582700 -343.4688 -343.4688 -0.064225117 1.2899256 -1.3594776 -0.12312334 -343.4688 0 582800 -343.4688 -343.4688 -0.16008431 -0.48424811 0.38334832 -0.37935315 -343.4688 0 582900 -343.4688 -343.4688 -0.005048999 -0.059405284 0.022972067 0.02128622 -343.4688 0 583000 -343.4688 -343.4688 0.0013171321 0.012285443 -0.011823046 0.003488999 -343.4688 0 583100 -343.4688 -343.4688 6.4113041e-07 2.2825862e-06 -5.0847626e-07 1.4928125e-07 -343.4688 0 583110 -343.4688 -343.4688 1.3712032e-05 1.5876705e-05 1.3901373e-05 1.1358017e-05 -343.4688 0 Loop time of 0.49371 on 1 procs for 499 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.468560468 -343.468798821 -343.468798821 Force two-norm initial, final = 0.532524 3.59485e-08 Force max component initial, final = 0.436575 1.96647e-08 Final line search alpha, max atom move = 1 1.96647e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40198 | 0.40198 | 0.40198 | 0.0 | 81.42 Neigh | 0.0077085 | 0.0077085 | 0.0077085 | 0.0 | 1.56 Comm | 0.010575 | 0.010575 | 0.010575 | 0.0 | 2.14 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.04 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.10 Other | | 0.07275 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 583110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583110 -343.53329 -343.53329 163.6408 425.37365 229.58929 -164.04053 -343.53329 0 583200 -343.53362 -343.53362 7.1464223 8.1262259 5.2334053 8.0796356 -343.53362 0 583300 -343.53362 -343.53362 0.090282083 0.41852449 0.020984428 -0.16866267 -343.53362 0 583400 -343.53362 -343.53362 0.19137071 0.19233713 0.24139668 0.14037832 -343.53362 0 583487 -343.53362 -343.53362 -0.0096905313 -0.0099849166 -0.0085240873 -0.01056259 -343.53362 0 Loop time of 0.419497 on 1 procs for 377 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.533289794 -343.53361861 -343.53361861 Force two-norm initial, final = 0.635223 2.35971e-05 Force max component initial, final = 0.526984 1.30905e-05 Final line search alpha, max atom move = 1 1.30905e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.226 | 0.226 | 0.226 | 0.0 | 53.87 Neigh | 0.026351 | 0.026351 | 0.026351 | 0.0 | 6.28 Comm | 0.12903 | 0.12903 | 0.12903 | 0.0 | 30.76 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.09 Other | | 0.03764 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 583487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583487 -343.60209 -343.60209 92.320056 367.80763 167.9273 -258.77475 -343.60209 0 583500 -343.60268 -343.60268 -17.417183 -0.24100305 -24.314106 -27.696439 -343.60268 0 583600 -343.60281 -343.60281 -0.83161992 -2.9230043 -0.40115948 0.82930401 -343.60281 0 583700 -343.60281 -343.60281 -0.064619313 -0.12226969 -0.19263268 0.12104443 -343.60281 0 583800 -343.60281 -343.60281 0.11297786 -0.10674078 0.29975999 0.14591436 -343.60281 0 583900 -343.60281 -343.60281 0.025000902 -0.00088035052 0.058829335 0.017053723 -343.60281 0 584000 -343.60281 -343.60281 0.00019294955 0.00038866426 0.0001772813 1.2903089e-05 -343.60281 0 584100 -343.60281 -343.60281 2.4048728e-06 -7.073393e-06 1.1670873e-05 2.6171382e-06 -343.60281 0 584200 -343.60281 -343.60281 -2.3691995e-08 -9.8969516e-09 -4.3487314e-08 -1.7691719e-08 -343.60281 0 584300 -343.60281 -343.60281 -1.0932023e-08 -1.2059823e-08 -8.1177741e-10 -1.9924468e-08 -343.60281 0 584306 -343.60281 -343.60281 -1.548226e-09 -2.8919175e-09 -4.4181253e-09 2.6653648e-09 -343.60281 0 Loop time of 1.19811 on 1 procs for 819 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.602094169 -343.60281158 -343.60281158 Force two-norm initial, final = 0.602565 7.55886e-12 Force max component initial, final = 0.455736 5.47456e-12 Final line search alpha, max atom move = 1 5.47456e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90985 | 0.90985 | 0.90985 | 0.0 | 75.94 Neigh | 0.01306 | 0.01306 | 0.01306 | 0.0 | 1.09 Comm | 0.18089 | 0.18089 | 0.18089 | 0.0 | 15.10 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.03 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.07 Other | | 0.09321 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 584306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584306 -343.66765 -343.66765 -92.774277 168.81527 -14.564388 -432.57371 -343.66765 0 584400 -343.66938 -343.66938 -13.530865 8.2768674 -15.179919 -33.689544 -343.66938 0 584500 -343.6694 -343.6694 2.7610608 1.737367 3.3858396 3.1599757 -343.6694 0 584600 -343.6694 -343.6694 0.88380495 0.34445453 0.8872837 1.4196766 -343.6694 0 584700 -343.6694 -343.6694 0.047314215 -0.089361821 -0.70354692 0.93485139 -343.6694 0 584800 -343.6694 -343.6694 0.030833839 0.074682546 -0.095509738 0.11332871 -343.6694 0 584900 -343.6694 -343.6694 0.058008945 -0.055768158 0.049194035 0.18060096 -343.6694 0 585000 -343.6694 -343.6694 0.025182768 0.0098941422 0.0078317612 0.057822401 -343.6694 0 585100 -343.6694 -343.6694 -1.3893717e-06 1.5117655e-05 0.00026341266 -0.00028269843 -343.6694 0 585147 -343.6694 -343.6694 0.00032885012 0.00027639885 0.00038430916 0.00032584235 -343.6694 0 Loop time of 0.43034 on 1 procs for 841 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.667645865 -343.669399052 -343.669399052 Force two-norm initial, final = 0.596354 8.17702e-07 Force max component initial, final = 0.536033 4.76212e-07 Final line search alpha, max atom move = 1 4.76212e-07 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33216 | 0.33216 | 0.33216 | 0.0 | 77.19 Neigh | 0.014713 | 0.014713 | 0.014713 | 0.0 | 3.42 Comm | 0.033205 | 0.033205 | 0.033205 | 0.0 | 7.72 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.05 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.17 Other | | 0.0493 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585147 -343.72374 -343.72374 -252.59532 20.023918 -214.4226 -563.38729 -343.72374 0 585200 -343.72648 -343.72648 -7.9459885 -0.2550828 -11.80029 -11.782592 -343.72648 0 585300 -343.7266 -343.7266 -0.88501148 -1.3782584 -0.88255485 -0.39422119 -343.7266 0 585400 -343.7266 -343.7266 0.70395347 0.22659077 1.8463769 0.038892705 -343.7266 0 585500 -343.7266 -343.7266 4.1851358 5.6696138 7.0624709 -0.17667726 -343.7266 0 585600 -343.7266 -343.7266 0.22824492 0.1747541 0.20108093 0.30889973 -343.7266 0 585700 -343.7266 -343.7266 -0.017170912 -0.012640951 -0.052156607 0.013284821 -343.7266 0 585800 -343.7266 -343.7266 -0.019566605 0.020689143 -0.01874059 -0.060648369 -343.7266 0 585900 -343.7266 -343.7266 0.0023299948 0.002285126 0.0020252231 0.0026796353 -343.7266 0 585950 -343.7266 -343.7266 5.1406159e-05 -0.00075062561 -0.00040307002 0.0013079141 -343.7266 0 Loop time of 0.38518 on 1 procs for 803 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 = -343.723738567 -343.726599515 -343.726599515 Force two-norm initial, final = 0.772512 1.95052e-06 Force max component initial, final = 0.69808 1.62061e-06 Final line search alpha, max atom move = 1 1.62061e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2909 | 0.2909 | 0.2909 | 0.0 | 75.52 Neigh | 0.02475 | 0.02475 | 0.02475 | 0.0 | 6.43 Comm | 0.017672 | 0.017672 | 0.017672 | 0.0 | 4.59 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.07 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.22 Other | | 0.05075 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 585950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585950 -343.76648 -343.76648 -260.03078 85.884879 -316.95247 -549.02475 -343.76648 0 586000 -343.76923 -343.76923 18.905471 61.160901 -17.26953 12.825041 -343.76923 0 586100 -343.76934 -343.76934 -15.239196 1.9382741 -5.1274635 -42.528397 -343.76934 0 586200 -343.76935 -343.76935 0.24132203 0.95705682 -0.36441064 0.13131991 -343.76935 0 586300 -343.76935 -343.76935 0.16898686 0.033264913 0.54482639 -0.071130724 -343.76935 0 586400 -343.76935 -343.76935 0.00048253498 0.0041348865 0.0058962521 -0.0085835336 -343.76935 0 586500 -343.76935 -343.76935 0.037890015 0.071456775 0.058239462 -0.016026191 -343.76935 0 586597 -343.76935 -343.76935 0.03040081 0.031820982 0.029189311 0.030192136 -343.76935 0 Loop time of 0.433252 on 1 procs for 647 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.76647518 -343.769345554 -343.769345554 Force two-norm initial, final = 0.814957 6.62849e-05 Force max component initial, final = 0.680125 3.93965e-05 Final line search alpha, max atom move = 1 3.93965e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32135 | 0.32135 | 0.32135 | 0.0 | 74.17 Neigh | 0.051454 | 0.051454 | 0.051454 | 0.0 | 11.88 Comm | 0.012935 | 0.012935 | 0.012935 | 0.0 | 2.99 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.04 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.13 Other | | 0.04677 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 99 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586597 -343.79057 -343.79057 -137.20349 306.30647 -312.43901 -405.47794 -343.79057 0 586600 -343.79084 -343.79084 -15.638004 -86.369633 0.17081841 39.284804 -343.79084 0 586700 -343.79237 -343.79237 0.67541895 9.4287832 -14.398901 6.9963749 -343.79237 0 586800 -343.79239 -343.79239 -0.5367275 -0.58032455 0.04667762 -1.0765356 -343.79239 0 586900 -343.79239 -343.79239 0.27427224 0.62602174 0.12453656 0.072258423 -343.79239 0 587000 -343.79239 -343.79239 -0.0019282875 0.0048640328 -0.0065699549 -0.0040789405 -343.79239 0 587100 -343.79239 -343.79239 -0.0015304501 -0.00023285507 0.00027543703 -0.0046339324 -343.79239 0 587200 -343.79239 -343.79239 -0.001060653 -0.0013817601 -0.0010125062 -0.00078769256 -343.79239 0 587300 -343.79239 -343.79239 -2.9339438e-05 -0.00016788671 -0.000163307 0.0002431754 -343.79239 0 587400 -343.79239 -343.79239 -1.4541678e-08 5.2654825e-08 1.2790705e-07 -2.2418691e-07 -343.79239 0 587500 -343.79239 -343.79239 3.304123e-08 2.2010349e-07 -6.608839e-08 -5.489141e-08 -343.79239 0 587600 -343.79239 -343.79239 -8.0977694e-09 4.9828187e-09 -2.301051e-08 -6.2656172e-09 -343.79239 0 587679 -343.79239 -343.79239 -1.0426574e-09 2.8085251e-09 1.0287028e-10 -6.0393675e-09 -343.79239 0 Loop time of 0.545619 on 1 procs for 1082 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 = -343.790572522 -343.792389751 -343.792389751 Force two-norm initial, final = 0.752257 1.02009e-11 Force max component initial, final = 0.502174 7.48015e-12 Final line search alpha, max atom move = 1 7.48015e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43474 | 0.43474 | 0.43474 | 0.0 | 79.68 Neigh | 0.023325 | 0.023325 | 0.023325 | 0.0 | 4.27 Comm | 0.021789 | 0.021789 | 0.021789 | 0.0 | 3.99 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.06 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.19 Other | | 0.06436 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 587679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587679 -343.79049 -343.79049 3.7553505 475.76339 -260.0416 -204.45574 -343.79049 0 587700 -343.79116 -343.79116 25.934249 29.293523 38.763754 9.7454702 -343.79116 0 587800 -343.79124 -343.79124 -7.998744 -4.8472091 -6.8908129 -12.25821 -343.79124 0 587900 -343.79125 -343.79125 0.027661882 0.55737128 0.44755038 -0.92193602 -343.79125 0 588000 -343.79125 -343.79125 -0.22805778 -0.92725618 -0.84405279 1.0871356 -343.79125 0 588100 -343.79125 -343.79125 -3.9290506e-05 0.00089020233 0.0022784898 -0.0032865636 -343.79125 0 588200 -343.79125 -343.79125 -6.9829588e-06 2.568828e-05 -6.5478299e-05 1.8841143e-05 -343.79125 0 588300 -343.79125 -343.79125 1.4683966e-07 1.7762957e-06 -2.0176701e-06 6.8189344e-07 -343.79125 0 588400 -343.79125 -343.79125 1.4854933e-09 -8.074963e-10 2.2175683e-10 5.0422192e-09 -343.79125 0 588437 -343.79125 -343.79125 6.326558e-08 1.1645574e-07 6.0339823e-08 1.3001179e-08 -343.79125 0 Loop time of 0.502198 on 1 procs for 758 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.790489988 -343.791250321 -343.791250321 Force two-norm initial, final = 0.721591 1.63775e-10 Force max component initial, final = 0.589138 1.4412e-10 Final line search alpha, max atom move = 1 1.4412e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41411 | 0.41411 | 0.41411 | 0.0 | 82.46 Neigh | 0.024456 | 0.024456 | 0.024456 | 0.0 | 4.87 Comm | 0.01625 | 0.01625 | 0.01625 | 0.0 | 3.24 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.07 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.14 Other | | 0.04633 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 588437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588437 -343.76907 -343.76907 90.87389 435.48185 -212.86692 50.006738 -343.76907 0 588500 -343.76959 -343.76959 1.9788923 0.6861551 3.0686803 2.1818415 -343.76959 0 588600 -343.7696 -343.7696 -0.0063208159 0.37667627 0.059774825 -0.45541354 -343.7696 0 588700 -343.7696 -343.7696 0.26245017 -0.11388768 1.1241141 -0.22287591 -343.7696 0 588800 -343.76961 -343.76961 0.082996461 -0.50134429 0.65805824 0.092275428 -343.76961 0 588900 -343.76961 -343.76961 -0.030096346 -0.016821887 -0.072471188 -0.00099596361 -343.76961 0 589000 -343.76961 -343.76961 -0.0091072472 -0.00078066068 -0.020654825 -0.0058862557 -343.76961 0 589100 -343.76961 -343.76961 0.0044692277 0.0075439174 0.0041673628 0.0016964029 -343.76961 0 589200 -343.76961 -343.76961 9.4765821e-05 9.9247412e-05 0.00014115615 4.3893904e-05 -343.76961 0 589300 -343.76961 -343.76961 1.6274628e-07 -3.5805117e-06 -7.4433399e-06 1.151209e-05 -343.76961 0 589400 -343.76961 -343.76961 2.4477917e-09 -4.7560124e-08 4.0211757e-08 1.4691741e-08 -343.76961 0 589500 -343.76961 -343.76961 1.4489473e-10 9.256025e-10 5.868259e-10 -1.0777442e-09 -343.76961 0 589527 -343.76961 -343.76961 -2.3517033e-09 -1.3614183e-10 -1.6090281e-09 -5.3099399e-09 -343.76961 0 Loop time of 0.560003 on 1 procs for 1090 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 = -343.76907457 -343.769605509 -343.769605509 Force two-norm initial, final = 0.606896 7.51604e-12 Force max component initial, final = 0.539254 6.57609e-12 Final line search alpha, max atom move = 1 6.57609e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38812 | 0.38812 | 0.38812 | 0.0 | 69.31 Neigh | 0.014943 | 0.014943 | 0.014943 | 0.0 | 2.67 Comm | 0.021138 | 0.021138 | 0.021138 | 0.0 | 3.77 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.07 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.18 Other | | 0.1344 | | | 24.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 589527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589527 -343.73838 -343.73838 113.82428 251.5311 -191.30548 281.24722 -343.73838 0 589600 -343.73952 -343.73952 -4.434967 -14.427316 3.3811814 -2.2587662 -343.73952 0 589700 -343.73954 -343.73954 -1.2948449 -5.4153424 0.45808596 1.0727217 -343.73954 0 589800 -343.73954 -343.73954 0.45872309 0.31115037 0.55646178 0.50855713 -343.73954 0 589900 -343.73954 -343.73954 0.0020127268 0.018305893 -0.021896006 0.0096282935 -343.73954 0 589951 -343.73954 -343.73954 -0.00059426844 -0.0015852864 8.3600709e-05 -0.00028111964 -343.73954 0 Loop time of 0.240906 on 1 procs for 424 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.738384186 -343.739544902 -343.739544902 Force two-norm initial, final = 0.537656 2.18749e-06 Force max component initial, final = 0.3483 1.96295e-06 Final line search alpha, max atom move = 1 1.96295e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18521 | 0.18521 | 0.18521 | 0.0 | 76.88 Neigh | 0.0172 | 0.0172 | 0.0172 | 0.0 | 7.14 Comm | 0.010096 | 0.010096 | 0.010096 | 0.0 | 4.19 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.06 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.19 Other | | 0.02781 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 589951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589951 -343.70236 -343.70236 47.901507 -43.599339 -186.49871 373.80257 -343.70236 0 590000 -343.70385 -343.70385 -10.643736 -13.522561 1.3591981 -19.767845 -343.70385 0 590100 -343.70387 -343.70387 4.6657354 2.9796179 9.8391147 1.1784735 -343.70387 0 590200 -343.70387 -343.70387 0.16534143 0.10622552 0.10616867 0.28363009 -343.70387 0 590300 -343.70387 -343.70387 0.025316454 0.055638322 0.057661995 -0.037350954 -343.70387 0 590400 -343.70387 -343.70387 -0.00020524566 0.0014052642 0.0008695111 -0.0028905123 -343.70387 0 590442 -343.70387 -343.70387 -0.00048826253 -0.003736015 -0.0032302225 0.0055014499 -343.70387 0 Loop time of 0.285175 on 1 procs for 491 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.702358761 -343.703873958 -343.703873958 Force two-norm initial, final = 0.540495 1.57235e-05 Force max component initial, final = 0.462978 6.81249e-06 Final line search alpha, max atom move = 1 6.81249e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22046 | 0.22046 | 0.22046 | 0.0 | 77.31 Neigh | 0.022197 | 0.022197 | 0.022197 | 0.0 | 7.78 Comm | 0.011398 | 0.011398 | 0.011398 | 0.0 | 4.00 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.05 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.18 Other | | 0.03046 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 590442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590442 -343.64755 -343.64755 -16.074154 -334.84214 -148.30678 434.92646 -343.64755 0 590500 -343.64937 -343.64937 -4.5768437 -5.2650173 -2.6494464 -5.8160673 -343.64937 0 590600 -343.6494 -343.6494 0.25799133 0.49301062 0.77000329 -0.48903993 -343.6494 0 590700 -343.6494 -343.6494 1.274895 1.9603095 0.11586603 1.7485096 -343.6494 0 590800 -343.6494 -343.6494 -0.00094930624 0.018706235 0.081592073 -0.10314623 -343.6494 0 590900 -343.6494 -343.6494 -0.00035074276 -0.0037207244 0.0019639134 0.00070458275 -343.6494 0 591000 -343.6494 -343.6494 -2.4013825e-06 -1.0418879e-06 -4.0255188e-06 -2.1367408e-06 -343.6494 0 591100 -343.6494 -343.6494 -2.5072982e-08 -1.7066477e-08 -3.4918317e-09 -5.4660639e-08 -343.6494 0 591183 -343.6494 -343.6494 6.6809461e-09 1.5120223e-08 4.651249e-10 4.4574905e-09 -343.6494 0 Loop time of 0.404071 on 1 procs for 741 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.647554883 -343.649398181 -343.649398181 Force two-norm initial, final = 0.723538 2.00878e-11 Force max component initial, final = 0.538701 1.8734e-11 Final line search alpha, max atom move = 1 1.8734e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26412 | 0.26412 | 0.26412 | 0.0 | 65.37 Neigh | 0.021142 | 0.021142 | 0.021142 | 0.0 | 5.23 Comm | 0.015836 | 0.015836 | 0.015836 | 0.0 | 3.92 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.05 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.18 Other | | 0.102 | | | 25.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 591183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591183 -343.5648 -343.5648 -5.3367242 -454.10643 -107.04744 545.1437 -343.5648 0 591200 -343.56715 -343.56715 -116.22102 -149.73486 -183.17168 -15.75651 -343.56715 0 591300 -343.56747 -343.56747 -0.066890969 0.32583646 -0.35145633 -0.17505304 -343.56747 0 591400 -343.56747 -343.56747 -2.8728319 -2.3733748 -2.4433387 -3.8017821 -343.56747 0 591500 -343.56747 -343.56747 0.54548497 -0.72054568 2.2391056 0.11789499 -343.56747 0 591600 -343.56747 -343.56747 -0.035420978 -0.63828902 0.34885952 0.18316657 -343.56747 0 591700 -343.56747 -343.56747 -0.0233568 0.0088405932 -0.043445496 -0.035465497 -343.56747 0 591800 -343.56747 -343.56747 0.059700737 0.022498247 0.19118917 -0.034585203 -343.56747 0 591895 -343.56747 -343.56747 -0.037627356 -0.056127847 -0.011106564 -0.045647657 -343.56747 0 Loop time of 0.33173 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 = -343.564803708 -343.567474159 -343.567474159 Force two-norm initial, final = 0.910762 9.14715e-05 Force max component initial, final = 0.675184 6.95494e-05 Final line search alpha, max atom move = 1 6.95494e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25531 | 0.25531 | 0.25531 | 0.0 | 76.96 Neigh | 0.019267 | 0.019267 | 0.019267 | 0.0 | 5.81 Comm | 0.014273 | 0.014273 | 0.014273 | 0.0 | 4.30 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.06 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.21 Other | | 0.04198 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 591895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591895 -343.46295 -343.46295 10.946719 -463.59972 -120.98623 617.42611 -343.46295 0 591900 -343.46521 -343.46521 -218.34627 -261.86475 64.270399 -457.44446 -343.46521 0 592000 -343.46607 -343.46607 38.034816 41.265964 32.923375 39.915107 -343.46607 0 592100 -343.46609 -343.46609 -0.27615025 0.075654437 -0.13468146 -0.76942374 -343.46609 0 592200 -343.4661 -343.4661 -0.11013812 -0.089322838 -0.16691726 -0.07417427 -343.4661 0 592300 -343.4661 -343.4661 -0.28615163 -0.12855352 -0.53236076 -0.19754061 -343.4661 0 592400 -343.4661 -343.4661 -0.077418598 -0.10441099 -0.068785836 -0.059058967 -343.4661 0 592500 -343.4661 -343.4661 -0.0058106379 -0.026488203 0.017732178 -0.008675889 -343.4661 0 592600 -343.4661 -343.4661 -0.0081143134 -0.0076530232 -0.0088183092 -0.0078716079 -343.4661 0 592700 -343.4661 -343.4661 -0.00015443165 -0.00010158042 -0.00015705164 -0.0002046629 -343.4661 0 592800 -343.4661 -343.4661 -2.6591083e-08 2.7745063e-07 -2.5399235e-07 -1.0323153e-07 -343.4661 0 592900 -343.4661 -343.4661 -6.9700756e-09 -1.3566181e-08 4.9909753e-09 -1.2335021e-08 -343.4661 0 592903 -343.4661 -343.4661 6.515903e-09 8.7770568e-09 1.6714308e-09 9.0992214e-09 -343.4661 0 Loop time of 0.542899 on 1 procs for 1008 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.462951246 -343.466095596 -343.466095596 Force two-norm initial, final = 0.991555 1.67384e-11 Force max component initial, final = 0.764686 1.12648e-11 Final line search alpha, max atom move = 1 1.12648e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43898 | 0.43898 | 0.43898 | 0.0 | 80.86 Neigh | 0.02606 | 0.02606 | 0.02606 | 0.0 | 4.80 Comm | 0.019639 | 0.019639 | 0.019639 | 0.0 | 3.62 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.07 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.17 Other | | 0.05692 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592903 -343.4214 -343.4214 -16.766308 -26.924491 -267.88222 244.50779 -343.4214 0 593000 -343.42188 -343.42188 0.79866825 1.1068121 1.1032158 0.1859768 -343.42188 0 593100 -343.42189 -343.42189 1.3260836 0.60234695 2.1701882 1.2057157 -343.42189 0 593200 -343.42189 -343.42189 0.51443853 0.67140217 0.68797905 0.18393436 -343.42189 0 593300 -343.42189 -343.42189 -0.065201251 0.019291642 -0.23503605 0.020140652 -343.42189 0 593400 -343.42189 -343.42189 -0.0024399264 -0.0026986651 -0.0031287113 -0.0014924029 -343.42189 0 593407 -343.42189 -343.42189 0.0026144459 -0.0084859513 -0.0063559429 0.022685232 -343.42189 0 Loop time of 0.314109 on 1 procs for 504 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.421399106 -343.421888361 -343.421888361 Force two-norm initial, final = 0.45765 3.11394e-05 Force max component initial, final = 0.331777 2.80909e-05 Final line search alpha, max atom move = 1 2.80909e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23145 | 0.23145 | 0.23145 | 0.0 | 73.68 Neigh | 0.015103 | 0.015103 | 0.015103 | 0.0 | 4.81 Comm | 0.010252 | 0.010252 | 0.010252 | 0.0 | 3.26 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.04 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.14 Other | | 0.05673 | | | 18.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 593407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593407 -343.30728 -343.30728 -18.833286 -549.02792 -139.21163 631.7397 -343.30728 0 593500 -343.31038 -343.31038 2.9805355 0.50221935 2.3243025 6.1150845 -343.31038 0 593600 -343.31044 -343.31044 -4.3904022 -11.668718 -1.6712695 0.16878048 -343.31044 0 593700 -343.31044 -343.31044 -0.34436289 -0.5469393 -0.11187804 -0.37427133 -343.31044 0 593800 -343.31044 -343.31044 0.47416685 0.64591565 -0.12361218 0.90019707 -343.31044 0 593900 -343.31044 -343.31044 -0.091871984 -0.05013766 -0.098848505 -0.12662979 -343.31044 0 594000 -343.31044 -343.31044 0.01405513 0.01899361 0.016046172 0.0071256083 -343.31044 0 594100 -343.31044 -343.31044 -0.00010055976 -0.00033360657 -4.096618e-05 7.289346e-05 -343.31044 0 594166 -343.31044 -343.31044 -1.989292e-08 1.941703e-06 -2.3935514e-06 3.9216965e-07 -343.31044 0 Loop time of 1.31187 on 1 procs for 759 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.307276565 -343.310439748 -343.310439748 Force two-norm initial, final = 1.07231 5.57988e-09 Force max component initial, final = 0.782414 2.96424e-09 Final line search alpha, max atom move = 1 2.96424e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1169 | 1.1169 | 1.1169 | 0.0 | 85.14 Neigh | 0.1103 | 0.1103 | 0.1103 | 0.0 | 8.41 Comm | 0.018525 | 0.018525 | 0.018525 | 0.0 | 1.41 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.06 Other | | 0.06514 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594166 -343.20607 -343.20607 28.062327 -446.55692 -110.95519 641.69909 -343.20607 0 594200 -343.20891 -343.20891 8.9778492 11.70043 5.4826868 9.7504307 -343.20891 0 594300 -343.20911 -343.20911 1.9106885 -0.85549891 2.4788784 4.108686 -343.20911 0 594400 -343.20912 -343.20912 -1.5504765 1.7501174 -4.4765376 -1.9250091 -343.20912 0 594500 -343.20912 -343.20912 0.004761931 0.20199186 -0.20728994 0.019583874 -343.20912 0 594600 -343.20912 -343.20912 -0.11506773 -0.10921418 0.14019341 -0.37618241 -343.20912 0 594700 -343.20912 -343.20912 -0.016192244 -0.027156756 -0.029207665 0.0077876888 -343.20912 0 594800 -343.20912 -343.20912 -0.098048958 -0.048607827 0.032381502 -0.27792055 -343.20912 0 594900 -343.20912 -343.20912 -0.0017593345 -0.0037567827 0.0023444368 -0.0038656576 -343.20912 0 595000 -343.20912 -343.20912 -0.02673314 -0.028851396 -0.010331858 -0.041016167 -343.20912 0 595100 -343.20912 -343.20912 -0.027492302 -0.041714318 -0.016112759 -0.02464983 -343.20912 0 595166 -343.20912 -343.20912 -0.0083787366 -0.014521143 0.00088540562 -0.011500472 -343.20912 0 Loop time of 0.926894 on 1 procs for 1000 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.206069912 -343.209118358 -343.209118358 Force two-norm initial, final = 1.00088 2.44699e-05 Force max component initial, final = 0.79476 1.79931e-05 Final line search alpha, max atom move = 1 1.79931e-05 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79247 | 0.79247 | 0.79247 | 0.0 | 85.50 Neigh | 0.034799 | 0.034799 | 0.034799 | 0.0 | 3.75 Comm | 0.02022 | 0.02022 | 0.02022 | 0.0 | 2.18 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.04 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.10 Other | | 0.0781 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 595166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595166 -343.11872 -343.11872 79.501678 -325.5479 -69.849204 633.90214 -343.11872 0 595200 -343.1214 -343.1214 -34.680107 -28.163868 -7.7299548 -68.146499 -343.1214 0 595300 -343.12157 -343.12157 -27.112439 -41.444722 -30.242434 -9.6501609 -343.12157 0 595400 -343.12159 -343.12159 -0.69957017 -0.83148927 0.29686469 -1.5640859 -343.12159 0 595500 -343.1216 -343.1216 0.87201898 0.56911018 1.4234948 0.62345193 -343.1216 0 595600 -343.1216 -343.1216 -0.00028845888 -0.011281064 0.017503154 -0.0070874668 -343.1216 0 595699 -343.1216 -343.1216 -0.0001300587 -0.0015195603 0.0019174802 -0.000788096 -343.1216 0 Loop time of 0.934834 on 1 procs for 533 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.118724198 -343.121595934 -343.121595934 Force two-norm initial, final = 0.91118 3.25818e-06 Force max component initial, final = 0.785153 2.37514e-06 Final line search alpha, max atom move = 1 2.37514e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70821 | 0.70821 | 0.70821 | 0.0 | 75.76 Neigh | 0.060674 | 0.060674 | 0.060674 | 0.0 | 6.49 Comm | 0.094 | 0.094 | 0.094 | 0.0 | 10.06 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.06 Other | | 0.07127 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 111 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595699 -343.04731 -343.04731 104.67997 -224.13692 -46.094922 584.27174 -343.04731 0 595700 -343.04751 -343.04751 -210.39354 -249.7874 -183.22706 -198.16616 -343.04751 0 595800 -343.04971 -343.04971 -4.6479557 -1.6545022 6.9271611 -19.216526 -343.04971 0 595900 -343.04973 -343.04973 -1.7863241 -2.9825031 -3.1114354 0.73496617 -343.04973 0 596000 -343.04973 -343.04973 -0.80832529 -1.6524608 0.12873668 -0.9012518 -343.04973 0 596100 -343.04973 -343.04973 -0.27696618 -0.19889369 -0.30006531 -0.33193954 -343.04973 0 596200 -343.04973 -343.04973 -0.13809255 -0.12331055 -0.20671664 -0.084250465 -343.04973 0 596300 -343.04973 -343.04973 -0.09950258 -0.03916502 -0.10225733 -0.15708539 -343.04973 0 596400 -343.04973 -343.04973 -0.098141662 -0.11681727 -0.11239876 -0.065208957 -343.04973 0 596500 -343.04973 -343.04973 0.26794761 0.090399185 0.29355023 0.41989342 -343.04973 0 596600 -343.04973 -343.04973 0.0016656817 0.0036484742 -0.011848535 0.013197105 -343.04973 0 596700 -343.04973 -343.04973 0.0047788402 0.0094304386 0.0054540305 -0.00054794855 -343.04973 0 596800 -343.04973 -343.04973 0.00038304149 0.0015174839 -0.001121585 0.00075322559 -343.04973 0 596900 -343.04973 -343.04973 7.9407188e-08 2.0207668e-06 -2.7472718e-07 -1.5078181e-06 -343.04973 0 597000 -343.04973 -343.04973 -2.6267308e-08 -1.9216149e-08 -2.4525398e-08 -3.5060378e-08 -343.04973 0 597100 -343.04973 -343.04973 -3.946846e-08 -6.2324913e-08 -4.4814606e-08 -1.1265861e-08 -343.04973 0 597200 -343.04973 -343.04973 1.6043249e-09 5.7848191e-10 4.6858021e-09 -4.513094e-10 -343.04973 0 597247 -343.04973 -343.04973 -1.5845007e-09 -2.8056582e-09 -1.4131568e-09 -5.3468718e-10 -343.04973 0 Loop time of 1.51912 on 1 procs for 1548 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.047307963 -343.049728933 -343.049728933 Force two-norm initial, final = 0.800631 4.1476e-12 Force max component initial, final = 0.723765 3.47667e-12 Final line search alpha, max atom move = 1 3.47667e-12 Iterations, force evaluations = 1548 3096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1772 | 1.1772 | 1.1772 | 0.0 | 77.49 Neigh | 0.036829 | 0.036829 | 0.036829 | 0.0 | 2.42 Comm | 0.052524 | 0.052524 | 0.052524 | 0.0 | 3.46 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.03 Modify | 0.0017962 | 0.0017962 | 0.0017962 | 0.0 | 0.12 Other | | 0.2504 | | | 16.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597247 -342.99359 -342.99359 103.06377 -146.83962 -32.332603 488.36354 -342.99359 0 597300 -342.99522 -342.99522 -20.220109 17.722356 -49.1476 -29.235083 -342.99522 0 597400 -342.9953 -342.9953 6.4626275 14.267038 -5.554556 10.675401 -342.9953 0 597500 -342.9953 -342.9953 0.5224784 1.0940719 -0.81491253 1.2882758 -342.9953 0 597600 -342.9953 -342.9953 2.7602848 0.40371634 3.08524 4.7918981 -342.9953 0 597700 -342.9953 -342.9953 -0.34393964 -0.59133395 -0.38517673 -0.055308245 -342.9953 0 597800 -342.9953 -342.9953 -0.010883125 -0.020811045 -0.00084427731 -0.010994053 -342.9953 0 597900 -342.9953 -342.9953 -0.00058504381 -0.00090858757 0.0011142507 -0.0019607946 -342.9953 0 598000 -342.9953 -342.9953 6.9711025e-06 0.00017193986 0.00019492005 -0.0003459466 -342.9953 0 598100 -342.9953 -342.9953 4.7235433e-07 3.595978e-07 4.6933858e-07 5.8812661e-07 -342.9953 0 598200 -342.9953 -342.9953 2.2453953e-09 9.3831705e-09 8.8168852e-09 -1.146387e-08 -342.9953 0 598300 -342.9953 -342.9953 -5.2164571e-09 -4.9752793e-09 -5.3881857e-09 -5.2859062e-09 -342.9953 0 598317 -342.9953 -342.9953 5.6963271e-10 1.6338362e-09 2.2966737e-10 -1.546054e-10 -342.9953 0 Loop time of 1.06361 on 1 procs for 1070 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.99359348 -342.995299915 -342.995299915 Force two-norm initial, final = 0.653078 3.86691e-12 Force max component initial, final = 0.605045 2.02472e-12 Final line search alpha, max atom move = 1 2.02472e-12 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82172 | 0.82172 | 0.82172 | 0.0 | 77.26 Neigh | 0.022929 | 0.022929 | 0.022929 | 0.0 | 2.16 Comm | 0.13289 | 0.13289 | 0.13289 | 0.0 | 12.49 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.04 Modify | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.11 Other | | 0.08448 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 598317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598317 -342.95772 -342.95772 78.113377 -92.319837 -24.176366 350.83633 -342.95772 0 598400 -342.95863 -342.95863 3.1823229 3.8251217 4.0757205 1.6461263 -342.95863 0 598500 -342.95864 -342.95864 -0.58903188 -2.0912498 3.5716083 -3.2474542 -342.95864 0 598600 -342.95864 -342.95864 1.2619057 -0.31844521 1.4750555 2.6291068 -342.95864 0 598700 -342.95864 -342.95864 -0.25086381 -0.47616472 0.67414166 -0.95056838 -342.95864 0 598800 -342.95864 -342.95864 0.014534871 0.025607507 0.02356478 -0.0055676733 -342.95864 0 598900 -342.95864 -342.95864 5.8213486e-06 -5.4502949e-05 -4.2062679e-05 0.00011402967 -342.95864 0 599000 -342.95864 -342.95864 -1.4349209e-07 -1.6546618e-07 -2.4804384e-08 -2.4020569e-07 -342.95864 0 599002 -342.95864 -342.95864 1.610044e-06 2.2050942e-06 2.0316292e-06 5.934087e-07 -342.95864 0 Loop time of 0.550175 on 1 procs for 685 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.957724175 -342.95864169 -342.95864169 Force two-norm initial, final = 0.465549 3.79345e-09 Force max component initial, final = 0.434719 2.7328e-09 Final line search alpha, max atom move = 1 2.7328e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38908 | 0.38908 | 0.38908 | 0.0 | 70.72 Neigh | 0.092261 | 0.092261 | 0.092261 | 0.0 | 16.77 Comm | 0.016729 | 0.016729 | 0.016729 | 0.0 | 3.04 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.15 Other | | 0.05112 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 599002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599002 -342.93813 -342.93813 37.920777 -57.49678 -18.679978 189.93909 -342.93813 0 599100 -342.93842 -342.93842 -0.57641662 2.4101232 -4.5145343 0.3751613 -342.93842 0 599200 -342.93843 -342.93843 -2.8358521 -3.003512 -2.6902539 -2.8137903 -342.93843 0 599300 -342.93843 -342.93843 0.14233998 -0.07720679 0.44610025 0.058126489 -342.93843 0 599400 -342.93843 -342.93843 -0.064844285 0.028567189 -0.1469694 -0.076130643 -342.93843 0 599500 -342.93843 -342.93843 0.012063153 0.044260719 0.052224506 -0.060295765 -342.93843 0 599600 -342.93843 -342.93843 1.3332581e-06 -6.4699305e-05 -5.7765458e-05 0.00012646454 -342.93843 0 599700 -342.93843 -342.93843 2.879265e-07 1.7581156e-06 -3.1912084e-07 -5.7521526e-07 -342.93843 0 599800 -342.93843 -342.93843 1.4391974e-08 7.2506862e-09 2.3874894e-08 1.2050342e-08 -342.93843 0 599819 -342.93843 -342.93843 -2.5684977e-10 2.1423066e-08 2.2428924e-10 -2.2417905e-08 -342.93843 0 Loop time of 0.735228 on 1 procs for 817 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.938125123 -342.938428989 -342.938428989 Force two-norm initial, final = 0.256015 4.19296e-11 Force max component initial, final = 0.235377 2.77795e-11 Final line search alpha, max atom move = 1 2.77795e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57246 | 0.57246 | 0.57246 | 0.0 | 77.86 Neigh | 0.019158 | 0.019158 | 0.019158 | 0.0 | 2.61 Comm | 0.01811 | 0.01811 | 0.01811 | 0.0 | 2.46 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.11 Other | | 0.1245 | | | 16.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599819 -342.93338 -342.93338 7.9377159 -15.910489 -5.8879887 45.611626 -342.93338 0 599900 -342.93343 -342.93343 -4.3202238 -7.4961891 -2.2361036 -3.2283787 -342.93343 0 600000 -342.93343 -342.93343 0.71912049 0.90897609 1.7945741 -0.54618869 -342.93343 0 600100 -342.93343 -342.93343 -0.061910178 0.081492328 -0.17972569 -0.087497172 -342.93343 0 600200 -342.93343 -342.93343 0.020162817 0.023068783 -0.0086639241 0.046083593 -342.93343 0 600300 -342.93343 -342.93343 -0.00049091869 -0.00037136747 0.0028676323 -0.0039690209 -342.93343 0 600400 -342.93343 -342.93343 -4.5663791e-06 7.4556859e-06 -2.913553e-05 7.9807063e-06 -342.93343 0 600500 -342.93343 -342.93343 -8.0580912e-08 -6.3656341e-08 5.0460632e-08 -2.2854703e-07 -342.93343 0 600589 -342.93343 -342.93343 3.310756e-08 -3.0287185e-07 5.5894744e-07 -1.5675291e-07 -342.93343 0 Loop time of 0.88066 on 1 procs for 770 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.933377125 -342.93342811 -342.93342811 Force two-norm initial, final = 0.0662748 8.14773e-10 Force max component initial, final = 0.0565258 6.92703e-10 Final line search alpha, max atom move = 1 6.92703e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79845 | 0.79845 | 0.79845 | 0.0 | 90.66 Neigh | 0.0093219 | 0.0093219 | 0.0093219 | 0.0 | 1.06 Comm | 0.016603 | 0.016603 | 0.016603 | 0.0 | 1.89 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.10 Other | | 0.05525 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 600589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600589 -342.94318 -342.94318 -15.392281 30.535659 11.24685 -87.959353 -342.94318 0 600600 -342.94325 -342.94325 -5.5734357 -3.3876492 -2.5140727 -10.818585 -342.94325 0 600700 -342.94327 -342.94327 -1.2970862 -3.2825916 -2.8448568 2.2361899 -342.94327 0 600800 -342.94327 -342.94327 0.61711977 0.40107325 0.92815274 0.52213333 -342.94327 0 600900 -342.94327 -342.94327 0.091452845 0.18752568 0.061019204 0.025813652 -342.94327 0 601000 -342.94327 -342.94327 1.003568 0.65873825 1.448004 0.90396166 -342.94327 0 601100 -342.94327 -342.94327 0.037112516 0.048013954 0.058054075 0.0052695189 -342.94327 0 601200 -342.94327 -342.94327 0.019730655 0.032248607 0.05063939 -0.023696033 -342.94327 0 601248 -342.94327 -342.94327 0.0012287871 -0.017677595 -0.017879065 0.039243021 -342.94327 0 Loop time of 1.63082 on 1 procs for 659 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.943178058 -342.94327367 -342.94327367 Force two-norm initial, final = 0.121938 8.18746e-05 Force max component initial, final = 0.109008 4.8635e-05 Final line search alpha, max atom move = 1 4.8635e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5196 | 1.5196 | 1.5196 | 0.0 | 93.18 Neigh | 0.0093143 | 0.0093143 | 0.0093143 | 0.0 | 0.57 Comm | 0.015451 | 0.015451 | 0.015451 | 0.0 | 0.95 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.05 Other | | 0.08548 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 601248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601248 -342.9682 -342.9682 -45.945011 69.459363 22.545109 -229.83951 -342.9682 0 601300 -342.96863 -342.96863 -11.573089 -22.483054 9.4265363 -21.66275 -342.96863 0 601400 -342.96864 -342.96864 2.3018722 4.5239791 4.7161255 -2.3344879 -342.96864 0 601500 -342.96864 -342.96864 0.0055988492 0.0046648629 -0.020720381 0.032852066 -342.96864 0 601600 -342.96864 -342.96864 0.00021248961 0.0046814338 -0.00095489863 -0.0030890663 -342.96864 0 601607 -342.96864 -342.96864 0.0005416917 -0.0023799048 -0.0017766417 0.0057816216 -342.96864 0 Loop time of 1.64799 on 1 procs for 359 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.968203058 -342.968644049 -342.968644049 Force two-norm initial, final = 0.308979 1.07715e-05 Force max component initial, final = 0.284833 7.16536e-06 Final line search alpha, max atom move = 1 7.16536e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5906 | 1.5906 | 1.5906 | 0.0 | 96.52 Neigh | 0.024845 | 0.024845 | 0.024845 | 0.0 | 1.51 Comm | 0.0093694 | 0.0093694 | 0.0093694 | 0.0 | 0.57 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.02 Other | | 0.02267 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 601607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601607 -343.00986 -343.00986 -81.518267 104.61758 28.698242 -377.87062 -343.00986 0 601700 -343.01098 -343.01098 -14.797973 -23.30936 -9.5059657 -11.578594 -343.01098 0 601800 -343.01099 -343.01099 5.8701388 3.6885204 10.560409 3.3614872 -343.01099 0 601900 -343.01099 -343.01099 -1.2680071 -0.37685017 -1.5151436 -1.9120276 -343.01099 0 602000 -343.01099 -343.01099 0.020579517 -0.031827999 0.17405604 -0.080489489 -343.01099 0 602100 -343.01099 -343.01099 0.049312379 0.05612094 0.062942413 0.028873784 -343.01099 0 602200 -343.01099 -343.01099 0.11502374 0.1405475 -0.014310742 0.21883446 -343.01099 0 602300 -343.01099 -343.01099 0.028540911 0.053289169 0.042059144 -0.0097255806 -343.01099 0 602400 -343.01099 -343.01099 0.0027315894 0.0035725878 -0.00085798122 0.0054801616 -343.01099 0 602500 -343.01099 -343.01099 0.0065366947 0.0041323333 0.0087898513 0.0066878995 -343.01099 0 602525 -343.01099 -343.01099 -0.0032596262 -0.0070776198 9.8449832e-05 -0.0027997085 -343.01099 0 Loop time of 0.670786 on 1 procs for 918 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.00986266 -343.010988926 -343.010988926 Force two-norm initial, final = 0.502822 9.48617e-06 Force max component initial, final = 0.468252 8.76871e-06 Final line search alpha, max atom move = 1 8.76871e-06 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57775 | 0.57775 | 0.57775 | 0.0 | 86.13 Neigh | 0.02187 | 0.02187 | 0.02187 | 0.0 | 3.26 Comm | 0.019305 | 0.019305 | 0.019305 | 0.0 | 2.88 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.04 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.12 Other | | 0.05082 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602525 -343.06933 -343.06933 -97.889015 160.93781 38.855086 -493.45994 -343.06933 0 602600 -343.07116 -343.07116 -11.454692 -9.0948259 -6.2975581 -18.971692 -343.07116 0 602700 -343.07121 -343.07121 0.247738 -2.0912514 -0.28480853 3.1192739 -343.07121 0 602800 -343.07121 -343.07121 -0.012990061 -0.0027240907 0.030192946 -0.06643904 -343.07121 0 602900 -343.07121 -343.07121 -0.010164931 0.03589916 -0.04938475 -0.017009205 -343.07121 0 603000 -343.07121 -343.07121 -0.013134474 -0.0087668634 -0.017507134 -0.013129426 -343.07121 0 603100 -343.07121 -343.07121 -6.9290639e-05 -6.8323354e-05 -8.1324946e-05 -5.8223618e-05 -343.07121 0 603200 -343.07121 -343.07121 -4.1293803e-07 -2.715e-07 -5.3578793e-07 -4.3152616e-07 -343.07121 0 603289 -343.07121 -343.07121 1.7189026e-08 2.9582449e-08 8.1790486e-09 1.3805581e-08 -343.07121 0 Loop time of 0.496505 on 1 procs for 764 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.06933026 -343.071209145 -343.071209145 Force two-norm initial, final = 0.664578 5.36949e-11 Force max component initial, final = 0.611417 3.66435e-11 Final line search alpha, max atom move = 1 3.66435e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40361 | 0.40361 | 0.40361 | 0.0 | 81.29 Neigh | 0.029265 | 0.029265 | 0.029265 | 0.0 | 5.89 Comm | 0.016842 | 0.016842 | 0.016842 | 0.0 | 3.39 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.15 Other | | 0.04591 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 116 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603289 -343.14594 -343.14594 -85.661971 247.0202 55.333289 -559.3394 -343.14594 0 603300 -343.14777 -343.14777 -27.397664 -25.290541 -23.944538 -32.957914 -343.14777 0 603400 -343.14834 -343.14834 11.113076 8.9650593 15.892567 8.4816015 -343.14834 0 603500 -343.14839 -343.14839 -3.2813729 -2.3276436 -5.0113956 -2.5050795 -343.14839 0 603600 -343.14839 -343.14839 0.28519241 0.63123797 0.62460476 -0.4002655 -343.14839 0 603644 -343.14839 -343.14839 -0.054459665 -0.042623432 -0.06555245 -0.055203113 -343.14839 0 Loop time of 0.891082 on 1 procs for 355 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.145943842 -343.148391426 -343.148391426 Force two-norm initial, final = 0.782088 0.000170574 Force max component initial, final = 0.692945 8.12029e-05 Final line search alpha, max atom move = 1 8.12029e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26192 | 0.26192 | 0.26192 | 0.0 | 29.39 Neigh | 0.034084 | 0.034084 | 0.034084 | 0.0 | 3.82 Comm | 0.039484 | 0.039484 | 0.039484 | 0.0 | 4.43 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.05 Other | | 0.5551 | | | 62.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 130 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 : 603644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603644 -343.23787 -343.23787 -46.707812 358.53647 82.872514 -581.53242 -343.23787 0 603700 -343.24049 -343.24049 -9.8749336 -43.90835 -23.646601 37.930149 -343.24049 0 603800 -343.24061 -343.24061 -3.8870346 -13.993126 1.8380576 0.4939645 -343.24061 0 603900 -343.24062 -343.24062 -0.21937935 1.0337159 -2.6277009 0.93584695 -343.24062 0 604000 -343.24062 -343.24062 0.032810799 0.15756167 0.17054888 -0.22967815 -343.24062 0 604100 -343.24062 -343.24062 -0.0023558206 -0.0026740279 -0.002614377 -0.0017790567 -343.24062 0 604200 -343.24062 -343.24062 -1.7094467e-05 -2.2487397e-05 -9.9615176e-06 -1.8834485e-05 -343.24062 0 604300 -343.24062 -343.24062 -2.0007869e-07 -1.4454773e-09 -4.7067727e-07 -1.2811331e-07 -343.24062 0 604400 -343.24062 -343.24062 7.1608159e-09 1.2729425e-08 1.1619084e-08 -2.8660616e-09 -343.24062 0 604500 -343.24062 -343.24062 1.1595634e-09 -2.9628474e-09 -1.2696046e-09 7.7111422e-09 -343.24062 0 604542 -343.24062 -343.24062 2.8171833e-10 -8.2774043e-10 6.6650041e-10 1.006395e-09 -343.24062 0 Loop time of 2.66834 on 1 procs for 898 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.237868399 -343.240616494 -343.240616494 Force two-norm initial, final = 0.87337 2.27944e-12 Force max component initial, final = 0.720341 1.24695e-12 Final line search alpha, max atom move = 1 1.24695e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8064 | 1.8064 | 1.8064 | 0.0 | 67.70 Neigh | 0.11023 | 0.11023 | 0.11023 | 0.0 | 4.13 Comm | 0.29185 | 0.29185 | 0.29185 | 0.0 | 10.94 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.04 Other | | 0.4586 | | | 17.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 604542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604542 -343.34311 -343.34311 3.5043629 469.99791 118.9048 -578.38962 -343.34311 0 604600 -343.34586 -343.34586 -24.824449 -33.10375 -45.63327 4.2636737 -343.34586 0 604700 -343.34595 -343.34595 -6.8325406 -9.5858108 -6.0112614 -4.9005496 -343.34595 0 604800 -343.34597 -343.34597 -0.30989672 -0.26667199 -0.27084434 -0.39217383 -343.34597 0 604900 -343.34597 -343.34597 0.041515523 0.28665694 -0.18323672 0.021126346 -343.34597 0 604958 -343.34597 -343.34597 0.0035348491 0.0029493183 0.012413132 -0.0047579029 -343.34597 0 Loop time of 0.479097 on 1 procs for 416 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.343113722 -343.345966811 -343.345966811 Force two-norm initial, final = 0.953921 3.15172e-05 Force max component initial, final = 0.716375 1.53749e-05 Final line search alpha, max atom move = 1 1.53749e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32182 | 0.32182 | 0.32182 | 0.0 | 67.17 Neigh | 0.061984 | 0.061984 | 0.061984 | 0.0 | 12.94 Comm | 0.011172 | 0.011172 | 0.011172 | 0.0 | 2.33 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.09 Other | | 0.08361 | | | 17.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 128 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604958 -343.4559 -343.4559 17.788246 518.9322 125.72287 -591.29033 -343.4559 0 605000 -343.4588 -343.4588 27.514268 1.6086065 34.671135 46.263064 -343.4588 0 605100 -343.45898 -343.45898 2.7032041 0.64471796 4.3965533 3.068341 -343.45898 0 605200 -343.45898 -343.45898 0.37075634 0.448145 0.36756942 0.2965546 -343.45898 0 605300 -343.45898 -343.45898 -0.0020581982 -0.027813039 0.018296579 0.0033418661 -343.45898 0 605327 -343.45898 -343.45898 0.010934385 -0.014246348 -0.02421913 0.071268632 -343.45898 0 Loop time of 0.394714 on 1 procs for 369 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.455904262 -343.458982683 -343.458982683 Force two-norm initial, final = 1.00609 9.56958e-05 Force max component initial, final = 0.73232 8.83061e-05 Final line search alpha, max atom move = 1 8.83061e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30171 | 0.30171 | 0.30171 | 0.0 | 76.44 Neigh | 0.03151 | 0.03151 | 0.03151 | 0.0 | 7.98 Comm | 0.0092938 | 0.0092938 | 0.0092938 | 0.0 | 2.35 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.04 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.10 Other | | 0.05163 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 605327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605327 -343.56417 -343.56417 -14.568013 481.13578 93.134178 -617.97399 -343.56417 0 605400 -343.56748 -343.56748 -58.465028 25.717263 -126.23352 -74.878827 -343.56748 0 605500 -343.56755 -343.56755 -0.31187816 -0.44982308 -0.44923306 -0.036578355 -343.56755 0 605600 -343.56756 -343.56756 0.018852241 0.43426656 -1.4550397 1.0773298 -343.56756 0 605700 -343.56756 -343.56756 0.45273599 0.54342492 0.25316205 0.56162099 -343.56756 0 605800 -343.56756 -343.56756 0.036070982 0.043590963 0.019927847 0.044694136 -343.56756 0 605900 -343.56756 -343.56756 0.042848067 0.02834277 0.054578148 0.045623282 -343.56756 0 605953 -343.56756 -343.56756 -0.011719305 0.003437911 -0.032566415 -0.0060294119 -343.56756 0 Loop time of 0.403316 on 1 procs for 626 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.564165601 -343.567555301 -343.567555301 Force two-norm initial, final = 0.998555 4.21387e-05 Force max component initial, final = 0.765363 4.03377e-05 Final line search alpha, max atom move = 1 4.03377e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31179 | 0.31179 | 0.31179 | 0.0 | 77.31 Neigh | 0.027496 | 0.027496 | 0.027496 | 0.0 | 6.82 Comm | 0.012619 | 0.012619 | 0.012619 | 0.0 | 3.13 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.05 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.14 Other | | 0.05064 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 605953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605953 -343.65318 -343.65318 -3.3265683 458.29355 95.584633 -563.85789 -343.65318 0 606000 -343.65601 -343.65601 -62.67115 -67.136216 -31.417102 -89.460132 -343.65601 0 606100 -343.65614 -343.65614 -0.76486528 -1.1298794 -1.0050268 -0.15968963 -343.65614 0 606200 -343.65615 -343.65615 -0.077077407 0.042685715 0.094450801 -0.36836874 -343.65615 0 606300 -343.65615 -343.65615 -0.0034559004 0.020791789 -0.14314057 0.11198108 -343.65615 0 606400 -343.65615 -343.65615 0.0036970235 0.022002566 -0.011557105 0.00064560953 -343.65615 0 606500 -343.65615 -343.65615 0.012078051 0.016910622 0.0034342002 0.01588933 -343.65615 0 606600 -343.65615 -343.65615 -0.028250176 -0.020023083 -0.036404815 -0.028322629 -343.65615 0 606659 -343.65615 -343.65615 0.0044167787 -0.033416134 -0.027381288 0.074047758 -343.65615 0 Loop time of 0.391401 on 1 procs for 706 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.653183456 -343.656154616 -343.656154616 Force two-norm initial, final = 0.927569 0.00010702 Force max component initial, final = 0.698337 9.17498e-05 Final line search alpha, max atom move = 1 9.17498e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3058 | 0.3058 | 0.3058 | 0.0 | 78.13 Neigh | 0.027283 | 0.027283 | 0.027283 | 0.0 | 6.97 Comm | 0.014959 | 0.014959 | 0.014959 | 0.0 | 3.82 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.05 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.16 Other | | 0.04252 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 606659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606659 -343.7178 -343.7178 -23.000356 276.26947 152.85448 -498.12501 -343.7178 0 606700 -343.72012 -343.72012 -118.23068 -170.59414 -102.44126 -81.65665 -343.72012 0 606800 -343.72026 -343.72026 -5.9077752 -4.9089351 -5.921716 -6.8926744 -343.72026 0 606900 -343.72026 -343.72026 -0.68223852 -0.054948045 -0.11685636 -1.8749112 -343.72026 0 607000 -343.72026 -343.72026 -0.46133421 0.57460846 -1.2407971 -0.71781395 -343.72026 0 607100 -343.72026 -343.72026 -0.077390788 -0.07997403 -0.099845706 -0.052352628 -343.72026 0 607200 -343.72026 -343.72026 -0.003579116 -0.0022588044 0.0018811746 -0.010359718 -343.72026 0 607231 -343.72026 -343.72026 9.7666274e-05 2.5975114e-05 5.593037e-05 0.00021109334 -343.72026 0 Loop time of 0.280219 on 1 procs for 572 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.71779875 -343.720262603 -343.720262603 Force two-norm initial, final = 0.749379 2.83691e-07 Force max component initial, final = 0.616936 2.61537e-07 Final line search alpha, max atom move = 1 2.61537e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21455 | 0.21455 | 0.21455 | 0.0 | 76.56 Neigh | 0.018457 | 0.018457 | 0.018457 | 0.0 | 6.59 Comm | 0.011943 | 0.011943 | 0.011943 | 0.0 | 4.26 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.09 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.20 Other | | 0.03444 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 607231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607231 -343.76848 -343.76848 -117.27538 -91.40754 224.30974 -484.72834 -343.76848 0 607300 -343.77094 -343.77094 -4.8359567 -9.180497 -9.3471988 4.0198255 -343.77094 0 607400 -343.77099 -343.77099 -0.37531151 0.10810273 -0.28586469 -0.94817258 -343.77099 0 607500 -343.77099 -343.77099 0.82776425 0.96503849 1.2533757 0.26487855 -343.77099 0 607600 -343.77099 -343.77099 -0.97761039 -1.451843 0.75225965 -2.2332478 -343.77099 0 607700 -343.77099 -343.77099 -0.010849599 -0.1398231 0.086641238 0.020633066 -343.77099 0 607800 -343.77099 -343.77099 0.011533145 -0.13769536 0.135531 0.036763794 -343.77099 0 607900 -343.77099 -343.77099 0.03465635 -0.1637147 -0.041601824 0.30928558 -343.77099 0 608000 -343.77099 -343.77099 0.019821866 0.014499196 0.011728991 0.03323741 -343.77099 0 608100 -343.77099 -343.77099 -0.0029786098 -0.0065464349 -0.0018746863 -0.00051470813 -343.77099 0 608200 -343.77099 -343.77099 -4.9351642e-06 -6.8440847e-05 0.0001196336 -6.599825e-05 -343.77099 0 608238 -343.77099 -343.77099 8.1581157e-06 4.9458339e-06 7.2859117e-06 1.2242602e-05 -343.77099 0 Loop time of 0.69033 on 1 procs for 1007 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.768477054 -343.770992456 -343.770992456 Force two-norm initial, final = 0.690513 2.42209e-08 Force max component initial, final = 0.600326 1.51651e-08 Final line search alpha, max atom move = 1 1.51651e-08 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53637 | 0.53637 | 0.53637 | 0.0 | 77.70 Neigh | 0.025635 | 0.025635 | 0.025635 | 0.0 | 3.71 Comm | 0.021566 | 0.021566 | 0.021566 | 0.0 | 3.12 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.06 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.14 Other | | 0.1054 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 608238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608238 -343.81302 -343.81302 -192.58208 -415.56173 257.55988 -419.74441 -343.81302 0 608300 -343.81496 -343.81496 -22.742261 -39.689386 -27.767954 -0.7694436 -343.81496 0 608400 -343.81502 -343.81502 -0.82687489 -1.456748 -0.70157946 -0.32229722 -343.81502 0 608500 -343.81503 -343.81503 0.74869674 1.1459491 -0.43821014 1.5383513 -343.81503 0 608600 -343.81503 -343.81503 -0.062403462 -0.088731029 0.097061648 -0.19554101 -343.81503 0 608670 -343.81503 -343.81503 -0.036962935 -0.063823974 0.023986696 -0.071051529 -343.81503 0 Loop time of 0.598758 on 1 procs for 432 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.813020786 -343.815026331 -343.815026331 Force two-norm initial, final = 0.810335 0.000123255 Force max component initial, final = 0.519772 8.79864e-05 Final line search alpha, max atom move = 1 8.79864e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49955 | 0.49955 | 0.49955 | 0.0 | 83.43 Neigh | 0.022455 | 0.022455 | 0.022455 | 0.0 | 3.75 Comm | 0.014492 | 0.014492 | 0.014492 | 0.0 | 2.42 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.09 Other | | 0.06158 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 608670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608670 -343.84096 -343.84096 -142.5266 -547.87642 284.13479 -163.83818 -343.84096 0 608700 -343.84186 -343.84186 -9.3119054 -13.544152 -15.957885 1.5663203 -343.84186 0 608800 -343.84192 -343.84192 1.7885725 5.4584265 -3.6799764 3.5872673 -343.84192 0 608900 -343.84193 -343.84193 -2.1170991 -4.0377308 -1.6691223 -0.64444432 -343.84193 0 609000 -343.84194 -343.84194 0.027473119 0.24634269 0.24681202 -0.41073535 -343.84194 0 609100 -343.84194 -343.84194 0.0057794331 0.01071189 0.013056763 -0.0064303543 -343.84194 0 609200 -343.84194 -343.84194 4.5706066e-05 0.00021699417 8.1512966e-05 -0.00016138894 -343.84194 0 609300 -343.84194 -343.84194 1.5852691e-05 1.4662197e-05 1.735585e-05 1.5540026e-05 -343.84194 0 609332 -343.84194 -343.84194 1.7185685e-07 1.880928e-06 -1.4708928e-06 1.0553536e-07 -343.84194 0 Loop time of 0.699112 on 1 procs for 662 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.840963731 -343.841935419 -343.841935419 Force two-norm initial, final = 0.795701 3.55816e-09 Force max component initial, final = 0.678311 2.32977e-09 Final line search alpha, max atom move = 1 2.32977e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52615 | 0.52615 | 0.52615 | 0.0 | 75.26 Neigh | 0.015979 | 0.015979 | 0.015979 | 0.0 | 2.29 Comm | 0.022893 | 0.022893 | 0.022893 | 0.0 | 3.27 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.04 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.11 Other | | 0.1331 | | | 19.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 609332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609332 -343.84104 -343.84104 16.828064 -469.99772 332.97929 187.50262 -343.84104 0 609400 -343.84202 -343.84202 2.9424403 1.562982 0.64880408 6.6155347 -343.84202 0 609500 -343.84204 -343.84204 -1.3320413 0.71350007 -1.5538537 -3.1557704 -343.84204 0 609600 -343.84204 -343.84204 0.37818039 0.31357844 0.25690859 0.56405413 -343.84204 0 609700 -343.84204 -343.84204 0.27441032 0.2423486 0.36099059 0.21989178 -343.84204 0 609800 -343.84204 -343.84204 -0.0015708616 0.018083926 0.0093634117 -0.032159922 -343.84204 0 609900 -343.84204 -343.84204 -0.032368885 -0.060929004 0.038641917 -0.074819569 -343.84204 0 610000 -343.84204 -343.84204 -0.038879096 -0.039445766 -0.046631433 -0.03056009 -343.84204 0 610100 -343.84204 -343.84204 -0.0068386688 -0.017074085 -0.0093777507 0.0059358291 -343.84204 0 610158 -343.84204 -343.84204 -0.00015115487 -3.25512e-05 -0.0002620528 -0.00015886061 -343.84204 0 Loop time of 0.800687 on 1 procs for 826 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.841042804 -343.84203903 -343.84203903 Force two-norm initial, final = 0.756867 4.91122e-07 Force max component initial, final = 0.58182 3.24248e-07 Final line search alpha, max atom move = 1 3.24248e-07 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61046 | 0.61046 | 0.61046 | 0.0 | 76.24 Neigh | 0.031042 | 0.031042 | 0.031042 | 0.0 | 3.88 Comm | 0.033963 | 0.033963 | 0.033963 | 0.0 | 4.24 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.04 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.11 Other | | 0.124 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 610158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610158 -343.81389 -343.81389 202.36019 -246.71002 386.93461 466.85597 -343.81389 0 610200 -343.81616 -343.81616 6.6127314 9.3169946 -10.317374 20.838574 -343.81616 0 610300 -343.81624 -343.81624 1.0848926 1.6312928 0.17690722 1.4464777 -343.81624 0 610400 -343.81624 -343.81624 -1.0567612 -0.56789157 -0.90514245 -1.6972496 -343.81624 0 610500 -343.81624 -343.81624 0.10255156 0.18863288 0.29883872 -0.17981691 -343.81624 0 610600 -343.81624 -343.81624 -0.0011170571 -4.8389438e-05 -0.001253709 -0.0020490728 -343.81624 0 610611 -343.81624 -343.81624 0.0028188545 0.003173567 0.00017793209 0.0051050645 -343.81624 0 Loop time of 0.51737 on 1 procs for 453 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.813892314 -343.816243815 -343.816243815 Force two-norm initial, final = 0.830002 7.51722e-06 Force max component initial, final = 0.577943 6.31953e-06 Final line search alpha, max atom move = 1 6.31953e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34755 | 0.34755 | 0.34755 | 0.0 | 67.18 Neigh | 0.037138 | 0.037138 | 0.037138 | 0.0 | 7.18 Comm | 0.064521 | 0.064521 | 0.064521 | 0.0 | 12.47 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.11 Other | | 0.06748 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 610611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610611 -343.76741 -343.76741 347.31469 -39.542452 430.63809 650.84842 -343.76741 0 610700 -343.7712 -343.7712 -6.8129399 -15.879736 -6.1061119 1.5470282 -343.7712 0 610800 -343.77123 -343.77123 0.20514915 0.32165993 0.24197306 0.05181444 -343.77123 0 610900 -343.77124 -343.77124 -0.62513921 -0.60827583 -0.76106703 -0.50607478 -343.77124 0 611000 -343.77124 -343.77124 0.16060489 0.27129831 0.13179786 0.078718506 -343.77124 0 611100 -343.77124 -343.77124 0.010324269 -0.0092003397 0.0012720809 0.038901067 -343.77124 0 611200 -343.77124 -343.77124 0.0050101959 -0.0036376538 0.014698047 0.0039701944 -343.77124 0 611300 -343.77124 -343.77124 0.0032087721 0.001365954 0.00026854768 0.0079918147 -343.77124 0 611400 -343.77124 -343.77124 -1.6766454e-05 -1.8308183e-05 -1.40161e-05 -1.7975078e-05 -343.77124 0 611438 -343.77124 -343.77124 1.7278626e-06 2.4968835e-06 8.3780926e-07 1.8488952e-06 -343.77124 0 Loop time of 0.804242 on 1 procs for 827 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.767412413 -343.7712355 -343.7712355 Force two-norm initial, final = 0.995681 4.05566e-09 Force max component initial, final = 0.805867 3.09359e-09 Final line search alpha, max atom move = 1 3.09359e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57894 | 0.57894 | 0.57894 | 0.0 | 71.99 Neigh | 0.078347 | 0.078347 | 0.078347 | 0.0 | 9.74 Comm | 0.018155 | 0.018155 | 0.018155 | 0.0 | 2.26 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.03 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.10 Other | | 0.1278 | | | 15.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 611438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611438 -343.70992 -343.70992 341.89433 -8.6347441 364.88072 669.437 -343.70992 0 611500 -343.71361 -343.71361 0.71965531 7.9078671 13.829732 -19.578634 -343.71361 0 611600 -343.71375 -343.71375 -28.429812 -36.592287 -3.5225777 -45.174571 -343.71375 0 611700 -343.71377 -343.71377 -0.99302148 -1.4147018 -5.9475883 4.3832257 -343.71377 0 611800 -343.71377 -343.71377 -0.18736792 -0.25993466 -0.11700377 -0.18516533 -343.71377 0 611900 -343.71377 -343.71377 -0.074622779 -0.10351017 -0.027678258 -0.092679914 -343.71377 0 612000 -343.71377 -343.71377 -0.083884907 -0.023586598 -0.10842922 -0.11963891 -343.71377 0 612100 -343.71377 -343.71377 -0.064144947 -0.063807766 -0.038361656 -0.090265419 -343.71377 0 612200 -343.71377 -343.71377 0.0002632407 0.0074830934 -0.0077721511 0.0010787799 -343.71377 0 612300 -343.71377 -343.71377 1.4545964e-05 4.9793336e-05 4.5097927e-05 -5.1253371e-05 -343.71377 0 612400 -343.71377 -343.71377 1.788931e-06 9.9369444e-07 1.4062174e-06 2.9668812e-06 -343.71377 0 612419 -343.71377 -343.71377 -1.880153e-05 -1.8914327e-05 -2.5347921e-05 -1.2142341e-05 -343.71377 0 Loop time of 1.03464 on 1 procs for 981 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.709920333 -343.713769409 -343.713769409 Force two-norm initial, final = 0.973358 4.22349e-08 Force max component initial, final = 0.829147 3.13967e-08 Final line search alpha, max atom move = 1 3.13967e-08 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76754 | 0.76754 | 0.76754 | 0.0 | 74.18 Neigh | 0.085263 | 0.085263 | 0.085263 | 0.0 | 8.24 Comm | 0.047125 | 0.047125 | 0.047125 | 0.0 | 4.55 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.04 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.11 Other | | 0.1332 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 130 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612419 -343.64744 -343.64744 161.62479 -180.26481 161.12497 504.01422 -343.64744 0 612500 -343.64969 -343.64969 -8.1029241 -16.161284 -13.814627 5.6671385 -343.64969 0 612600 -343.64972 -343.64972 -2.733096 -2.8179218 -0.84588544 -4.5354808 -343.64972 0 612700 -343.64972 -343.64972 -1.5824012 -1.4042122 -0.93422395 -2.4087675 -343.64972 0 612800 -343.64972 -343.64972 -0.078307028 -0.16530838 -0.049832742 -0.019779968 -343.64972 0 612900 -343.64972 -343.64972 0.00055614348 -8.7552881e-05 -0.0020366313 0.0037926147 -343.64972 0 613000 -343.64972 -343.64972 0.00059847214 0.00025888627 0.00050958331 0.0010269468 -343.64972 0 613100 -343.64972 -343.64972 2.3837912e-05 1.691039e-05 1.9664103e-05 3.4939243e-05 -343.64972 0 613166 -343.64972 -343.64972 1.7091885e-06 1.4854559e-06 1.3185844e-06 2.3235251e-06 -343.64972 0 Loop time of 0.455593 on 1 procs for 747 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 = -343.647437089 -343.649720467 -343.649720467 Force two-norm initial, final = 0.715603 4.13586e-09 Force max component initial, final = 0.624458 2.87843e-09 Final line search alpha, max atom move = 1 2.87843e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33649 | 0.33649 | 0.33649 | 0.0 | 73.86 Neigh | 0.031427 | 0.031427 | 0.031427 | 0.0 | 6.90 Comm | 0.021823 | 0.021823 | 0.021823 | 0.0 | 4.79 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.07 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.20 Other | | 0.06465 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 613166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613166 -343.5844 -343.5844 -57.796792 -374.10411 -80.947767 281.6615 -343.5844 0 613200 -343.58516 -343.58516 -20.530362 7.8503854 -45.646062 -23.79541 -343.58516 0 613300 -343.58523 -343.58523 0.42961302 0.15796225 0.048639588 1.0822372 -343.58523 0 613400 -343.58524 -343.58524 -0.17313881 -0.38263841 0.55009801 -0.68687605 -343.58524 0 613500 -343.58524 -343.58524 -0.28290043 -0.34939604 -0.09960804 -0.3996972 -343.58524 0 613600 -343.58524 -343.58524 -0.00044968474 0.022802239 0.01358755 -0.037738843 -343.58524 0 613700 -343.58524 -343.58524 0.00042571733 -0.0082052133 0.004128475 0.0053538903 -343.58524 0 613800 -343.58524 -343.58524 -0.032826115 -0.03491201 -0.026862781 -0.036703553 -343.58524 0 613900 -343.58524 -343.58524 6.3749978e-06 0.0002606582 -0.00063728558 0.00039575237 -343.58524 0 613998 -343.58524 -343.58524 6.4442149e-08 5.359813e-07 -3.0342096e-07 -3.9233886e-08 -343.58524 0 Loop time of 0.676252 on 1 procs for 832 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.584402389 -343.585237013 -343.585237013 Force two-norm initial, final = 0.598051 7.80807e-10 Force max component initial, final = 0.463575 6.64335e-10 Final line search alpha, max atom move = 1 6.64335e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51376 | 0.51376 | 0.51376 | 0.0 | 75.97 Neigh | 0.02985 | 0.02985 | 0.02985 | 0.0 | 4.41 Comm | 0.023665 | 0.023665 | 0.023665 | 0.0 | 3.50 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.06 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.15 Other | | 0.1076 | | | 15.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 613998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613998 -343.5258 -343.5258 -161.04353 -431.44979 -202.20356 150.52275 -343.5258 0 614000 -343.52591 -343.52591 -70.924487 -104.07963 -51.885346 -56.808485 -343.52591 0 614100 -343.52607 -343.52607 -1.6676859 -2.0876415 -2.8227898 -0.092626359 -343.52607 0 614200 -343.52607 -343.52607 -0.25481049 -0.3264893 -0.21551673 -0.22242545 -343.52607 0 614300 -343.52607 -343.52607 -0.20855217 -0.22479097 -0.19798928 -0.20287625 -343.52607 0 614370 -343.52607 -343.52607 -0.015142795 0.021684873 -0.032551457 -0.034561801 -343.52607 0 Loop time of 0.223083 on 1 procs for 372 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.525796057 -343.526069566 -343.526069566 Force two-norm initial, final = 0.621297 9.31183e-05 Force max component initial, final = 0.534609 4.28101e-05 Final line search alpha, max atom move = 1 4.28101e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15912 | 0.15912 | 0.15912 | 0.0 | 71.33 Neigh | 0.018632 | 0.018632 | 0.018632 | 0.0 | 8.35 Comm | 0.01358 | 0.01358 | 0.01358 | 0.0 | 6.09 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.09 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.20 Other | | 0.03111 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 614370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614370 -343.47664 -343.47664 -144.43426 -356.16365 -192.00689 114.86775 -343.47664 0 614400 -343.4768 -343.4768 -3.3637457 -20.630813 2.2781871 8.2613889 -343.4768 0 614500 -343.4768 -343.4768 0.92529452 1.1591801 0.2108072 1.4058963 -343.4768 0 614600 -343.4768 -343.4768 -0.11224897 -0.17449476 -0.044154019 -0.11809812 -343.4768 0 614700 -343.4768 -343.4768 -0.023680752 0.055767746 -0.07615849 -0.050651511 -343.4768 0 614709 -343.4768 -343.4768 -0.037749923 0.0083035572 -0.089761359 -0.031791967 -343.4768 0 Loop time of 0.185403 on 1 procs for 339 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 = -343.47663972 -343.476803809 -343.476803809 Force two-norm initial, final = 0.522526 0.000125734 Force max component initial, final = 0.441257 0.0001112 Final line search alpha, max atom move = 1 0.0001112 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14001 | 0.14001 | 0.14001 | 0.0 | 75.51 Neigh | 0.011155 | 0.011155 | 0.011155 | 0.0 | 6.02 Comm | 0.0082574 | 0.0082574 | 0.0082574 | 0.0 | 4.45 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.07 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.19 Other | | 0.0255 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 614709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614709 -343.44179 -343.44179 -91.257509 -232.01202 -139.60343 97.842927 -343.44179 0 614800 -343.44189 -343.44189 -4.4364986 2.6924736 -5.8055719 -10.196398 -343.44189 0 614900 -343.44189 -343.44189 -0.074308322 0.10809187 -0.057920991 -0.27309585 -343.44189 0 615000 -343.44189 -343.44189 -0.061161585 0.17314321 -0.076302258 -0.2803257 -343.44189 0 615100 -343.44189 -343.44189 -0.0040613224 -0.017658897 -0.002645572 0.008120502 -343.44189 0 615200 -343.44189 -343.44189 0.0045109609 0.0040216457 0.0074725952 0.0020386417 -343.44189 0 615300 -343.44189 -343.44189 0.00023965424 0.0033139224 -0.0019067456 -0.00068821405 -343.44189 0 615310 -343.44189 -343.44189 0.00043395457 -0.0021312988 0.0015284749 0.0019046876 -343.44189 0 Loop time of 0.320975 on 1 procs for 601 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 = -343.441786224 -343.441888831 -343.441888831 Force two-norm initial, final = 0.358176 4.65671e-06 Force max component initial, final = 0.287406 2.64031e-06 Final line search alpha, max atom move = 1 2.64031e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25159 | 0.25159 | 0.25159 | 0.0 | 78.38 Neigh | 0.0074301 | 0.0074301 | 0.0074301 | 0.0 | 2.31 Comm | 0.01431 | 0.01431 | 0.01431 | 0.0 | 4.46 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.09 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.22 Other | | 0.04663 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 615310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615310 -343.42519 -343.42519 -35.923818 -100.17198 -69.154223 61.554748 -343.42519 0 615400 -343.42523 -343.42523 0.0084057187 -0.090882655 -0.092386065 0.20848588 -343.42523 0 615500 -343.42523 -343.42523 0.1713087 -0.028961044 0.53146038 0.011426762 -343.42523 0 615600 -343.42523 -343.42523 0.056584069 0.19587384 -0.081603855 0.055482225 -343.42523 0 615695 -343.42523 -343.42523 -0.0084255526 -0.040494359 -0.025770815 0.040988516 -343.42523 0 Loop time of 0.200857 on 1 procs for 385 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 = -343.425190447 -343.425230602 -343.425230602 Force two-norm initial, final = 0.170393 7.95537e-05 Force max component initial, final = 0.124078 5.07656e-05 Final line search alpha, max atom move = 1 5.07656e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15503 | 0.15503 | 0.15503 | 0.0 | 77.18 Neigh | 0.0095713 | 0.0095713 | 0.0095713 | 0.0 | 4.77 Comm | 0.0088353 | 0.0088353 | 0.0088353 | 0.0 | 4.40 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.05 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.19 Other | | 0.02693 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615695 -343.42869 -343.42869 10.219943 19.252082 14.66867 -3.2609228 -343.42869 0 615700 -343.42869 -343.42869 -26.87442 14.942209 1.3449474 -96.910416 -343.42869 0 615800 -343.4287 -343.4287 -0.33683401 -0.35059727 -0.25456278 -0.40534197 -343.4287 0 615900 -343.4287 -343.4287 -0.57872131 -0.93967082 -0.37687894 -0.41961416 -343.4287 0 616000 -343.4287 -343.4287 0.02297175 0.035307987 0.034250405 -0.00064314224 -343.4287 0 616100 -343.4287 -343.4287 0.075454999 0.092180764 0.035193591 0.098990641 -343.4287 0 616200 -343.4287 -343.4287 0.0032180018 0.0053071099 0.0021209036 0.002225992 -343.4287 0 616300 -343.4287 -343.4287 0.00076710051 0.00074097515 0.0007874301 0.00077289628 -343.4287 0 616400 -343.4287 -343.4287 -2.8430755e-06 -6.467577e-05 5.6421161e-06 5.0504428e-05 -343.4287 0 616436 -343.4287 -343.4287 -0.0001439949 -7.0802104e-05 -8.6930326e-05 -0.00027425228 -343.4287 0 Loop time of 0.49921 on 1 procs for 741 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.428688456 -343.428704016 -343.428704016 Force two-norm initial, final = 0.0341331 3.67681e-07 Force max component initial, final = 0.0238459 3.39698e-07 Final line search alpha, max atom move = 1 3.39698e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38021 | 0.38021 | 0.38021 | 0.0 | 76.16 Neigh | 0.0037937 | 0.0037937 | 0.0037937 | 0.0 | 0.76 Comm | 0.017572 | 0.017572 | 0.017572 | 0.0 | 3.52 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.06 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.18 Other | | 0.09644 | | | 19.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 616436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616436 -343.45183 -343.45183 60.425589 143.18076 94.99904 -56.903033 -343.45183 0 616500 -343.45187 -343.45187 0.26664105 0.54719063 0.38292986 -0.13019735 -343.45187 0 616600 -343.45187 -343.45187 -0.0024548589 -0.40048714 -0.012775045 0.4058976 -343.45187 0 616700 -343.45187 -343.45187 -0.11841041 -0.24269145 -0.076243583 -0.036296181 -343.45187 0 616800 -343.45187 -343.45187 -0.014049902 0.046249521 -0.13290543 0.044506205 -343.45187 0 616852 -343.45187 -343.45187 0.011993239 0.015009261 0.022358527 -0.0013880731 -343.45187 0 Loop time of 0.351201 on 1 procs for 416 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.451826296 -343.451871858 -343.451871858 Force two-norm initial, final = 0.225494 4.22517e-05 Force max component initial, final = 0.177347 2.7694e-05 Final line search alpha, max atom move = 1 2.7694e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29568 | 0.29568 | 0.29568 | 0.0 | 84.19 Neigh | 0.0033734 | 0.0033734 | 0.0033734 | 0.0 | 0.96 Comm | 0.01154 | 0.01154 | 0.01154 | 0.0 | 3.29 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.04 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.15 Other | | 0.03994 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 616852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616852 -343.49197 -343.49197 119.02944 275.13007 159.00068 -77.042432 -343.49197 0 616900 -343.49207 -343.49207 1.1361407 1.168555 1.2098574 1.0300097 -343.49207 0 617000 -343.49207 -343.49207 -0.13621823 -0.25080509 -0.071958182 -0.085891428 -343.49207 0 617100 -343.49207 -343.49207 -0.10719068 -0.17661628 0.042415767 -0.18737154 -343.49207 0 617200 -343.49207 -343.49207 -0.021515582 -0.033785536 -0.021927512 -0.0088336984 -343.49207 0 617300 -343.49207 -343.49207 1.0201097e-05 0.0012047078 -0.00096507368 -0.00020903079 -343.49207 0 617400 -343.49207 -343.49207 7.8003311e-09 1.8476199e-07 8.4973812e-08 -2.463348e-07 -343.49207 0 617439 -343.49207 -343.49207 -1.9008438e-08 -5.8314169e-09 -1.8479416e-08 -3.2714481e-08 -343.49207 0 Loop time of 0.57696 on 1 procs for 587 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.491971198 -343.492069289 -343.492069289 Force two-norm initial, final = 0.406298 6.69167e-11 Force max component initial, final = 0.340802 4.05326e-11 Final line search alpha, max atom move = 1 4.05326e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44393 | 0.44393 | 0.44393 | 0.0 | 76.94 Neigh | 0.005496 | 0.005496 | 0.005496 | 0.0 | 0.95 Comm | 0.053067 | 0.053067 | 0.053067 | 0.0 | 9.20 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.04 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.11 Other | | 0.07361 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 617439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617439 -343.54478 -343.54478 168.54116 387.25141 205.27193 -86.89986 -343.54478 0 617500 -343.54493 -343.54493 -1.1111689 -1.9496275 -0.42651662 -0.95736265 -343.54493 0 617600 -343.54493 -343.54493 -0.13691504 0.025920715 -0.22257959 -0.21408623 -343.54493 0 617700 -343.54493 -343.54493 -0.039778224 -0.079855337 -0.0042886124 -0.035190724 -343.54493 0 617800 -343.54493 -343.54493 0.00093437076 -0.0034674278 -0.00096874967 0.0072392897 -343.54493 0 617900 -343.54493 -343.54493 3.6568122e-05 -1.2143262e-08 1.9505056e-05 9.0211454e-05 -343.54493 0 618000 -343.54493 -343.54493 3.2728494e-07 -4.2305968e-07 6.2932816e-07 7.7558634e-07 -343.54493 0 618100 -343.54493 -343.54493 2.5864346e-08 4.0011875e-08 2.61446e-09 3.4966702e-08 -343.54493 0 618148 -343.54493 -343.54493 7.2261959e-10 2.2934513e-09 3.8322923e-10 -5.0882179e-10 -343.54493 0 Loop time of 0.663958 on 1 procs for 709 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.544781381 -343.544930737 -343.544930737 Force two-norm initial, final = 0.554717 3.6503e-12 Force max component initial, final = 0.479737 2.84091e-12 Final line search alpha, max atom move = 1 2.84091e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44593 | 0.44593 | 0.44593 | 0.0 | 67.16 Neigh | 0.0069239 | 0.0069239 | 0.0069239 | 0.0 | 1.04 Comm | 0.065805 | 0.065805 | 0.065805 | 0.0 | 9.91 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.04 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.11 Other | | 0.1443 | | | 21.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 618148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618148 -343.60575 -343.60575 149.9144 417.06136 177.11482 -144.43297 -343.60575 0 618200 -343.60605 -343.60605 0.24496214 -1.522512 2.754373 -0.49697459 -343.60605 0 618300 -343.60606 -343.60606 -0.10329938 0.66882097 -0.40233964 -0.57637948 -343.60606 0 618400 -343.60606 -343.60606 -0.30827806 -0.39597858 -0.06456192 -0.46429369 -343.60606 0 618500 -343.60606 -343.60606 -0.010208824 -0.051588039 0.096467821 -0.075506254 -343.60606 0 618600 -343.60606 -343.60606 0.010537877 -0.0060299695 0.007276555 0.030367046 -343.60606 0 618605 -343.60606 -343.60606 -0.011208561 -0.063004061 -0.013366099 0.042744477 -343.60606 0 Loop time of 0.523568 on 1 procs for 457 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.605747894 -343.606055513 -343.606055513 Force two-norm initial, final = 0.592139 0.000104862 Force max component initial, final = 0.516747 7.8051e-05 Final line search alpha, max atom move = 1 7.8051e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3598 | 0.3598 | 0.3598 | 0.0 | 68.72 Neigh | 0.02609 | 0.02609 | 0.02609 | 0.0 | 4.98 Comm | 0.024515 | 0.024515 | 0.024515 | 0.0 | 4.68 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.04 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.11 Other | | 0.1124 | | | 21.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 618605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618605 -343.66923 -343.66923 1.489637 292.92089 13.536117 -301.98809 -343.66923 0 618700 -343.67022 -343.67022 0.64606679 4.4517122 4.994827 -7.5083389 -343.67022 0 618800 -343.67023 -343.67023 1.4879349 0.822486 0.549681 3.0916378 -343.67023 0 618900 -343.67023 -343.67023 0.062891202 0.10692883 0.069436276 0.012308503 -343.67023 0 619000 -343.67023 -343.67023 -0.07271813 -0.23307544 -0.13959867 0.15451972 -343.67023 0 619100 -343.67023 -343.67023 0.0028942182 0.014916499 0.0063204805 -0.012554325 -343.67023 0 619200 -343.67023 -343.67023 0.00015390377 0.0026698263 -0.0030026027 0.00079448773 -343.67023 0 619300 -343.67023 -343.67023 -2.5350419e-05 -0.0004548377 -0.0031323379 0.0035111243 -343.67023 0 619400 -343.67023 -343.67023 -5.2668883e-07 -2.0980547e-06 -1.86253e-06 2.3805182e-06 -343.67023 0 619452 -343.67023 -343.67023 6.5068645e-08 6.8567003e-08 5.8151683e-08 6.8487249e-08 -343.67023 0 Loop time of 0.897129 on 1 procs for 847 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.669233901 -343.670233552 -343.670233552 Force two-norm initial, final = 0.534603 2.00202e-10 Force max component initial, final = 0.374222 8.4945e-11 Final line search alpha, max atom move = 1 8.4945e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66737 | 0.66737 | 0.66737 | 0.0 | 74.39 Neigh | 0.054347 | 0.054347 | 0.054347 | 0.0 | 6.06 Comm | 0.037798 | 0.037798 | 0.037798 | 0.0 | 4.21 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.04 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.11 Other | | 0.1363 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 619452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619452 -343.72854 -343.72854 -224.70692 67.132199 -231.62217 -509.6308 -343.72854 0 619500 -343.73086 -343.73086 4.0291548 7.3551142 12.936392 -8.204042 -343.73086 0 619600 -343.73096 -343.73096 -1.7277909 -0.48416416 -5.1992776 0.50006907 -343.73096 0 619700 -343.73096 -343.73096 0.99972482 0.75265922 1.1350102 1.111505 -343.73096 0 619800 -343.73096 -343.73096 -0.24099282 -0.12485086 -0.38312441 -0.21500318 -343.73096 0 619900 -343.73097 -343.73097 -0.0069276496 -0.0059292714 -0.010702411 -0.0041512659 -343.73097 0 620000 -343.73097 -343.73097 -0.029747177 -0.053940727 0.0044179888 -0.039718793 -343.73097 0 620100 -343.73097 -343.73097 -0.019820274 -0.010511487 -0.015241657 -0.033707679 -343.73097 0 620200 -343.73097 -343.73097 9.5349373e-05 -0.00096805893 0.0014591022 -0.00020499512 -343.73097 0 620202 -343.73097 -343.73097 4.1338198e-05 -0.0012034685 -0.00049836423 0.0018258473 -343.73097 0 Loop time of 0.423621 on 1 procs for 750 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.728542136 -343.730965012 -343.730965012 Force two-norm initial, final = 0.722314 3.10371e-06 Force max component initial, final = 0.631536 2.26262e-06 Final line search alpha, max atom move = 1 2.26262e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32494 | 0.32494 | 0.32494 | 0.0 | 76.71 Neigh | 0.026367 | 0.026367 | 0.026367 | 0.0 | 6.22 Comm | 0.01827 | 0.01827 | 0.01827 | 0.0 | 4.31 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.06 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.19 Other | | 0.05298 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 620202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620202 -343.77917 -343.77917 -341.19536 -29.488353 -389.46865 -604.62908 -343.77917 0 620300 -343.78245 -343.78245 4.4408467 14.382881 1.9636477 -3.0239882 -343.78245 0 620400 -343.78247 -343.78247 -0.15509596 0.65946833 0.57077666 -1.6955329 -343.78247 0 620500 -343.78247 -343.78247 -0.096456486 -0.17475114 -0.2866853 0.17206698 -343.78247 0 620600 -343.78247 -343.78247 -0.064513078 -0.089974855 -0.018617456 -0.084946923 -343.78247 0 620700 -343.78247 -343.78247 -0.009648568 -0.0093756071 -0.015555705 -0.0040143913 -343.78247 0 620800 -343.78247 -343.78247 -0.0016269126 0.00050937216 -0.0026303422 -0.0027597679 -343.78247 0 620900 -343.78247 -343.78247 -0.0019951873 -0.0012030513 -0.0043826589 -0.00039985179 -343.78247 0 621000 -343.78247 -343.78247 5.0670612e-06 5.9923583e-06 5.6566443e-06 3.5521811e-06 -343.78247 0 621008 -343.78247 -343.78247 4.422388e-09 -2.2262215e-08 -1.0821278e-08 4.6350657e-08 -343.78247 0 Loop time of 0.373772 on 1 procs for 806 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 = -343.779167101 -343.782465903 -343.782465903 Force two-norm initial, final = 0.916557 2.9846e-10 Force max component initial, final = 0.749109 7.73239e-11 Final line search alpha, max atom move = 1 7.73239e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28249 | 0.28249 | 0.28249 | 0.0 | 75.58 Neigh | 0.019283 | 0.019283 | 0.019283 | 0.0 | 5.16 Comm | 0.016952 | 0.016952 | 0.016952 | 0.0 | 4.54 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.08 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.21 Other | | 0.05398 | | | 14.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 621008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621008 -343.81652 -343.81652 -286.80786 91.681329 -414.65634 -537.44858 -343.81652 0 621100 -343.81924 -343.81924 3.6220193 5.8898404 9.9361943 -4.9599769 -343.81924 0 621200 -343.81928 -343.81928 0.20540194 1.5868791 -0.055137576 -0.91553567 -343.81928 0 621300 -343.81928 -343.81928 -0.013635272 -0.24243535 -0.095196647 0.29672618 -343.81928 0 621400 -343.81928 -343.81928 -0.068370469 -0.033708789 -0.18539427 0.013991651 -343.81928 0 621500 -343.81928 -343.81928 -0.039988801 -0.033303953 -0.051207987 -0.035454463 -343.81928 0 621596 -343.81928 -343.81928 -0.02319003 -0.041924353 -0.013483624 -0.014162112 -343.81928 0 Loop time of 0.344227 on 1 procs for 588 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 = -343.816523376 -343.819280286 -343.819280286 Force two-norm initial, final = 0.869112 5.93093e-05 Force max component initial, final = 0.665673 5.18952e-05 Final line search alpha, max atom move = 1 5.18952e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2545 | 0.2545 | 0.2545 | 0.0 | 73.94 Neigh | 0.024435 | 0.024435 | 0.024435 | 0.0 | 7.10 Comm | 0.016866 | 0.016866 | 0.016866 | 0.0 | 4.90 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.08 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.18 Other | | 0.04752 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 621596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621596 -343.83382 -343.83382 -137.44719 322.81562 -367.39952 -367.75767 -343.83382 0 621600 -343.83412 -343.83412 87.427036 89.118544 92.814123 80.34844 -343.83412 0 621700 -343.83532 -343.83532 -2.2339694 3.929033 -6.1362018 -4.4947393 -343.83532 0 621800 -343.83534 -343.83534 3.7431406 2.0117091 4.0362132 5.1814994 -343.83534 0 621900 -343.83534 -343.83534 -0.94027503 -1.6466057 -0.32844111 -0.84577832 -343.83534 0 622000 -343.83534 -343.83534 0.14397105 0.046809864 0.11405854 0.27104473 -343.83534 0 622100 -343.83534 -343.83534 0.092665251 0.056623222 -0.025581613 0.24695415 -343.83534 0 622200 -343.83534 -343.83534 0.072484803 -0.058472353 0.15455283 0.12137394 -343.83534 0 622300 -343.83534 -343.83534 0.015696602 -0.014293324 0.14352402 -0.082140895 -343.83534 0 622400 -343.83534 -343.83534 -0.0007273825 -0.010797343 -0.0086497248 0.01726492 -343.83534 0 622500 -343.83534 -343.83534 -8.038126e-05 -0.0061800276 0.0027176297 0.0032212541 -343.83534 0 622600 -343.83534 -343.83534 -0.0047996166 -0.0048689641 -0.003588053 -0.0059418328 -343.83534 0 622700 -343.83534 -343.83534 -0.0057739915 -0.0015633459 -0.0091912456 -0.006567383 -343.83534 0 622749 -343.83534 -343.83534 6.8917e-06 -0.00010618069 0.00010009579 2.6759999e-05 -343.83534 0 Loop time of 0.817258 on 1 procs for 1153 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.833820539 -343.835340648 -343.835340648 Force two-norm initial, final = 0.768721 1.89674e-07 Force max component initial, final = 0.45538 1.31395e-07 Final line search alpha, max atom move = 1 1.31395e-07 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62923 | 0.62923 | 0.62923 | 0.0 | 76.99 Neigh | 0.021706 | 0.021706 | 0.021706 | 0.0 | 2.66 Comm | 0.029296 | 0.029296 | 0.029296 | 0.0 | 3.58 Output | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.06 Modify | 0.011601 | 0.011601 | 0.011601 | 0.0 | 1.42 Other | | 0.1249 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622749 -343.82521 -343.82521 27.440816 517.43539 -316.71779 -118.39516 -343.82521 0 622800 -343.82587 -343.82587 2.2319955 1.6878443 2.5915251 2.4166171 -343.82587 0 622900 -343.82588 -343.82588 16.263532 -1.2270379 14.868607 35.149027 -343.82588 0 623000 -343.82589 -343.82589 -4.1430451 -4.0860468 -2.993647 -5.3494415 -343.82589 0 623100 -343.82589 -343.82589 0.020127849 0.018197816 -0.0099657371 0.052151467 -343.82589 0 623200 -343.82589 -343.82589 3.7317055e-06 1.4021929e-05 -1.7273021e-05 1.4446208e-05 -343.82589 0 623300 -343.82589 -343.82589 -1.9052252e-06 2.2784005e-07 -7.3239215e-06 1.3804058e-06 -343.82589 0 623400 -343.82589 -343.82589 -3.8195346e-09 -1.5649298e-08 9.4112339e-09 -5.22054e-09 -343.82589 0 623474 -343.82589 -343.82589 -1.4084402e-08 -7.6268575e-09 -1.861262e-08 -1.6013727e-08 -343.82589 0 Loop time of 0.390043 on 1 procs for 725 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 = -343.825209192 -343.825888833 -343.825888833 Force two-norm initial, final = 0.768361 3.2097e-11 Force max component initial, final = 0.64064 2.30562e-11 Final line search alpha, max atom move = 1 2.30562e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29886 | 0.29886 | 0.29886 | 0.0 | 76.62 Neigh | 0.018461 | 0.018461 | 0.018461 | 0.0 | 4.73 Comm | 0.017687 | 0.017687 | 0.017687 | 0.0 | 4.53 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.08 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.20 Other | | 0.05397 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 623474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623474 -343.79275 -343.79275 138.88993 510.46652 -277.27758 183.48085 -343.79275 0 623500 -343.79371 -343.79371 -13.227101 -15.570179 -16.012923 -8.0982014 -343.79371 0 623600 -343.79376 -343.79376 -2.1611939 -1.9365766 -2.0154314 -2.5315738 -343.79376 0 623700 -343.79377 -343.79377 -3.164076 -10.28408 2.5489767 -1.7571252 -343.79377 0 623800 -343.79378 -343.79378 -0.084721869 0.014572573 -0.13742795 -0.13131023 -343.79378 0 623900 -343.79378 -343.79378 -0.1505781 -0.11123031 -0.35617826 0.015674272 -343.79378 0 624000 -343.79378 -343.79378 -0.046064773 0.018510718 -0.10215709 -0.054547948 -343.79378 0 624100 -343.79378 -343.79378 -0.012253277 -0.026220786 -0.005957855 -0.0045811902 -343.79378 0 624200 -343.79378 -343.79378 -0.00077684283 -0.074514866 0.038532017 0.03365232 -343.79378 0 624300 -343.79378 -343.79378 -0.0011723848 -0.0010002448 -0.00087047953 -0.00164643 -343.79378 0 624400 -343.79378 -343.79378 1.6043346e-06 -5.6679028e-06 -6.1786801e-06 1.6659587e-05 -343.79378 0 624500 -343.79378 -343.79378 -1.8001665e-06 -1.3671796e-06 -1.2808657e-06 -2.7524543e-06 -343.79378 0 624600 -343.79378 -343.79378 1.5676426e-08 2.1919559e-08 -1.2065024e-08 3.7174742e-08 -343.79378 0 624615 -343.79378 -343.79378 4.4780041e-08 5.2132876e-08 4.8838517e-08 3.3368729e-08 -343.79378 0 Loop time of 0.760407 on 1 procs for 1141 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.792751542 -343.793775194 -343.793775194 Force two-norm initial, final = 0.761209 9.77525e-11 Force max component initial, final = 0.632028 6.45201e-11 Final line search alpha, max atom move = 1 6.45201e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5841 | 0.5841 | 0.5841 | 0.0 | 76.81 Neigh | 0.025146 | 0.025146 | 0.025146 | 0.0 | 3.31 Comm | 0.048673 | 0.048673 | 0.048673 | 0.0 | 6.40 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.06 Modify | 0.0013824 | 0.0013824 | 0.0013824 | 0.0 | 0.18 Other | | 0.1006 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624615 -343.74788 -343.74788 163.51003 328.48179 -248.88641 410.93471 -343.74788 0 624700 -343.74989 -343.74989 -9.4816179 -27.182267 0.65308533 -1.9156718 -343.74989 0 624800 -343.7499 -343.7499 -0.8414067 2.0242278 -2.9092501 -1.6391978 -343.7499 0 624900 -343.7499 -343.7499 -0.031129222 -0.27655352 0.31091069 -0.12774483 -343.7499 0 625000 -343.7499 -343.7499 0.21677309 0.21746179 0.12370235 0.30915513 -343.7499 0 625100 -343.7499 -343.7499 0.0085167005 0.00043387046 -0.0021891829 0.027305414 -343.7499 0 625200 -343.7499 -343.7499 0.035605142 0.019003508 0.042547455 0.045264464 -343.7499 0 625300 -343.7499 -343.7499 0.030912131 0.034672242 0.032689574 0.025374579 -343.7499 0 625400 -343.7499 -343.7499 0.0036178386 -0.024446644 0.01564519 0.019654969 -343.7499 0 625500 -343.7499 -343.7499 -5.6444426e-05 -7.3728717e-05 -8.8346511e-05 -7.2580506e-06 -343.7499 0 625600 -343.7499 -343.7499 -1.4651579e-08 -1.4209087e-07 -3.5810994e-08 1.3394713e-07 -343.7499 0 625700 -343.7499 -343.7499 1.752251e-08 2.9315447e-08 2.3215322e-08 3.6760354e-11 -343.7499 0 625800 -343.7499 -343.7499 5.5188395e-09 6.495539e-09 6.8530269e-09 3.2079527e-09 -343.7499 0 625819 -343.7499 -343.7499 -1.2189216e-09 -2.4122788e-09 -8.9454008e-10 -3.4994584e-10 -343.7499 0 Loop time of 1.25297 on 1 procs for 1204 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.747880631 -343.749903269 -343.749903269 Force two-norm initial, final = 0.73909 4.31205e-12 Force max component initial, final = 0.508862 2.98657e-12 Final line search alpha, max atom move = 1 2.98657e-12 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93566 | 0.93566 | 0.93566 | 0.0 | 74.68 Neigh | 0.049747 | 0.049747 | 0.049747 | 0.0 | 3.97 Comm | 0.055992 | 0.055992 | 0.055992 | 0.0 | 4.47 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.03 Modify | 0.0013793 | 0.0013793 | 0.0013793 | 0.0 | 0.11 Other | | 0.2098 | | | 16.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 625819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625819 -343.69598 -343.69598 90.834227 3.6332323 -205.77784 474.64729 -343.69598 0 625900 -343.69818 -343.69818 -1.0044388 0.64313127 -0.070495054 -3.5859527 -343.69818 0 626000 -343.6982 -343.6982 -0.20236704 -0.44214027 0.2166139 -0.38157476 -343.6982 0 626100 -343.6982 -343.6982 -0.083779402 -0.048612843 -0.32417295 0.12144759 -343.6982 0 626200 -343.6982 -343.6982 5.1478001e-05 -0.00040713513 0.00039023686 0.00017133227 -343.6982 0 626300 -343.6982 -343.6982 -3.7145235e-06 -3.5329191e-06 -3.4668153e-06 -4.1438361e-06 -343.6982 0 626400 -343.6982 -343.6982 1.9316489e-08 -9.6074895e-08 2.4683466e-07 -9.2810298e-08 -343.6982 0 626485 -343.6982 -343.6982 -4.7045184e-09 -2.9595058e-09 -6.0207039e-09 -5.1333455e-09 -343.6982 0 Loop time of 0.30354 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 = -343.695976085 -343.698202679 -343.698202679 Force two-norm initial, final = 0.666285 1.1331e-11 Force max component initial, final = 0.587847 7.45841e-12 Final line search alpha, max atom move = 1 7.45841e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23489 | 0.23489 | 0.23489 | 0.0 | 77.38 Neigh | 0.016865 | 0.016865 | 0.016865 | 0.0 | 5.56 Comm | 0.012942 | 0.012942 | 0.012942 | 0.0 | 4.26 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.06 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.20 Other | | 0.03807 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 626485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626485 -343.6249 -343.6249 21.428794 -327.12136 -133.60765 525.01539 -343.6249 0 626500 -343.62706 -343.62706 -11.199638 160.13537 -89.735775 -103.99851 -343.62706 0 626600 -343.6274 -343.6274 -0.67491782 0.39335427 -1.0422269 -1.3758808 -343.6274 0 626700 -343.62741 -343.62741 0.20511948 -0.036013471 1.2397303 -0.5883584 -343.62741 0 626800 -343.62741 -343.62741 0.10808457 0.066333775 0.14289242 0.11502751 -343.62741 0 626900 -343.62741 -343.62741 -0.00048127234 -0.0020258617 -0.0023610586 0.0029431033 -343.62741 0 627000 -343.62741 -343.62741 -1.965837e-05 1.0798174e-05 -4.8820151e-05 -2.0953134e-05 -343.62741 0 627044 -343.62741 -343.62741 -8.5369772e-06 -5.3215185e-06 -1.1459738e-05 -8.8296752e-06 -343.62741 0 Loop time of 0.288456 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 = -343.624895397 -343.62740735 -343.62740735 Force two-norm initial, final = 0.808152 2.04525e-08 Force max component initial, final = 0.650266 1.41931e-08 Final line search alpha, max atom move = 1 1.41931e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21899 | 0.21899 | 0.21899 | 0.0 | 75.92 Neigh | 0.022066 | 0.022066 | 0.022066 | 0.0 | 7.65 Comm | 0.0136 | 0.0136 | 0.0136 | 0.0 | 4.71 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.05 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.18 Other | | 0.03313 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 97 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627044 -343.5279 -343.5279 -4.2231436 -509.81688 -101.37622 598.52366 -343.5279 0 627100 -343.53092 -343.53092 -10.703427 -9.8559055 -6.5174631 -15.736913 -343.53092 0 627200 -343.53103 -343.53103 -1.3632196 -0.6613808 -1.9422672 -1.4860108 -343.53103 0 627300 -343.53103 -343.53103 0.0019335688 -0.018959119 -0.07887422 0.10363405 -343.53103 0 627400 -343.53103 -343.53103 -0.022824453 0.029569682 -0.071796062 -0.026246979 -343.53103 0 627500 -343.53103 -343.53103 -0.00029784962 -8.3177422e-05 0.00062999243 -0.0014403639 -343.53103 0 627600 -343.53103 -343.53103 -1.108675e-05 3.4554555e-05 2.1278867e-05 -8.9093674e-05 -343.53103 0 627700 -343.53103 -343.53103 -4.0891209e-08 2.4591629e-08 -1.3081229e-07 -1.6452964e-08 -343.53103 0 627789 -343.53103 -343.53103 -7.7324297e-09 -3.4473967e-09 -3.4646933e-09 -1.6285199e-08 -343.53103 0 Loop time of 0.334685 on 1 procs for 745 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 = -343.527896928 -343.531031032 -343.531031032 Force two-norm initial, final = 1.00534 2.20902e-11 Force max component initial, final = 0.741297 2.0161e-11 Final line search alpha, max atom move = 1 2.0161e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25576 | 0.25576 | 0.25576 | 0.0 | 76.42 Neigh | 0.02234 | 0.02234 | 0.02234 | 0.0 | 6.68 Comm | 0.01453 | 0.01453 | 0.01453 | 0.0 | 4.34 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.06 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.19 Other | | 0.04122 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 627789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627789 -343.41597 -343.41597 -14.009506 -558.82836 -123.3172 640.11704 -343.41597 0 627800 -343.41871 -343.41871 -23.499132 179.80395 16.360545 -266.66189 -343.41871 0 627900 -343.41932 -343.41932 -3.8537278 -5.3237061 -4.2145938 -2.0228835 -343.41932 0 628000 -343.41935 -343.41935 7.8049825 1.3644621 16.346128 5.7043574 -343.41935 0 628100 -343.41936 -343.41936 0.0089507093 0.054561677 -0.15631999 0.12861044 -343.41936 0 628200 -343.41936 -343.41936 0.0043914045 0.019149652 -0.020110558 0.01413512 -343.41936 0 628258 -343.41936 -343.41936 -4.9617567e-05 -0.00052239254 0.00022270064 0.0001508392 -343.41936 0 Loop time of 0.323047 on 1 procs for 469 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.41596616 -343.419355351 -343.419355351 Force two-norm initial, final = 1.08634 8.93693e-07 Force max component initial, final = 0.792792 6.47342e-07 Final line search alpha, max atom move = 1 6.47342e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2561 | 0.2561 | 0.2561 | 0.0 | 79.27 Neigh | 0.025409 | 0.025409 | 0.025409 | 0.0 | 7.87 Comm | 0.012563 | 0.012563 | 0.012563 | 0.0 | 3.89 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.07 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.13 Other | | 0.02835 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 628258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628258 -343.37903 -343.37903 -9.3483985 -39.393545 -212.15462 223.50297 -343.37903 0 628300 -343.37941 -343.37941 6.4658451 -2.8094541 17.932052 4.2749375 -343.37941 0 628400 -343.37943 -343.37943 0.26510544 0.25531666 0.43572032 0.10427935 -343.37943 0 628500 -343.37943 -343.37943 0.012225871 -0.17612813 0.056797477 0.15600827 -343.37943 0 628600 -343.37943 -343.37943 0.010315705 0.0095874361 0.0079159131 0.013443765 -343.37943 0 628678 -343.37943 -343.37943 -0.0026038596 -0.0040328707 -0.0033636708 -0.00041503728 -343.37943 0 Loop time of 0.241129 on 1 procs for 420 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.379034583 -343.379431498 -343.379431498 Force two-norm initial, final = 0.391769 6.70251e-06 Force max component initial, final = 0.27681 4.99466e-06 Final line search alpha, max atom move = 1 4.99466e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16037 | 0.16037 | 0.16037 | 0.0 | 66.51 Neigh | 0.030032 | 0.030032 | 0.030032 | 0.0 | 12.45 Comm | 0.011124 | 0.011124 | 0.011124 | 0.0 | 4.61 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.06 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.17 Other | | 0.03905 | | | 16.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 628678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628678 -343.26039 -343.26039 -4.585528 -576.50878 -113.64677 676.39897 -343.26039 0 628700 -343.26367 -343.26367 -17.113598 10.116282 -7.8576118 -53.599465 -343.26367 0 628800 -343.26393 -343.26393 -0.003259869 -1.1659871 -1.1521899 2.3083974 -343.26393 0 628900 -343.26395 -343.26395 1.3189384 0.29578677 -1.2996409 4.9606694 -343.26395 0 629000 -343.26395 -343.26395 0.0094688878 0.021978178 -0.0034714055 0.0098998905 -343.26395 0 629100 -343.26395 -343.26395 0.0063561902 0.0033729467 0.0038916552 0.011803969 -343.26395 0 629200 -343.26395 -343.26395 0.0015185496 0.0026137015 0.00085431496 0.0010876324 -343.26395 0 629300 -343.26395 -343.26395 0.0015578405 0.00023570431 0.0042285746 0.00020924263 -343.26395 0 629400 -343.26395 -343.26395 3.4553771e-05 4.026182e-05 -1.0234794e-06 6.4422973e-05 -343.26395 0 629500 -343.26395 -343.26395 2.5681348e-07 1.304463e-07 2.1517905e-07 4.2481509e-07 -343.26395 0 629600 -343.26395 -343.26395 -1.3808832e-08 -4.5880679e-09 -8.3252114e-09 -2.8513216e-08 -343.26395 0 629660 -343.26395 -343.26395 -2.7430755e-09 -2.291363e-09 2.2402291e-09 -8.1780926e-09 -343.26395 0 Loop time of 0.581246 on 1 procs for 982 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.260394501 -343.263950707 -343.263950707 Force two-norm initial, final = 1.13281 1.27534e-11 Force max component initial, final = 0.837724 1.01244e-11 Final line search alpha, max atom move = 1 1.01244e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46228 | 0.46228 | 0.46228 | 0.0 | 79.53 Neigh | 0.026716 | 0.026716 | 0.026716 | 0.0 | 4.60 Comm | 0.032521 | 0.032521 | 0.032521 | 0.0 | 5.60 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.06 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.16 Other | | 0.05846 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 629660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629660 -343.15796 -343.15796 61.012989 -430.77153 -82.12133 695.93183 -343.15796 0 629700 -343.16127 -343.16127 -3.6851331 -27.199114 -38.908546 55.05226 -343.16127 0 629800 -343.16145 -343.16145 -1.0530097 -1.1842476 -0.51006261 -1.4647187 -343.16145 0 629900 -343.16147 -343.16147 -1.1534272 -2.2670172 -0.95076891 -0.24249557 -343.16147 0 630000 -343.16147 -343.16147 -0.32019888 -0.39445626 -0.95020276 0.38406238 -343.16147 0 630100 -343.16147 -343.16147 0.021980565 0.032573425 0.10849141 -0.075123143 -343.16147 0 630200 -343.16147 -343.16147 -0.16193396 -0.25978433 -0.11253503 -0.11348253 -343.16147 0 630300 -343.16147 -343.16147 -0.026715589 -0.010329125 -0.041156685 -0.028660958 -343.16147 0 630392 -343.16147 -343.16147 0.00065551365 0.0012194771 0.00018856259 0.00055850131 -343.16147 0 Loop time of 0.680561 on 1 procs for 732 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.157962088 -343.161468814 -343.161468814 Force two-norm initial, final = 1.0445 2.73286e-06 Force max component initial, final = 0.861944 1.51112e-06 Final line search alpha, max atom move = 1 1.51112e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49009 | 0.49009 | 0.49009 | 0.0 | 72.01 Neigh | 0.060014 | 0.060014 | 0.060014 | 0.0 | 8.82 Comm | 0.057333 | 0.057333 | 0.057333 | 0.0 | 8.42 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.04 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.13 Other | | 0.072 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 128 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 : 630392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630392 -343.07143 -343.07143 105.89817 -304.94608 -53.881089 676.52168 -343.07143 0 630400 -343.07392 -343.07392 -114.57318 -53.456398 -169.75451 -120.50865 -343.07392 0 630500 -343.07459 -343.07459 -2.900378 -7.036652 -8.0533358 6.3888539 -343.07459 0 630600 -343.07463 -343.07463 1.54131 0.51504269 2.4303694 1.6785181 -343.07463 0 630700 -343.07463 -343.07463 0.050687461 -0.16707332 0.06410663 0.25502907 -343.07463 0 630800 -343.07463 -343.07463 -0.0012475436 -0.070596628 0.024825024 0.042028973 -343.07463 0 630900 -343.07463 -343.07463 -0.0028209005 -0.0058331465 -0.00054789833 -0.0020816568 -343.07463 0 631000 -343.07463 -343.07463 0.0072120894 0.0056211551 0.0082238552 0.0077912578 -343.07463 0 631100 -343.07463 -343.07463 -1.9907121e-07 4.9566685e-05 2.5557967e-05 -7.5721866e-05 -343.07463 0 631200 -343.07463 -343.07463 5.2553713e-08 -1.3592488e-07 -7.3569343e-07 1.0292794e-06 -343.07463 0 631300 -343.07463 -343.07463 2.7118709e-09 7.9663806e-09 9.7485539e-09 -9.5793218e-09 -343.07463 0 631399 -343.07463 -343.07463 -5.0109008e-09 -7.5080354e-09 -1.9435944e-09 -5.5810725e-09 -343.07463 0 Loop time of 0.60733 on 1 procs for 1007 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 = -343.071426363 -343.074632996 -343.074632996 Force two-norm initial, final = 0.94803 1.20131e-11 Force max component initial, final = 0.837986 9.30386e-12 Final line search alpha, max atom move = 1 9.30386e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45847 | 0.45847 | 0.45847 | 0.0 | 75.49 Neigh | 0.041694 | 0.041694 | 0.041694 | 0.0 | 6.87 Comm | 0.026914 | 0.026914 | 0.026914 | 0.0 | 4.43 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.06 Modify | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.18 Other | | 0.07877 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 138 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631399 -343.00212 -343.00212 131.0722 -195.99467 -33.540593 622.75185 -343.00212 0 631400 -343.00232 -343.00232 -238.63816 -291.72652 -222.6577 -201.53026 -343.00232 0 631500 -343.00478 -343.00478 -1.5585141 4.2583883 -6.5453276 -2.3886032 -343.00478 0 631600 -343.0048 -343.0048 -2.8666113 -0.78040825 -2.6602884 -5.1591372 -343.0048 0 631700 -343.00481 -343.00481 0.033501529 0.24991326 -0.0586158 -0.090792877 -343.00481 0 631800 -343.00481 -343.00481 0.027088742 -0.11080712 0.022998053 0.16907529 -343.00481 0 631900 -343.00481 -343.00481 -0.00023201825 0.0040877636 -0.0073186987 0.0025348804 -343.00481 0 631986 -343.00481 -343.00481 0.00046986743 0.00012806607 -0.0011203564 0.0024018926 -343.00481 0 Loop time of 0.447864 on 1 procs for 587 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.002115298 -343.004809333 -343.004809333 Force two-norm initial, final = 0.835067 3.34849e-06 Force max component initial, final = 0.771493 2.97516e-06 Final line search alpha, max atom move = 1 2.97516e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35157 | 0.35157 | 0.35157 | 0.0 | 78.50 Neigh | 0.029573 | 0.029573 | 0.029573 | 0.0 | 6.60 Comm | 0.017125 | 0.017125 | 0.017125 | 0.0 | 3.82 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.04 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.17 Other | | 0.04863 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 631986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631986 -342.95109 -342.95109 122.92168 -122.31164 -21.38056 512.45723 -342.95109 0 632000 -342.9526 -342.9526 -91.219116 -153.24404 -171.89099 51.47769 -342.9526 0 632100 -342.95292 -342.95292 -19.727126 -9.0600856 -13.49388 -36.627411 -342.95292 0 632200 -342.95294 -342.95294 0.23209828 1.0871202 -1.2691091 0.87828371 -342.95294 0 632300 -342.95294 -342.95294 0.23614632 -0.1930949 0.84113546 0.060398381 -342.95294 0 632400 -342.95294 -342.95294 -0.0050915242 -0.039379551 0.031912794 -0.0078078163 -342.95294 0 632500 -342.95294 -342.95294 -0.015667993 -0.0073126499 -0.020812285 -0.018879043 -342.95294 0 632541 -342.95294 -342.95294 0.00012360722 0.00029903217 -0.00085807214 0.00092986165 -342.95294 0 Loop time of 0.446748 on 1 procs for 555 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.951086642 -342.952943204 -342.952943204 Force two-norm initial, final = 0.674621 2.51963e-06 Force max component initial, final = 0.634962 1.15205e-06 Final line search alpha, max atom move = 1 1.15205e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35588 | 0.35588 | 0.35588 | 0.0 | 79.66 Neigh | 0.029253 | 0.029253 | 0.029253 | 0.0 | 6.55 Comm | 0.015579 | 0.015579 | 0.015579 | 0.0 | 3.49 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.05 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.16 Other | | 0.04509 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 632541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632541 -342.91759 -342.91759 88.286256 -77.92945 -15.856555 358.64477 -342.91759 0 632600 -342.9185 -342.9185 9.3759328 16.204978 1.7813748 10.141446 -342.9185 0 632700 -342.91853 -342.91853 -4.3308754 -7.2468983 0.75330809 -6.499036 -342.91853 0 632800 -342.91853 -342.91853 -0.16537406 -0.18377424 -0.16987515 -0.14247279 -342.91853 0 632900 -342.91853 -342.91853 0.0079021504 0.010688543 0.0055980346 0.0074198734 -342.91853 0 633000 -342.91853 -342.91853 5.1891873e-05 -0.00019852409 0.00050968274 -0.00015548302 -342.91853 0 633100 -342.91853 -342.91853 3.9171104e-05 0.00010826464 7.7098909e-05 -6.7850236e-05 -342.91853 0 633200 -342.91853 -342.91853 6.8663641e-07 5.3696676e-07 9.8128842e-07 5.4165406e-07 -342.91853 0 633300 -342.91853 -342.91853 9.1013622e-09 6.951958e-09 4.7857561e-09 1.5566372e-08 -342.91853 0 633400 -342.91853 -342.91853 5.9660057e-10 -2.6609625e-09 5.7136634e-10 3.8793979e-09 -342.91853 0 633467 -342.91853 -342.91853 8.2968632e-10 -3.7876072e-09 -6.1683038e-10 6.8934965e-09 -342.91853 0 Loop time of 0.639265 on 1 procs for 926 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.91759326 -342.918530543 -342.918530543 Force two-norm initial, final = 0.470578 1.02805e-11 Force max component initial, final = 0.444449 8.54226e-12 Final line search alpha, max atom move = 1 8.54226e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45094 | 0.45094 | 0.45094 | 0.0 | 70.54 Neigh | 0.080019 | 0.080019 | 0.080019 | 0.0 | 12.52 Comm | 0.027236 | 0.027236 | 0.027236 | 0.0 | 4.26 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.05 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.17 Other | | 0.07968 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633467 -342.89954 -342.89954 45.413997 -46.586195 -12.270532 195.09872 -342.89954 0 633500 -342.89983 -342.89983 -10.961484 -9.0486935 -23.179564 -0.65619454 -342.89983 0 633600 -342.89986 -342.89986 -0.94078204 1.8084477 -3.0583326 -1.5724612 -342.89986 0 633700 -342.89986 -342.89986 4.7900426 5.1250901 0.94900402 8.2960336 -342.89986 0 633800 -342.89986 -342.89986 0.045259042 -0.00012501574 0.073837983 0.062064157 -342.89986 0 633900 -342.89986 -342.89986 -1.1194429e-06 7.4658977e-07 -1.5755414e-06 -2.5293772e-06 -342.89986 0 634000 -342.89986 -342.89986 -1.3930091e-08 -2.0060386e-07 1.4793903e-07 1.0874563e-08 -342.89986 0 634100 -342.89986 -342.89986 -2.47204e-09 -9.8030172e-10 -3.7978244e-09 -2.6379938e-09 -342.89986 0 634116 -342.89986 -342.89986 -3.1157859e-09 -1.5102415e-09 -8.0207531e-09 1.8363675e-10 -342.89986 0 Loop time of 0.374185 on 1 procs for 649 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 = -342.899543241 -342.899856808 -342.899856808 Force two-norm initial, final = 0.25836 1.03633e-11 Force max component initial, final = 0.241802 9.94135e-12 Final line search alpha, max atom move = 1 9.94135e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28857 | 0.28857 | 0.28857 | 0.0 | 77.12 Neigh | 0.014524 | 0.014524 | 0.014524 | 0.0 | 3.88 Comm | 0.016952 | 0.016952 | 0.016952 | 0.0 | 4.53 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.07 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.20 Other | | 0.0531 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 634116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634116 -342.89544 -342.89544 10.493643 -11.252865 -3.2669085 46.000703 -342.89544 0 634200 -342.89549 -342.89549 0.72460858 0.43128292 -0.50277753 2.2453204 -342.89549 0 634300 -342.89549 -342.89549 -0.042210796 -0.028716029 -0.050219949 -0.04769641 -342.89549 0 634400 -342.89549 -342.89549 -0.12089603 -0.32383459 0.022577391 -0.061430905 -342.89549 0 634500 -342.89549 -342.89549 -0.0044939602 -0.014126159 -0.017442099 0.018086378 -342.89549 0 634513 -342.89549 -342.89549 0.0091082454 0.025648735 -0.013035701 0.014711702 -342.89549 0 Loop time of 0.233689 on 1 procs for 397 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 = -342.895439547 -342.895493626 -342.895493626 Force two-norm initial, final = 0.0653516 4.1842e-05 Force max component initial, final = 0.0570158 3.17912e-05 Final line search alpha, max atom move = 1 3.17912e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18049 | 0.18049 | 0.18049 | 0.0 | 77.24 Neigh | 0.010171 | 0.010171 | 0.010171 | 0.0 | 4.35 Comm | 0.010123 | 0.010123 | 0.010123 | 0.0 | 4.33 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.08 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.21 Other | | 0.03223 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 634513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634513 -342.90491 -342.90491 -20.938065 25.457219 7.7810614 -96.052475 -342.90491 0 634600 -342.90501 -342.90501 -1.7550606 -1.6484288 0.12700774 -3.7437607 -342.90501 0 634700 -342.90502 -342.90502 0.12375491 -2.1818528 -0.68797499 3.2410926 -342.90502 0 634800 -342.90502 -342.90502 0.76261889 1.0177063 0.86740418 0.40274614 -342.90502 0 634900 -342.90502 -342.90502 -0.27411463 0.19513193 -0.13363395 -0.88384189 -342.90502 0 635000 -342.90502 -342.90502 -0.060784293 -0.067223251 0.016106202 -0.13123583 -342.90502 0 635100 -342.90502 -342.90502 -0.022436387 0.017689326 -0.011719878 -0.073278609 -342.90502 0 635200 -342.90502 -342.90502 -0.030767935 0.013236673 0.0025268743 -0.10806735 -342.90502 0 635300 -342.90502 -342.90502 -0.00093185674 0.0090982343 -0.016067668 0.0041738635 -342.90502 0 635400 -342.90502 -342.90502 -0.0024307405 0.0056613798 -0.01584 0.0028863988 -342.90502 0 635420 -342.90502 -342.90502 -0.0013571343 -0.0019932849 -0.0011605589 -0.00091755919 -342.90502 0 Loop time of 0.755647 on 1 procs for 907 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.904905876 -342.905015773 -342.905015773 Force two-norm initial, final = 0.129762 3.6969e-06 Force max component initial, final = 0.119054 2.4705e-06 Final line search alpha, max atom move = 1 2.4705e-06 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63431 | 0.63431 | 0.63431 | 0.0 | 83.94 Neigh | 0.013546 | 0.013546 | 0.013546 | 0.0 | 1.79 Comm | 0.035689 | 0.035689 | 0.035689 | 0.0 | 4.72 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.03 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.14 Other | | 0.07084 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 635420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635420 -342.92881 -342.92881 -56.624514 58.110062 15.185133 -243.16874 -342.92881 0 635500 -342.92928 -342.92928 -2.2555574 -8.1189069 4.3099384 -2.9577038 -342.92928 0 635600 -342.92929 -342.92929 -0.45675781 -1.0375124 0.62240716 -0.95516817 -342.92929 0 635700 -342.92929 -342.92929 0.50643686 0.75272539 1.4900405 -0.72345537 -342.92929 0 635800 -342.92929 -342.92929 0.60117322 -0.25018272 -0.087100972 2.1408033 -342.92929 0 635900 -342.92929 -342.92929 0.032290742 0.010106317 -0.044992757 0.13175867 -342.92929 0 636000 -342.92929 -342.92929 0.0046427897 0.064130567 -0.010763646 -0.039438552 -342.92929 0 636100 -342.92929 -342.92929 0.0036666378 -0.013063679 0.011749163 0.01231443 -342.92929 0 636200 -342.92929 -342.92929 -2.6460096e-05 -9.5323584e-06 -1.4988224e-05 -5.4859704e-05 -342.92929 0 636262 -342.92929 -342.92929 8.4245942e-07 1.8395473e-06 -3.5848257e-07 1.0463135e-06 -342.92929 0 Loop time of 0.404523 on 1 procs for 842 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 = -342.928810532 -342.929289442 -342.929289442 Force two-norm initial, final = 0.321108 3.11844e-09 Force max component initial, final = 0.301392 2.27972e-09 Final line search alpha, max atom move = 1 2.27972e-09 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.318 | 0.318 | 0.318 | 0.0 | 78.61 Neigh | 0.017517 | 0.017517 | 0.017517 | 0.0 | 4.33 Comm | 0.016493 | 0.016493 | 0.016493 | 0.0 | 4.08 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.09 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.17 Other | | 0.05146 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 636262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636262 -342.96876 -342.96876 -94.558906 90.273313 19.848866 -393.7989 -342.96876 0 636300 -342.96989 -342.96989 -9.6240484 -5.1357217 -12.052006 -11.684417 -342.96989 0 636400 -342.96996 -342.96996 -5.2973075 -2.7759612 1.8163257 -14.932287 -342.96996 0 636500 -342.96996 -342.96996 0.023196657 -0.46390274 0.11515695 0.41833575 -342.96996 0 636600 -342.96996 -342.96996 -0.42332171 -0.41805542 -0.57450167 -0.27740805 -342.96996 0 636700 -342.96996 -342.96996 0.041313911 0.11116142 0.057838602 -0.04505829 -342.96996 0 636800 -342.96996 -342.96996 0.0095876538 0.0077527373 0.020535726 0.00047449863 -342.96996 0 636900 -342.96996 -342.96996 0.031563558 0.0098747956 0.023977181 0.060838696 -342.96996 0 637000 -342.96996 -342.96996 -0.0014839472 -0.032072294 0.05422758 -0.026607128 -342.96996 0 637073 -342.96996 -342.96996 0.0035838499 0.0047544064 0.0036103042 0.002386839 -342.96996 0 Loop time of 0.83684 on 1 procs for 811 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.968758872 -342.969963793 -342.969963793 Force two-norm initial, final = 0.517624 7.97618e-06 Force max component initial, final = 0.488051 5.89111e-06 Final line search alpha, max atom move = 1 5.89111e-06 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67732 | 0.67732 | 0.67732 | 0.0 | 80.94 Neigh | 0.028773 | 0.028773 | 0.028773 | 0.0 | 3.44 Comm | 0.019879 | 0.019879 | 0.019879 | 0.0 | 2.38 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.10 Other | | 0.1099 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 637073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637073 -343.0264 -343.0264 -117.88375 139.80691 27.867252 -521.3254 -343.0264 0 637100 -343.02832 -343.02832 41.431956 -29.171905 -10.601475 164.06925 -343.02832 0 637200 -343.02847 -343.02847 0.31531193 10.525278 -2.9466647 -6.6326775 -343.02847 0 637300 -343.02848 -343.02848 0.59451959 0.58001213 0.70248641 0.50106024 -343.02848 0 637400 -343.02848 -343.02848 0.38830892 0.32149956 0.54801862 0.29540857 -343.02848 0 637500 -343.02848 -343.02848 0.024914557 0.00099772884 0.02795617 0.045789773 -343.02848 0 637600 -343.02848 -343.02848 0.016725398 0.024321561 0.0016312406 0.024223391 -343.02848 0 637700 -343.02848 -343.02848 0.021827802 0.017596089 0.029506862 0.018380455 -343.02848 0 637750 -343.02848 -343.02848 0.01206588 0.008381391 0.012374615 0.015441635 -343.02848 0 Loop time of 0.80768 on 1 procs for 677 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.026402677 -343.028484012 -343.028484012 Force two-norm initial, final = 0.690734 3.1971e-05 Force max component initial, final = 0.646016 1.91369e-05 Final line search alpha, max atom move = 1 1.91369e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62517 | 0.62517 | 0.62517 | 0.0 | 77.40 Neigh | 0.041749 | 0.041749 | 0.041749 | 0.0 | 5.17 Comm | 0.050308 | 0.050308 | 0.050308 | 0.0 | 6.23 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.03 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.10 Other | | 0.08942 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 637750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637750 -343.10203 -343.10203 -108.74662 226.91594 43.473951 -596.62974 -343.10203 0 637800 -343.10467 -343.10467 -26.14293 -35.349306 -63.888308 20.808825 -343.10467 0 637900 -343.10478 -343.10478 1.0981271 1.3958645 0.84866274 1.0498541 -343.10478 0 638000 -343.10478 -343.10478 0.42474403 0.34754402 0.62912984 0.29755824 -343.10478 0 638100 -343.10478 -343.10478 -0.49868007 -0.82450489 -0.60828107 -0.063254248 -343.10478 0 638200 -343.10478 -343.10478 0.0063206615 -0.0052045176 0.0048676085 0.019298894 -343.10478 0 638300 -343.10478 -343.10478 0.0013998925 0.0027908985 -0.00012297923 0.0015317581 -343.10478 0 638400 -343.10478 -343.10478 8.6120003e-05 0.00065776116 -0.00018536063 -0.00021404052 -343.10478 0 638500 -343.10478 -343.10478 1.0002522e-07 4.4275019e-09 1.3529432e-07 1.6035385e-07 -343.10478 0 638600 -343.10478 -343.10478 5.5562412e-09 9.6262814e-09 7.8827899e-09 -8.4034756e-10 -343.10478 0 638617 -343.10478 -343.10478 3.6051725e-10 -5.8301129e-10 -4.6731534e-10 2.1318784e-09 -343.10478 0 Loop time of 0.526488 on 1 procs for 867 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.102029442 -343.104776935 -343.104776935 Force two-norm initial, final = 0.815916 4.08162e-12 Force max component initial, final = 0.739209 2.64178e-12 Final line search alpha, max atom move = 1 2.64178e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38205 | 0.38205 | 0.38205 | 0.0 | 72.57 Neigh | 0.058573 | 0.058573 | 0.058573 | 0.0 | 11.13 Comm | 0.018231 | 0.018231 | 0.018231 | 0.0 | 3.46 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.06 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.15 Other | | 0.06655 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 638617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638617 -343.19447 -343.19447 -69.039692 347.12892 66.46676 -620.71475 -343.19447 0 638700 -343.19749 -343.19749 16.803865 40.304753 -1.0074817 11.114324 -343.19749 0 638800 -343.19756 -343.19756 2.8090435 8.7988683 -1.5417441 1.1700064 -343.19756 0 638900 -343.19756 -343.19756 0.55001349 0.50346658 0.47512588 0.67144802 -343.19756 0 639000 -343.19756 -343.19756 0.47392558 0.28528164 0.67356878 0.4629263 -343.19756 0 639084 -343.19756 -343.19756 -0.0078515237 -0.026434944 -0.011984092 0.014864465 -343.19756 0 Loop time of 0.244633 on 1 procs for 467 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.1944703 -343.197562681 -343.197562681 Force two-norm initial, final = 0.907632 4.07602e-05 Force max component initial, final = 0.768925 3.27323e-05 Final line search alpha, max atom move = 1 3.27323e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18327 | 0.18327 | 0.18327 | 0.0 | 74.92 Neigh | 0.024957 | 0.024957 | 0.024957 | 0.0 | 10.20 Comm | 0.010068 | 0.010068 | 0.010068 | 0.0 | 4.12 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.04 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.15 Other | | 0.02586 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 639084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639084 -343.3022 -343.3022 -15.007206 477.96236 95.713364 -618.69734 -343.3022 0 639100 -343.305 -343.305 -60.907991 -22.538654 -102.92316 -57.262157 -343.305 0 639200 -343.30541 -343.30541 -2.4883321 24.421085 -6.7907569 -25.095325 -343.30541 0 639300 -343.30544 -343.30544 -1.1111789 -2.6858859 -0.81742459 0.16977363 -343.30544 0 639400 -343.30544 -343.30544 1.1445845 0.74255877 5.5120454 -2.8208507 -343.30544 0 639500 -343.30544 -343.30544 -0.072153821 -0.13519604 -0.097224368 0.015958943 -343.30544 0 639600 -343.30544 -343.30544 -0.035938772 -0.04657223 -0.019662453 -0.041581633 -343.30544 0 639700 -343.30544 -343.30544 -0.030470965 -0.06001622 -0.03813481 0.0067381351 -343.30544 0 639800 -343.30544 -343.30544 0.00097894766 -0.0017946708 0.0021862211 0.0025452927 -343.30544 0 639900 -343.30544 -343.30544 0.0037347028 0.0048864303 0.00058421691 0.0057334613 -343.30544 0 640000 -343.30544 -343.30544 -1.5762186e-05 0.00026675834 1.4017208e-05 -0.00032806211 -343.30544 0 640099 -343.30544 -343.30544 6.3155818e-07 1.1030722e-06 -1.2739162e-06 2.0655185e-06 -343.30544 0 Loop time of 0.552862 on 1 procs for 1015 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.302202236 -343.30544298 -343.30544298 Force two-norm initial, final = 0.996481 3.64457e-09 Force max component initial, final = 0.766328 2.55928e-09 Final line search alpha, max atom move = 1 2.55928e-09 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43181 | 0.43181 | 0.43181 | 0.0 | 78.11 Neigh | 0.032648 | 0.032648 | 0.032648 | 0.0 | 5.91 Comm | 0.032568 | 0.032568 | 0.032568 | 0.0 | 5.89 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.05 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.15 Other | | 0.05469 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640099 -343.42066 -343.42066 20.528583 572.81687 108.19642 -619.42754 -343.42066 0 640100 -343.42112 -343.42112 -12.848221 40.396563 -97.897263 18.956036 -343.42112 0 640200 -343.42402 -343.42402 14.853013 36.797762 8.8623137 -1.1010368 -343.42402 0 640300 -343.42406 -343.42406 -5.4606673 -2.691488 -5.6321837 -8.0583301 -343.42406 0 640400 -343.42407 -343.42407 -0.25335548 -0.49459414 -0.43207762 0.16660531 -343.42407 0 640446 -343.42407 -343.42407 -0.044481793 -0.01923817 -0.049775067 -0.064432143 -343.42407 0 Loop time of 0.19366 on 1 procs for 347 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 = -343.420656537 -343.424067968 -343.424067968 Force two-norm initial, final = 1.07327 0.000115358 Force max component initial, final = 0.767176 7.98369e-05 Final line search alpha, max atom move = 1 7.98369e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13124 | 0.13124 | 0.13124 | 0.0 | 67.77 Neigh | 0.031546 | 0.031546 | 0.031546 | 0.0 | 16.29 Comm | 0.0091953 | 0.0091953 | 0.0091953 | 0.0 | 4.75 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.06 Modify | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.16 Other | | 0.02125 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640446 -343.53867 -343.53867 9.5948044 570.98168 91.484919 -633.68219 -343.53867 0 640500 -343.54217 -343.54217 -51.394619 -28.274375 -86.630859 -39.278623 -343.54217 0 640600 -343.54228 -343.54228 -1.1026155 -1.7680203 -1.6169022 0.077076077 -343.54228 0 640700 -343.5423 -343.5423 0.91481955 0.47189886 1.2389253 1.0336345 -343.5423 0 640800 -343.5423 -343.5423 0.039975332 0.034674622 0.03629645 0.048954925 -343.5423 0 640900 -343.5423 -343.5423 0.03533939 0.051026831 0.026009953 0.028981386 -343.5423 0 641000 -343.5423 -343.5423 0.03175147 0.048774134 0.0070426996 0.039437576 -343.5423 0 641100 -343.5423 -343.5423 0.0038352689 0.0085091089 -0.0022413347 0.0052380326 -343.5423 0 641200 -343.5423 -343.5423 8.928774e-06 0.00016019769 -0.00015214501 1.8733647e-05 -343.5423 0 641300 -343.5423 -343.5423 4.7847806e-08 -6.0647682e-07 6.9930558e-07 5.0714651e-08 -343.5423 0 641374 -343.5423 -343.5423 5.407197e-08 7.7906808e-09 8.1329051e-08 7.3096179e-08 -343.5423 0 Loop time of 0.478443 on 1 procs for 928 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.538672688 -343.542297412 -343.542297412 Force two-norm initial, final = 1.08345 1.36023e-10 Force max component initial, final = 0.784816 1.00741e-10 Final line search alpha, max atom move = 1 1.00741e-10 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36354 | 0.36354 | 0.36354 | 0.0 | 75.98 Neigh | 0.031609 | 0.031609 | 0.031609 | 0.0 | 6.61 Comm | 0.021197 | 0.021197 | 0.021197 | 0.0 | 4.43 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.05 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.20 Other | | 0.06091 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641374 -343.64037 -343.64037 -6.1700143 498.71412 87.715125 -604.93928 -343.64037 0 641400 -343.64347 -343.64347 -38.754553 -47.829048 3.5215975 -71.95621 -343.64347 0 641500 -343.64377 -343.64377 -30.450886 -17.628537 -1.4753005 -72.248821 -343.64377 0 641600 -343.64377 -343.64377 0.28848262 2.6085296 -0.15912502 -1.5839568 -343.64377 0 641700 -343.64377 -343.64377 -0.022030415 -0.25534773 -0.55994439 0.74920087 -343.64377 0 641800 -343.64377 -343.64377 0.003082694 -0.0092467903 0.0071533986 0.011341474 -343.64377 0 641900 -343.64377 -343.64377 -3.6129954e-06 -1.6544388e-06 -2.0360823e-05 1.1176276e-05 -343.64377 0 642000 -343.64377 -343.64377 -1.506464e-06 -7.2829008e-08 -5.0748581e-06 6.2829523e-07 -343.64377 0 642005 -343.64377 -343.64377 2.4941004e-07 2.392488e-07 1.1107618e-06 -6.0178051e-07 -343.64377 0 Loop time of 0.430502 on 1 procs for 631 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.640373833 -343.643773855 -343.643773855 Force two-norm initial, final = 0.99824 1.72189e-09 Force max component initial, final = 0.749226 1.37586e-09 Final line search alpha, max atom move = 1 1.37586e-09 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34863 | 0.34863 | 0.34863 | 0.0 | 80.98 Neigh | 0.028597 | 0.028597 | 0.028597 | 0.0 | 6.64 Comm | 0.014083 | 0.014083 | 0.014083 | 0.0 | 3.27 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.06 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.15 Other | | 0.03828 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 642005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642005 -343.7194 -343.7194 -62.92526 248.65475 135.64018 -573.07072 -343.7194 0 642100 -343.72255 -343.72255 -13.462902 11.851347 -33.572005 -18.668047 -343.72255 0 642200 -343.72261 -343.72261 -14.319093 -0.16718167 -18.259876 -24.530223 -343.72261 0 642300 -343.72261 -343.72261 -0.43239469 -0.026409179 -0.31395113 -0.95682376 -343.72261 0 642400 -343.72261 -343.72261 -0.07323857 0.061084329 0.24496023 -0.52576027 -343.72261 0 642474 -343.72261 -343.72261 0.0095502148 0.0052066218 0.0090466047 0.014397418 -343.72261 0 Loop time of 0.42349 on 1 procs for 469 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.719402335 -343.722613715 -343.722613715 Force two-norm initial, final = 0.81519 2.42606e-05 Force max component initial, final = 0.709762 1.78379e-05 Final line search alpha, max atom move = 1 1.78379e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31543 | 0.31543 | 0.31543 | 0.0 | 74.48 Neigh | 0.049402 | 0.049402 | 0.049402 | 0.0 | 11.67 Comm | 0.01198 | 0.01198 | 0.01198 | 0.0 | 2.83 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.04 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.11 Other | | 0.04603 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 142 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642474 -343.78489 -343.78489 -185.37576 -169.21798 202.8286 -589.7379 -343.78489 0 642500 -343.78817 -343.78817 -19.020971 3.9389738 -12.027441 -48.974445 -343.78817 0 642600 -343.78849 -343.78849 7.0437893 1.6197473 17.992903 1.5187177 -343.78849 0 642700 -343.7885 -343.7885 0.44667594 2.2445619 -0.30948426 -0.59504981 -343.7885 0 642800 -343.7885 -343.7885 0.0017265868 0.088361688 0.035729957 -0.11891189 -343.7885 0 642900 -343.7885 -343.7885 -0.0430775 -0.055209594 -0.0015875557 -0.072435349 -343.7885 0 642915 -343.7885 -343.7885 0.019424184 0.021569815 0.024173073 0.012529664 -343.7885 0 Loop time of 0.234374 on 1 procs for 441 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 = -343.784892943 -343.7885034 -343.7885034 Force two-norm initial, final = 0.82505 6.86931e-05 Force max component initial, final = 0.730356 2.99222e-05 Final line search alpha, max atom move = 1 2.99222e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17043 | 0.17043 | 0.17043 | 0.0 | 72.72 Neigh | 0.026272 | 0.026272 | 0.026272 | 0.0 | 11.21 Comm | 0.010351 | 0.010351 | 0.010351 | 0.0 | 4.42 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.06 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.17 Other | | 0.02679 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642915 -343.84277 -343.84277 -279.02109 -532.16876 257.94052 -562.83503 -343.84277 0 643000 -343.84607 -343.84607 1.3376744 2.8585076 1.4296012 -0.2750857 -343.84607 0 643100 -343.84613 -343.84613 0.15425434 -0.24420814 0.67196773 0.035003421 -343.84613 0 643200 -343.84613 -343.84613 0.2943209 0.27837624 0.30757203 0.29701444 -343.84613 0 643300 -343.84613 -343.84613 -0.010761823 0.065320822 -0.13554929 0.037942999 -343.84613 0 643400 -343.84613 -343.84613 -0.11385661 -0.023590267 -0.10456518 -0.21341438 -343.84613 0 643500 -343.84613 -343.84613 0.025390525 0.029689486 0.015013693 0.031468396 -343.84613 0 643600 -343.84613 -343.84613 -0.0002650731 -0.0011811822 -0.00039969018 0.00078565308 -343.84613 0 643632 -343.84613 -343.84613 -0.00012831557 -0.0010687556 -0.0024044497 0.0030882586 -343.84613 0 Loop time of 0.495936 on 1 procs for 717 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.842768161 -343.846127043 -343.846127043 Force two-norm initial, final = 1.02888 5.03457e-06 Force max component initial, final = 0.696901 3.82398e-06 Final line search alpha, max atom move = 1 3.82398e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39878 | 0.39878 | 0.39878 | 0.0 | 80.41 Neigh | 0.021564 | 0.021564 | 0.021564 | 0.0 | 4.35 Comm | 0.014399 | 0.014399 | 0.014399 | 0.0 | 2.90 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.03 Modify | 0.016304 | 0.016304 | 0.016304 | 0.0 | 3.29 Other | | 0.04472 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643632 -343.88167 -343.88167 -204.03801 -631.06378 320.20838 -301.25863 -343.88167 0 643700 -343.88331 -343.88331 11.398179 1.7778812 19.685504 12.731153 -343.88331 0 643800 -343.88335 -343.88335 -9.0222133 -9.2851872 -4.9921565 -12.789296 -343.88335 0 643900 -343.88336 -343.88336 -0.12335289 0.59695083 -0.97538462 0.0083751129 -343.88336 0 644000 -343.88336 -343.88336 0.44011221 0.66977654 0.31016071 0.34039938 -343.88336 0 644100 -343.88336 -343.88336 0.0019069215 0.0040638622 -0.0048848833 0.0065417856 -343.88336 0 644200 -343.88336 -343.88336 0.0012331167 0.0005186461 0.0017404798 0.0014402241 -343.88336 0 644300 -343.88336 -343.88336 0.0021421989 0.00058294092 0.0030562821 0.0027873737 -343.88336 0 644400 -343.88336 -343.88336 4.860697e-07 5.4059636e-07 4.6847587e-07 4.4913686e-07 -343.88336 0 644475 -343.88336 -343.88336 9.0748087e-09 -8.8528829e-09 3.264466e-08 3.4326489e-09 -343.88336 0 Loop time of 0.4224 on 1 procs for 843 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 = -343.881665955 -343.88335899 -343.88335899 Force two-norm initial, final = 0.960624 4.61007e-11 Force max component initial, final = 0.781187 4.03812e-11 Final line search alpha, max atom move = 1 4.03812e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32148 | 0.32148 | 0.32148 | 0.0 | 76.11 Neigh | 0.022352 | 0.022352 | 0.022352 | 0.0 | 5.29 Comm | 0.019849 | 0.019849 | 0.019849 | 0.0 | 4.70 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.07 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.18 Other | | 0.05767 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 644475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644475 -343.89016 -343.89016 -2.7650821 -501.82942 389.62082 103.91335 -343.89016 0 644500 -343.89107 -343.89107 -7.2945198 4.8238488 -11.210037 -15.497371 -343.89107 0 644600 -343.89112 -343.89112 -1.8732729 -1.2815393 -1.432805 -2.9054744 -343.89112 0 644700 -343.89113 -343.89113 -4.477431 -2.3319639 -5.174465 -5.925864 -343.89113 0 644800 -343.89113 -343.89113 -1.9710592 -1.9932917 -1.9146866 -2.0051994 -343.89113 0 644900 -343.89113 -343.89113 -0.010480399 -0.0058504354 -0.015138307 -0.010452456 -343.89113 0 644974 -343.89113 -343.89113 0.0040881335 0.027719495 0.028874305 -0.044329399 -343.89113 0 Loop time of 0.383411 on 1 procs for 499 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.89016305 -343.891128339 -343.891128339 Force two-norm initial, final = 0.802719 7.44838e-05 Force max component initial, final = 0.621106 5.48609e-05 Final line search alpha, max atom move = 1 5.48609e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26944 | 0.26944 | 0.26944 | 0.0 | 70.28 Neigh | 0.013834 | 0.013834 | 0.013834 | 0.0 | 3.61 Comm | 0.036708 | 0.036708 | 0.036708 | 0.0 | 9.57 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.04 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.15 Other | | 0.0627 | | | 16.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 644974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644974 -343.86913 -343.86913 206.6068 -253.47919 442.31106 430.98852 -343.86913 0 645000 -343.87103 -343.87103 4.9934152 -0.97920593 6.4897791 9.4696725 -343.87103 0 645100 -343.87118 -343.87118 -5.9949206 -19.439389 -2.0482633 3.50289 -343.87118 0 645200 -343.87119 -343.87119 -0.87666369 -0.6414109 -1.4289014 -0.55967878 -343.87119 0 645300 -343.87119 -343.87119 -0.31687919 -0.48203272 0.0085317222 -0.47713657 -343.87119 0 645400 -343.87119 -343.87119 -0.02900533 -0.0038715363 -0.052269474 -0.03087498 -343.87119 0 645500 -343.87119 -343.87119 -0.044006042 -0.05874352 -0.023254999 -0.050019608 -343.87119 0 645600 -343.87119 -343.87119 -0.0024192508 -0.00058260989 -0.0022278825 -0.0044472599 -343.87119 0 645610 -343.87119 -343.87119 -0.0012996435 -0.0027675819 -0.0013361353 0.00020478675 -343.87119 0 Loop time of 0.318297 on 1 procs for 636 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 = -343.869128779 -343.87119078 -343.87119078 Force two-norm initial, final = 0.843298 4.20847e-06 Force max component initial, final = 0.547441 3.42767e-06 Final line search alpha, max atom move = 1 3.42767e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23306 | 0.23306 | 0.23306 | 0.0 | 73.22 Neigh | 0.028361 | 0.028361 | 0.028361 | 0.0 | 8.91 Comm | 0.016125 | 0.016125 | 0.016125 | 0.0 | 5.07 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.08 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.20 Other | | 0.03987 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 645610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645610 -343.82694 -343.82694 352.31216 -47.364004 484.26216 620.03834 -343.82694 0 645700 -343.83036 -343.83036 -3.3960724 -23.911164 22.401792 -8.6788451 -343.83036 0 645800 -343.8304 -343.8304 0.52916032 0.88793695 6.600117 -5.9005729 -343.8304 0 645900 -343.8304 -343.8304 0.65044043 1.3324968 0.61326253 0.0055619979 -343.8304 0 646000 -343.8304 -343.8304 0.017096091 0.37582273 0.13968625 -0.46422071 -343.8304 0 646100 -343.8304 -343.8304 -0.00024435154 0.012945178 -0.020379322 0.0067010897 -343.8304 0 646146 -343.8304 -343.8304 -0.012820097 -0.028506656 0.0087503057 -0.018703939 -343.8304 0 Loop time of 0.282399 on 1 procs for 536 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 = -343.82694099 -343.830398737 -343.830398737 Force two-norm initial, final = 1.00163 4.52683e-05 Force max component initial, final = 0.767545 3.53107e-05 Final line search alpha, max atom move = 1 3.53107e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20833 | 0.20833 | 0.20833 | 0.0 | 73.77 Neigh | 0.025156 | 0.025156 | 0.025156 | 0.0 | 8.91 Comm | 0.012974 | 0.012974 | 0.012974 | 0.0 | 4.59 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.07 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.19 Other | | 0.0352 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 646146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646146 -343.77169 -343.77169 395.22278 18.440102 482.12561 685.10262 -343.77169 0 646200 -343.77558 -343.77558 1.9384617 -5.9270189 3.8369025 7.9055013 -343.77558 0 646300 -343.7757 -343.7757 -0.32458919 -0.12643153 -0.25624602 -0.59109003 -343.7757 0 646400 -343.7757 -343.7757 -0.43654199 -0.52310126 -0.39189062 -0.39463409 -343.7757 0 646500 -343.7757 -343.7757 -0.34907457 -0.57621639 0.0083418068 -0.47934912 -343.7757 0 646600 -343.7757 -343.7757 0.075642278 0.120442 0.10985853 -0.0033737011 -343.7757 0 646700 -343.7757 -343.7757 0.030162985 0.05223448 0.0017954165 0.036459058 -343.7757 0 646800 -343.7757 -343.7757 0.057644016 0.043720704 0.033500925 0.095710418 -343.7757 0 646900 -343.7757 -343.7757 0.013313289 -0.004145027 0.15583304 -0.11174814 -343.7757 0 647000 -343.7757 -343.7757 -0.0030438288 -0.0035797048 0.0012033822 -0.0067551638 -343.7757 0 647028 -343.7757 -343.7757 -0.0055568197 -0.0048349834 -0.0058648666 -0.0059706091 -343.7757 0 Loop time of 0.412165 on 1 procs for 882 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 = -343.771689701 -343.775700766 -343.775700766 Force two-norm initial, final = 1.06563 1.34254e-05 Force max component initial, final = 0.848343 7.39384e-06 Final line search alpha, max atom move = 1 7.39384e-06 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31586 | 0.31586 | 0.31586 | 0.0 | 76.63 Neigh | 0.023799 | 0.023799 | 0.023799 | 0.0 | 5.77 Comm | 0.017874 | 0.017874 | 0.017874 | 0.0 | 4.34 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.05 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.19 Other | | 0.05363 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647028 -343.71119 -343.71119 273.12722 -107.65499 351.32719 575.70947 -343.71119 0 647100 -343.71404 -343.71404 6.8561579 -23.70791 42.602186 1.6741979 -343.71404 0 647200 -343.71412 -343.71412 -0.38867313 -1.2878576 -1.2114269 1.3332652 -343.71412 0 647300 -343.71413 -343.71413 0.13590643 0.59184401 0.59131341 -0.77543812 -343.71413 0 647400 -343.71413 -343.71413 0.0016140447 0.010302423 -0.029663968 0.02420368 -343.71413 0 647500 -343.71413 -343.71413 0.0001660628 -0.0018594754 0.0021037622 0.00025390161 -343.71413 0 647600 -343.71413 -343.71413 -1.4185235e-06 -5.2457423e-06 1.4063624e-06 -4.1619059e-07 -343.71413 0 647605 -343.71413 -343.71413 -3.7507791e-07 1.2531979e-05 -4.7471026e-05 3.3813813e-05 -343.71413 0 Loop time of 0.349506 on 1 procs for 577 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.711185884 -343.714128323 -343.714128323 Force two-norm initial, final = 0.870477 7.67249e-08 Force max component initial, final = 0.713135 5.88025e-08 Final line search alpha, max atom move = 1 5.88025e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24427 | 0.24427 | 0.24427 | 0.0 | 69.89 Neigh | 0.031837 | 0.031837 | 0.031837 | 0.0 | 9.11 Comm | 0.014743 | 0.014743 | 0.014743 | 0.0 | 4.22 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.07 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.16 Other | | 0.05783 | | | 16.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647605 -343.65131 -343.65131 53.765881 -302.51337 108.66177 355.14924 -343.65131 0 647700 -343.65255 -343.65255 -20.688461 -18.303703 -20.320563 -23.441115 -343.65255 0 647800 -343.65257 -343.65257 -1.1884635 0.63115508 0.51455615 -4.7111018 -343.65257 0 647900 -343.65257 -343.65257 0.15454979 0.40575212 -0.17140643 0.22930367 -343.65257 0 648000 -343.65257 -343.65257 0.007834982 -0.040882715 -0.013317365 0.077705026 -343.65257 0 648100 -343.65257 -343.65257 -0.0060200506 0.024333353 -0.068271055 0.02587755 -343.65257 0 648200 -343.65257 -343.65257 0.00013795254 -0.0007459318 0.0017768838 -0.00061709433 -343.65257 0 648230 -343.65257 -343.65257 0.0016751552 0.0029594368 0.0051946929 -0.0031286642 -343.65257 0 Loop time of 0.334139 on 1 procs for 625 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 = -343.651308739 -343.652571787 -343.652571787 Force two-norm initial, final = 0.607854 8.43794e-06 Force max component initial, final = 0.440038 6.43586e-06 Final line search alpha, max atom move = 1 6.43586e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24547 | 0.24547 | 0.24547 | 0.0 | 73.46 Neigh | 0.027335 | 0.027335 | 0.027335 | 0.0 | 8.18 Comm | 0.015827 | 0.015827 | 0.015827 | 0.0 | 4.74 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.09 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.36 Other | | 0.04402 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 648230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648230 -343.59651 -343.59651 -112.80806 -406.73277 -101.29578 169.60437 -343.59651 0 648300 -343.59686 -343.59686 -0.92814186 -1.7292759 -0.38134161 -0.67380806 -343.59686 0 648400 -343.59687 -343.59687 -1.600482 -1.210878 -0.79644346 -2.7941246 -343.59687 0 648500 -343.59687 -343.59687 -0.58728381 -0.87353969 0.46609933 -1.354411 -343.59687 0 648600 -343.59687 -343.59687 -0.1888199 -0.33976787 -0.31285416 0.08616233 -343.59687 0 648700 -343.59687 -343.59687 -0.0086464778 -0.0083186191 -0.0083521026 -0.0092687118 -343.59687 0 648800 -343.59687 -343.59687 -4.5986172e-05 -8.2120309e-05 -5.334916e-05 -2.4890456e-06 -343.59687 0 648824 -343.59687 -343.59687 9.1565881e-06 2.6340751e-05 4.9518897e-06 -3.8228762e-06 -343.59687 0 Loop time of 0.552289 on 1 procs for 594 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.596511487 -343.596870941 -343.596870941 Force two-norm initial, final = 0.563848 1.24423e-07 Force max component initial, final = 0.503978 3.26453e-08 Final line search alpha, max atom move = 1 3.26453e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4144 | 0.4144 | 0.4144 | 0.0 | 75.03 Neigh | 0.043108 | 0.043108 | 0.043108 | 0.0 | 7.81 Comm | 0.026654 | 0.026654 | 0.026654 | 0.0 | 4.83 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.04 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.11 Other | | 0.06726 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 648824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648824 -343.55107 -343.55107 -153.48983 -372.96286 -174.7921 87.285462 -343.55107 0 648900 -343.55119 -343.55119 -2.6516949 -1.9276932 -0.93816808 -5.0892235 -343.55119 0 649000 -343.55119 -343.55119 -0.10248461 -0.13747586 -0.70565363 0.53567565 -343.55119 0 649100 -343.55119 -343.55119 0.65463521 0.616605 0.50447231 0.84282831 -343.55119 0 649200 -343.55119 -343.55119 0.037244269 0.031238935 0.049093051 0.031400821 -343.55119 0 649300 -343.55119 -343.55119 -0.00050712707 -0.0038076729 0.0069887179 -0.0047024262 -343.55119 0 649400 -343.55119 -343.55119 0.00011600099 0.000198299 0.00028011798 -0.00013041402 -343.55119 0 649500 -343.55119 -343.55119 -1.7849925e-06 -2.5357359e-06 -9.0429418e-09 -2.8101986e-06 -343.55119 0 649520 -343.55119 -343.55119 -9.1215542e-07 -1.1137165e-06 -3.171657e-06 1.5489072e-06 -343.55119 0 Loop time of 0.363896 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 = -343.551068648 -343.551194446 -343.551194446 Force two-norm initial, final = 0.522489 6.21826e-09 Force max component initial, final = 0.462087 3.92921e-09 Final line search alpha, max atom move = 1 3.92921e-09 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27949 | 0.27949 | 0.27949 | 0.0 | 76.80 Neigh | 0.013481 | 0.013481 | 0.013481 | 0.0 | 3.70 Comm | 0.016585 | 0.016585 | 0.016585 | 0.0 | 4.56 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.06 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.20 Other | | 0.05338 | | | 14.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 649520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649520 -343.51881 -343.51881 -103.06631 -249.17512 -135.9948 75.971003 -343.51881 0 649600 -343.51888 -343.51888 1.2314689 0.25988154 1.2172672 2.217258 -343.51888 0 649700 -343.51888 -343.51888 0.030838504 0.02569149 0.02652396 0.040300062 -343.51888 0 649800 -343.51888 -343.51888 -0.00029870538 0.0024729243 -0.0039424841 0.0005734437 -343.51888 0 649900 -343.51888 -343.51888 0.00018410939 0.00038464319 0.00031370847 -0.00014602349 -343.51888 0 649926 -343.51888 -343.51888 5.2724602e-08 -4.6722969e-07 9.5026169e-07 -3.248582e-07 -343.51888 0 Loop time of 0.21733 on 1 procs for 406 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.518809482 -343.518880246 -343.518880246 Force two-norm initial, final = 0.3648 2.49681e-09 Force max component initial, final = 0.308675 1.17713e-09 Final line search alpha, max atom move = 1 1.17713e-09 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16601 | 0.16601 | 0.16601 | 0.0 | 76.39 Neigh | 0.0066872 | 0.0066872 | 0.0066872 | 0.0 | 3.08 Comm | 0.010741 | 0.010741 | 0.010741 | 0.0 | 4.94 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.06 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.21 Other | | 0.03331 | | | 15.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 649926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649926 -343.50349 -343.50349 -35.950796 -104.47885 -61.411893 58.038352 -343.50349 0 650000 -343.50352 -343.50352 -0.13842419 -1.6406212 1.9024781 -0.67712957 -343.50352 0 650100 -343.50352 -343.50352 0.2920357 0.12695149 0.68101108 0.068144547 -343.50352 0 650193 -343.50352 -343.50352 -0.041535522 -0.10675867 -0.014995798 -0.0028520986 -343.50352 0 Loop time of 0.147201 on 1 procs for 267 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 = -343.503491983 -343.50352063 -343.50352063 Force two-norm initial, final = 0.167351 0.000138292 Force max component initial, final = 0.129415 0.000132242 Final line search alpha, max atom move = 1 0.000132242 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11359 | 0.11359 | 0.11359 | 0.0 | 77.17 Neigh | 0.0045464 | 0.0045464 | 0.0045464 | 0.0 | 3.09 Comm | 0.0068359 | 0.0068359 | 0.0068359 | 0.0 | 4.64 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.05 Modify | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.21 Other | | 0.02184 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 650193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650193 -343.50713 -343.50713 16.902554 24.501299 14.923201 11.283163 -343.50713 0 650200 -343.50714 -343.50714 -2.654801 -0.47902171 -5.5353153 -1.9500658 -343.50714 0 650300 -343.50714 -343.50714 0.13050695 0.15047401 0.35974266 -0.11869581 -343.50714 0 650400 -343.50714 -343.50714 0.030467134 -0.025312893 0.01447851 0.10223578 -343.50714 0 650500 -343.50714 -343.50714 -0.0019092874 0.022175758 -0.025472257 -0.0024313629 -343.50714 0 650600 -343.50714 -343.50714 -1.0890159e-05 -2.6509622e-06 -1.7576775e-05 -1.2442739e-05 -343.50714 0 650691 -343.50714 -343.50714 -4.004632e-10 -4.5483847e-08 3.0762906e-08 1.3519552e-08 -343.50714 0 Loop time of 0.336732 on 1 procs for 498 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 = -343.507129512 -343.507140906 -343.507140906 Force two-norm initial, final = 0.040578 7.50852e-11 Force max component initial, final = 0.030348 5.63377e-11 Final line search alpha, max atom move = 1 5.63377e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27013 | 0.27013 | 0.27013 | 0.0 | 80.22 Neigh | 0.0016482 | 0.0016482 | 0.0016482 | 0.0 | 0.49 Comm | 0.014355 | 0.014355 | 0.014355 | 0.0 | 4.26 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.04 Modify | 0.0023007 | 0.0023007 | 0.0023007 | 0.0 | 0.68 Other | | 0.04816 | | | 14.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 650691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650691 -343.52912 -343.52912 74.506809 157.49567 91.469734 -25.444983 -343.52912 0 650700 -343.52914 -343.52914 -1.380175 -1.6947449 0.45699098 -2.9027712 -343.52914 0 650800 -343.52915 -343.52915 0.18139822 0.38335246 -0.10734437 0.26818658 -343.52915 0 650900 -343.52915 -343.52915 0.045069983 0.013200259 0.10849706 0.013512627 -343.52915 0 651000 -343.52915 -343.52915 0.016240045 0.011152631 0.02664552 0.010921984 -343.52915 0 651100 -343.52915 -343.52915 -0.00036293554 0.0015123004 -0.00057039078 -0.0020307162 -343.52915 0 651133 -343.52915 -343.52915 0.003695847 0.0063109339 0.0013845428 0.0033920644 -343.52915 0 Loop time of 0.304079 on 1 procs for 442 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.529119654 -343.529145691 -343.529145691 Force two-norm initial, final = 0.228426 9.08736e-06 Force max component initial, final = 0.195082 7.81682e-06 Final line search alpha, max atom move = 1 7.81682e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25444 | 0.25444 | 0.25444 | 0.0 | 83.67 Neigh | 0.0017762 | 0.0017762 | 0.0017762 | 0.0 | 0.58 Comm | 0.010921 | 0.010921 | 0.010921 | 0.0 | 3.59 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.06 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.18 Other | | 0.03622 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 651133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651133 -343.56667 -343.56667 143.48688 301.20366 160.36246 -31.105487 -343.56667 0 651200 -343.56673 -343.56673 0.18446472 0.37062866 -0.078094653 0.26086014 -343.56673 0 651300 -343.56673 -343.56673 -0.059842786 -0.075120417 -0.008334929 -0.096073013 -343.56673 0 651400 -343.56673 -343.56673 0.04714768 0.020983115 0.037437191 0.083022735 -343.56673 0 651500 -343.56673 -343.56673 -0.028365251 -0.058591906 -0.035383793 0.0088799458 -343.56673 0 651600 -343.56673 -343.56673 3.9732485e-05 0.00053073616 -0.00037392997 -3.7608738e-05 -343.56673 0 651667 -343.56673 -343.56673 2.6718096e-06 2.2807955e-06 3.8148548e-06 1.9197784e-06 -343.56673 0 Loop time of 0.361668 on 1 procs for 534 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.566673657 -343.566734674 -343.566734674 Force two-norm initial, final = 0.424922 9.20901e-09 Force max component initial, final = 0.37311 4.72597e-09 Final line search alpha, max atom move = 1 4.72597e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28364 | 0.28364 | 0.28364 | 0.0 | 78.43 Neigh | 0.0044167 | 0.0044167 | 0.0044167 | 0.0 | 1.22 Comm | 0.013873 | 0.013873 | 0.013873 | 0.0 | 3.84 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.08 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.18 Other | | 0.0588 | | | 16.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 651667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651667 -343.61609 -343.61609 168.78004 398.83342 167.13842 -59.631713 -343.61609 0 651700 -343.61622 -343.61622 0.31447596 0.59961955 0.52816937 -0.18436102 -343.61622 0 651800 -343.61622 -343.61622 0.014783626 0.98171056 0.10074515 -1.0381048 -343.61622 0 651900 -343.61622 -343.61622 -0.051549772 -0.032448141 -0.10833932 -0.013861858 -343.61622 0 651987 -343.61622 -343.61622 0.0070886862 1.3877376e-05 0.027926097 -0.006673916 -343.61622 0 Loop time of 0.169197 on 1 procs for 320 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.616093822 -343.616221979 -343.616221979 Force two-norm initial, final = 0.541725 3.85327e-05 Force max component initial, final = 0.494112 3.46021e-05 Final line search alpha, max atom move = 1 3.46021e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13151 | 0.13151 | 0.13151 | 0.0 | 77.73 Neigh | 0.0051172 | 0.0051172 | 0.0051172 | 0.0 | 3.02 Comm | 0.0075173 | 0.0075173 | 0.0075173 | 0.0 | 4.44 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.07 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.23 Other | | 0.02455 | | | 14.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 651987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651987 -343.67343 -343.67343 74.345778 364.61383 38.874479 -180.45098 -343.67343 0 652000 -343.67384 -343.67384 13.542266 -1.1950657 4.8900625 36.931801 -343.67384 0 652100 -343.67391 -343.67391 0.87705758 1.2333403 3.2991887 -1.9013562 -343.67391 0 652200 -343.67391 -343.67391 -1.2604813 -2.1110277 -1.4477056 -0.2227107 -343.67391 0 652300 -343.67391 -343.67391 -0.079863838 -0.32959514 -0.2912997 0.38130333 -343.67391 0 652400 -343.67392 -343.67392 -0.19355945 -0.10826147 -0.40067063 -0.071746258 -343.67392 0 652500 -343.67392 -343.67392 -0.10831182 -0.12865825 -0.019791998 -0.17648522 -343.67392 0 652600 -343.67392 -343.67392 -0.025980454 0.0025546289 -0.059050641 -0.02144535 -343.67392 0 652700 -343.67392 -343.67392 -0.0029028332 0.0041092404 -0.0074740193 -0.0053437207 -343.67392 0 652800 -343.67392 -343.67392 -0.028779985 -0.036058592 -0.030307613 -0.019973749 -343.67392 0 652805 -343.67392 -343.67392 0.0069034206 0.0062423351 0.0049257204 0.0095422065 -343.67392 0 Loop time of 0.491689 on 1 procs for 818 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 = -343.673433779 -343.673915055 -343.673915055 Force two-norm initial, final = 0.512523 1.57301e-05 Force max component initial, final = 0.451788 1.18264e-05 Final line search alpha, max atom move = 1 1.18264e-05 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39199 | 0.39199 | 0.39199 | 0.0 | 79.72 Neigh | 0.010232 | 0.010232 | 0.010232 | 0.0 | 2.08 Comm | 0.020395 | 0.020395 | 0.020395 | 0.0 | 4.15 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.05 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.18 Other | | 0.06793 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 652805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652805 -343.73323 -343.73323 -133.1331 189.86092 -201.96263 -387.29759 -343.73323 0 652900 -343.73476 -343.73476 4.1114353 3.0806533 11.852967 -2.5993143 -343.73476 0 653000 -343.73477 -343.73477 -2.748884 -3.2635891 -0.091771132 -4.8912917 -343.73477 0 653100 -343.73477 -343.73477 -0.10758212 -1.0667807 -0.28887476 1.0329091 -343.73477 0 653200 -343.73477 -343.73477 -0.13017357 -0.20053533 -0.055469641 -0.13451574 -343.73477 0 653226 -343.73477 -343.73477 -0.0010429305 -0.0011321022 -0.0022625102 0.00026582101 -343.73477 0 Loop time of 0.243861 on 1 procs for 421 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.733230363 -343.734768612 -343.734768612 Force two-norm initial, final = 0.608408 8.10502e-06 Force max component initial, final = 0.479929 2.80389e-06 Final line search alpha, max atom move = 1 2.80389e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18421 | 0.18421 | 0.18421 | 0.0 | 75.54 Neigh | 0.019865 | 0.019865 | 0.019865 | 0.0 | 8.15 Comm | 0.01096 | 0.01096 | 0.01096 | 0.0 | 4.49 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.05 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.17 Other | | 0.02831 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653226 -343.78905 -343.78905 -325.90704 0.35269888 -413.00578 -565.06804 -343.78905 0 653300 -343.79191 -343.79191 0.25710253 8.3027104 2.5423136 -10.073716 -343.79191 0 653400 -343.79195 -343.79195 -0.14203309 1.3470639 -1.2490866 -0.52407651 -343.79195 0 653500 -343.79195 -343.79195 0.071511276 0.0017366042 -0.1012353 0.31403252 -343.79195 0 653600 -343.79195 -343.79195 -0.012473915 -0.033607728 -0.01016121 0.0063471944 -343.79195 0 653681 -343.79195 -343.79195 0.00583898 0.0034771322 0.0044496062 0.0095902015 -343.79195 0 Loop time of 0.405955 on 1 procs for 455 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.789049635 -343.791950968 -343.791950968 Force two-norm initial, final = 0.890701 1.41572e-05 Force max component initial, final = 0.700139 1.18814e-05 Final line search alpha, max atom move = 1 1.18814e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32074 | 0.32074 | 0.32074 | 0.0 | 79.01 Neigh | 0.025665 | 0.025665 | 0.025665 | 0.0 | 6.32 Comm | 0.012341 | 0.012341 | 0.012341 | 0.0 | 3.04 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.12 Other | | 0.04661 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 653681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653681 -343.83575 -343.83575 -377.57211 -39.376662 -490.08294 -603.25674 -343.83575 0 653700 -343.83868 -343.83868 15.786457 12.660896 13.653699 21.044776 -343.83868 0 653800 -343.839 -343.839 -1.3880206 -1.4471725 -0.87611157 -1.8407778 -343.839 0 653900 -343.83901 -343.83901 -0.21279968 -0.47558618 -0.60959717 0.44678432 -343.83901 0 654000 -343.83901 -343.83901 0.015694973 0.01972844 0.029638673 -0.0022821935 -343.83901 0 654100 -343.83901 -343.83901 0.00062749564 0.00054977864 0.00071106463 0.00062164365 -343.83901 0 654121 -343.83901 -343.83901 -0.00013897844 -0.00046839551 -0.00093208182 0.00098354202 -343.83901 0 Loop time of 0.492105 on 1 procs for 440 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.835751905 -343.839008799 -343.839008799 Force two-norm initial, final = 0.987412 1.93037e-06 Force max component initial, final = 0.74725 1.21813e-06 Final line search alpha, max atom move = 1 1.21813e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36111 | 0.36111 | 0.36111 | 0.0 | 73.38 Neigh | 0.050095 | 0.050095 | 0.050095 | 0.0 | 10.18 Comm | 0.036158 | 0.036158 | 0.036158 | 0.0 | 7.35 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.04 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.10 Other | | 0.04405 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 654121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654121 -343.86736 -343.86736 -283.23811 110.79312 -461.55576 -498.95169 -343.86736 0 654200 -343.86969 -343.86969 4.7993907 25.866155 1.9913082 -13.459291 -343.86969 0 654300 -343.86972 -343.86972 8.6698468 11.893996 9.7659218 4.3496226 -343.86972 0 654400 -343.86972 -343.86972 0.83595046 0.27672482 -0.75626848 2.9873951 -343.86972 0 654500 -343.86972 -343.86972 -0.095284116 0.015881689 -0.22774313 -0.07399091 -343.86972 0 654600 -343.86972 -343.86972 -0.11103716 -0.086540077 -0.11270041 -0.13387098 -343.86972 0 654700 -343.86972 -343.86972 -0.041976592 0.060387742 -0.052643222 -0.1336743 -343.86972 0 654800 -343.86972 -343.86972 -0.028120798 0.01939647 -0.079975522 -0.023783344 -343.86972 0 654900 -343.86972 -343.86972 0.00030975518 0.0013449942 -0.0035871549 0.0031714263 -343.86972 0 655000 -343.86972 -343.86972 -3.0109634e-05 -2.1665448e-05 -2.499992e-05 -4.3663535e-05 -343.86972 0 655100 -343.86972 -343.86972 -5.727986e-08 -5.4593504e-07 -1.1988407e-06 1.5729361e-06 -343.86972 0 655200 -343.86972 -343.86972 5.1716506e-10 2.117091e-10 2.7085381e-09 -1.368752e-09 -343.86972 0 655300 -343.86972 -343.86972 -1.2218812e-09 -9.9786413e-10 -2.535247e-09 -1.3253255e-10 -343.86972 0 655323 -343.86972 -343.86972 -5.1440046e-10 -1.0105154e-09 5.4923158e-10 -1.0819176e-09 -343.86972 0 Loop time of 0.915139 on 1 procs for 1202 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.86736296 -343.869721737 -343.869721737 Force two-norm initial, final = 0.870921 2.81422e-12 Force max component initial, final = 0.617853 1.33965e-12 Final line search alpha, max atom move = 1 1.33965e-12 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73667 | 0.73667 | 0.73667 | 0.0 | 80.50 Neigh | 0.017835 | 0.017835 | 0.017835 | 0.0 | 1.95 Comm | 0.048962 | 0.048962 | 0.048962 | 0.0 | 5.35 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.05 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.13 Other | | 0.11 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 66 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 : 655323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655323 -343.877 -343.877 -135.56011 338.67891 -420.10409 -325.25515 -343.877 0 655400 -343.87823 -343.87823 -1.4110267 -0.77536701 -2.8278259 -0.6298873 -343.87823 0 655500 -343.87824 -343.87824 1.5423731 0.87790931 1.3605763 2.3886337 -343.87824 0 655600 -343.87825 -343.87825 -0.095848289 -0.078598322 -0.0235441 -0.18540244 -343.87825 0 655700 -343.87825 -343.87825 0.030549794 -0.047013888 0.068741725 0.069921547 -343.87825 0 655800 -343.87825 -343.87825 -0.077551794 -0.098557056 -0.059518243 -0.074580083 -343.87825 0 655896 -343.87825 -343.87825 5.2454776e-06 0.00019896546 -6.386588e-05 -0.00011936315 -343.87825 0 Loop time of 0.560445 on 1 procs for 573 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.87700248 -343.878246175 -343.878246175 Force two-norm initial, final = 0.788649 3.63984e-07 Force max component initial, final = 0.520095 2.46164e-07 Final line search alpha, max atom move = 1 2.46164e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4214 | 0.4214 | 0.4214 | 0.0 | 75.19 Neigh | 0.038887 | 0.038887 | 0.038887 | 0.0 | 6.94 Comm | 0.051552 | 0.051552 | 0.051552 | 0.0 | 9.20 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.04 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.10 Other | | 0.04782 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 655896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655896 -343.85879 -343.85879 64.673552 569.60195 -365.07438 -10.506907 -343.85879 0 655900 -343.85921 -343.85921 -137.25305 -158.97852 17.485005 -270.26562 -343.85921 0 656000 -343.85965 -343.85965 2.7859419 13.858015 -0.080103236 -5.4200855 -343.85965 0 656100 -343.85967 -343.85967 0.25587699 -0.55016499 -1.2864953 2.6042912 -343.85967 0 656200 -343.85968 -343.85968 -0.0057842151 0.022576606 -0.01023579 -0.029693462 -343.85968 0 656300 -343.85968 -343.85968 0.0033819834 0.013867413 -0.0042709857 0.00054952293 -343.85968 0 656354 -343.85968 -343.85968 -0.00054745992 0.0018823969 -0.004257403 0.00073262629 -343.85968 0 Loop time of 0.491238 on 1 procs for 458 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.858791564 -343.859676694 -343.859676694 Force two-norm initial, final = 0.841975 5.85066e-06 Force max component initial, final = 0.705099 5.2733e-06 Final line search alpha, max atom move = 1 5.2733e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37984 | 0.37984 | 0.37984 | 0.0 | 77.32 Neigh | 0.036017 | 0.036017 | 0.036017 | 0.0 | 7.33 Comm | 0.011169 | 0.011169 | 0.011169 | 0.0 | 2.27 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.10 Other | | 0.06357 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 656354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656354 -343.81436 -343.81436 212.81536 599.012 -302.02868 341.46276 -343.81436 0 656400 -343.81619 -343.81619 -11.303386 -9.4434023 -10.27815 -14.188605 -343.81619 0 656500 -343.81624 -343.81624 0.5328635 4.0688428 -0.083364533 -2.3868878 -343.81624 0 656600 -343.81625 -343.81625 0.087169913 0.010540695 0.61083181 -0.35986276 -343.81625 0 656700 -343.81625 -343.81625 0.034941856 0.15530904 0.052267666 -0.10275114 -343.81625 0 656800 -343.81625 -343.81625 0.0046314689 0.020573619 -0.022674985 0.015995773 -343.81625 0 656900 -343.81625 -343.81625 -0.0017081603 -0.0016277242 -0.0025713818 -0.00092537485 -343.81625 0 657000 -343.81625 -343.81625 -3.0128972e-05 0.0019956808 -0.00011358539 -0.0019724823 -343.81625 0 657100 -343.81625 -343.81625 3.0060613e-08 3.334441e-05 -1.6216578e-05 -1.703765e-05 -343.81625 0 657200 -343.81625 -343.81625 -3.3849569e-11 -3.1873259e-08 2.3925662e-08 7.8460484e-09 -343.81625 0 657245 -343.81625 -343.81625 1.2017888e-08 1.1332418e-08 3.1518275e-08 -6.79703e-09 -343.81625 0 Loop time of 0.796621 on 1 procs for 891 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.814364154 -343.816248204 -343.816248204 Force two-norm initial, final = 0.944031 4.40557e-11 Force max component initial, final = 0.741547 3.90454e-11 Final line search alpha, max atom move = 1 3.90454e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60346 | 0.60346 | 0.60346 | 0.0 | 75.75 Neigh | 0.042206 | 0.042206 | 0.042206 | 0.0 | 5.30 Comm | 0.040187 | 0.040187 | 0.040187 | 0.0 | 5.04 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.04 Modify | 0.0013793 | 0.0013793 | 0.0013793 | 0.0 | 0.17 Other | | 0.1091 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657245 -343.75528 -343.75528 239.18102 410.17675 -243.69878 551.06508 -343.75528 0 657300 -343.75842 -343.75842 -1.6145744 0.33416165 1.1195784 -6.2974632 -343.75842 0 657400 -343.7585 -343.7585 10.502684 -0.97344685 13.854771 18.626727 -343.7585 0 657500 -343.7585 -343.7585 -1.7100209 -1.8794693 -1.9414339 -1.3091595 -343.7585 0 657600 -343.7585 -343.7585 -0.17227823 -0.11986308 -0.23878914 -0.15818249 -343.7585 0 657700 -343.7585 -343.7585 0.01344537 -0.043548949 0.0082843338 0.075600726 -343.7585 0 657800 -343.7585 -343.7585 0.094651549 0.15877612 0.053401481 0.071777046 -343.7585 0 657900 -343.7585 -343.7585 -0.0026384611 -0.005069084 -0.032337286 0.029490987 -343.7585 0 658000 -343.7585 -343.7585 -0.0017838111 -0.00042855369 0.01068348 -0.01560636 -343.7585 0 658100 -343.7585 -343.7585 -2.871119e-05 -3.1599519e-05 -2.9393635e-05 -2.5140417e-05 -343.7585 0 658200 -343.7585 -343.7585 -7.6166557e-08 -6.7764212e-08 -1.0842719e-07 -5.2308264e-08 -343.7585 0 658225 -343.7585 -343.7585 1.8014287e-07 1.8342742e-07 2.5689186e-07 1.0010932e-07 -343.7585 0 Loop time of 0.538785 on 1 procs for 980 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.755280133 -343.758502935 -343.758502935 Force two-norm initial, final = 0.927444 4.11869e-10 Force max component initial, final = 0.682318 3.18269e-10 Final line search alpha, max atom move = 1 3.18269e-10 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4087 | 0.4087 | 0.4087 | 0.0 | 75.86 Neigh | 0.031825 | 0.031825 | 0.031825 | 0.0 | 5.91 Comm | 0.02391 | 0.02391 | 0.02391 | 0.0 | 4.44 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.08 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.21 Other | | 0.07279 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 107 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658225 -343.68842 -343.68842 151.40137 53.4909 -183.48429 584.1975 -343.68842 0 658300 -343.69152 -343.69152 -17.310739 -21.457775 -35.033877 4.5594355 -343.69152 0 658400 -343.69157 -343.69157 2.7140749 2.2716136 1.6718373 4.1987739 -343.69157 0 658500 -343.69158 -343.69158 0.23708491 -0.27760864 0.93897389 0.049889476 -343.69158 0 658600 -343.69158 -343.69158 -0.51826054 -0.58798935 -0.36419121 -0.60260106 -343.69158 0 658700 -343.69158 -343.69158 -0.024371556 -0.037785755 -0.026317498 -0.0090114152 -343.69158 0 658800 -343.69158 -343.69158 0.042523204 0.0072918287 0.064338044 0.055939739 -343.69158 0 658900 -343.69158 -343.69158 0.022456393 0.020696632 0.015108028 0.03156452 -343.69158 0 659000 -343.69158 -343.69158 7.4471362e-05 -0.00025538672 0.001077798 -0.00059899716 -343.69158 0 659100 -343.69158 -343.69158 -8.0449599e-07 -1.1495286e-06 -9.3754888e-07 -3.2641049e-07 -343.69158 0 659200 -343.69158 -343.69158 9.2791203e-11 -1.2483301e-08 -1.2363035e-08 2.512471e-08 -343.69158 0 659300 -343.69158 -343.69158 5.1465812e-11 -1.4177646e-10 -1.1109731e-09 1.407147e-09 -343.69158 0 Loop time of 0.535162 on 1 procs for 1075 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 = -343.68841951 -343.69157724 -343.69157724 Force two-norm initial, final = 0.792879 2.84172e-12 Force max component initial, final = 0.723493 1.74233e-12 Final line search alpha, max atom move = 1 1.74233e-12 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41295 | 0.41295 | 0.41295 | 0.0 | 77.16 Neigh | 0.029729 | 0.029729 | 0.029729 | 0.0 | 5.56 Comm | 0.022834 | 0.022834 | 0.022834 | 0.0 | 4.27 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.07 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.20 Other | | 0.06824 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 659300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659300 -343.60277 -343.60277 42.652128 -342.74645 -122.20247 592.90531 -343.60277 0 659400 -343.60583 -343.60583 -1.2522858 -0.45103529 -1.867543 -1.4382789 -343.60583 0 659500 -343.60584 -343.60584 -1.4570106 -3.8213229 -0.43428341 -0.11542534 -343.60584 0 659600 -343.60584 -343.60584 0.099254122 0.18998575 0.075296192 0.03248042 -343.60584 0 659700 -343.60584 -343.60584 0.034595376 0.065290377 0.03899195 -0.00049619893 -343.60584 0 659800 -343.60584 -343.60584 0.045176417 0.050235226 0.026313359 0.058980664 -343.60584 0 659900 -343.60584 -343.60584 0.00033292471 -3.2473013e-05 0.00029347631 0.00073777083 -343.60584 0 660000 -343.60584 -343.60584 0.00016237463 -2.1556224e-05 3.9973702e-05 0.00046870643 -343.60584 0 660100 -343.60584 -343.60584 9.2399131e-07 8.2466267e-07 8.45248e-07 1.1020633e-06 -343.60584 0 660200 -343.60584 -343.60584 -1.6692629e-08 -1.2601141e-08 -2.5244381e-08 -1.2232366e-08 -343.60584 0 660226 -343.60584 -343.60584 -1.5136803e-09 -2.054203e-09 -2.4541945e-09 -3.2643449e-11 -343.60584 0 Loop time of 0.794203 on 1 procs for 926 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.602772824 -343.605840581 -343.605840581 Force two-norm initial, final = 0.889215 1.24865e-11 Force max component initial, final = 0.734354 3.03956e-12 Final line search alpha, max atom move = 1 3.03956e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63197 | 0.63197 | 0.63197 | 0.0 | 79.57 Neigh | 0.019994 | 0.019994 | 0.019994 | 0.0 | 2.52 Comm | 0.043702 | 0.043702 | 0.043702 | 0.0 | 5.50 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.04 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.11 Other | | 0.09728 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660226 -343.49336 -343.49336 -17.2697 -584.25768 -99.743364 632.19195 -343.49336 0 660300 -343.49674 -343.49674 -14.430093 -8.7860315 -6.7079621 -27.796284 -343.49674 0 660400 -343.49682 -343.49682 0.7615154 0.92595816 1.111158 0.24743002 -343.49682 0 660500 -343.49683 -343.49683 0.48056812 -0.11229161 1.0039207 0.55007529 -343.49683 0 660600 -343.49683 -343.49683 0.68175927 0.51275359 1.0878912 0.44463304 -343.49683 0 660700 -343.49683 -343.49683 -0.17491084 -0.056443078 -0.12152026 -0.34676919 -343.49683 0 660800 -343.49683 -343.49683 -0.029356575 -0.00049005915 0.0076063251 -0.095185991 -343.49683 0 660813 -343.49683 -343.49683 0.024697871 -0.016268521 0.049531165 0.040830968 -343.49683 0 Loop time of 0.588095 on 1 procs for 587 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.493364661 -343.496828209 -343.496828209 Force two-norm initial, final = 1.097 0.000102466 Force max component initial, final = 0.78301 6.13368e-05 Final line search alpha, max atom move = 1 6.13368e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42865 | 0.42865 | 0.42865 | 0.0 | 72.89 Neigh | 0.05531 | 0.05531 | 0.05531 | 0.0 | 9.40 Comm | 0.026407 | 0.026407 | 0.026407 | 0.0 | 4.49 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.11 Other | | 0.0769 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660813 -343.3733 -343.3733 -31.881558 -640.95266 -117.82968 663.13766 -343.3733 0 660900 -343.37687 -343.37687 2.2390283 -4.1129911 3.7444667 7.0856093 -343.37687 0 661000 -343.37692 -343.37692 -0.94025163 4.2030591 -6.2099616 -0.81385234 -343.37692 0 661100 -343.37693 -343.37693 -0.054306535 0.13095028 -0.033542449 -0.26032743 -343.37693 0 661200 -343.37693 -343.37693 0.14056219 0.28335463 0.25295543 -0.11462348 -343.37693 0 661300 -343.37693 -343.37693 0.00025126307 -0.00013585225 -0.00015831299 0.0010479544 -343.37693 0 661364 -343.37693 -343.37693 6.4074817e-07 -0.00058116216 0.00063072422 -4.7639811e-05 -343.37693 0 Loop time of 0.382384 on 1 procs for 551 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.373301861 -343.376930679 -343.376930679 Force two-norm initial, final = 1.17404 1.09328e-06 Force max component initial, final = 0.821312 7.81047e-07 Final line search alpha, max atom move = 1 7.81047e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2804 | 0.2804 | 0.2804 | 0.0 | 73.33 Neigh | 0.04656 | 0.04656 | 0.04656 | 0.0 | 12.18 Comm | 0.024931 | 0.024931 | 0.024931 | 0.0 | 6.52 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.04 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.12 Other | | 0.0299 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661364 -343.34175 -343.34175 3.0641512 -43.021432 -152.5377 204.75159 -343.34175 0 661400 -343.34206 -343.34206 -10.912246 -2.438308 -11.863747 -18.434684 -343.34206 0 661500 -343.34208 -343.34208 0.50603722 0.041114476 -0.10304786 1.5800451 -343.34208 0 661600 -343.34208 -343.34208 0.35937517 0.32770247 0.59106821 0.15935484 -343.34208 0 661700 -343.34208 -343.34208 0.0043933659 -0.0037490616 0.0089092773 0.008019882 -343.34208 0 661800 -343.34208 -343.34208 -2.9761436e-06 0.00010261136 -1.4319152e-05 -9.722064e-05 -343.34208 0 661842 -343.34208 -343.34208 -4.490285e-06 -9.4805812e-06 1.8414568e-05 -2.2404842e-05 -343.34208 0 Loop time of 0.233805 on 1 procs for 478 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.341751913 -343.342077336 -343.342077336 Force two-norm initial, final = 0.327718 3.82014e-08 Force max component initial, final = 0.253586 2.77452e-08 Final line search alpha, max atom move = 1 2.77452e-08 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18232 | 0.18232 | 0.18232 | 0.0 | 77.98 Neigh | 0.0089369 | 0.0089369 | 0.0089369 | 0.0 | 3.82 Comm | 0.010301 | 0.010301 | 0.010301 | 0.0 | 4.41 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.08 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.21 Other | | 0.03157 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 661842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661842 -343.21984 -343.21984 11.779099 -590.0741 -94.52331 719.9347 -343.21984 0 661900 -343.22368 -343.22368 4.8066178 46.809118 -7.5397299 -24.849534 -343.22368 0 662000 -343.22377 -343.22377 -1.1656154 -0.67044822 -1.1207244 -1.7056737 -343.22377 0 662100 -343.22378 -343.22378 -1.0898407 -1.5556915 -0.97215921 -0.74167152 -343.22378 0 662200 -343.22379 -343.22379 0.00088005542 -0.038909472 0.04113831 0.00041132852 -343.22379 0 662300 -343.22379 -343.22379 -0.00033637848 -0.00076536746 -4.6746013e-05 -0.00019702196 -343.22379 0 662400 -343.22379 -343.22379 -7.9445666e-05 -0.00010328399 -6.5339537e-05 -6.971347e-05 -343.22379 0 662500 -343.22379 -343.22379 -4.1967798e-06 1.1458709e-05 -8.0271776e-06 -1.6021871e-05 -343.22379 0 662516 -343.22379 -343.22379 -7.3708385e-06 6.1166954e-07 -1.3361292e-05 -9.3628935e-06 -343.22379 0 Loop time of 0.49294 on 1 procs for 674 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.219835874 -343.223785102 -343.223785102 Force two-norm initial, final = 1.18372 2.02763e-08 Force max component initial, final = 0.891656 1.65468e-08 Final line search alpha, max atom move = 1 1.65468e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37638 | 0.37638 | 0.37638 | 0.0 | 76.35 Neigh | 0.02693 | 0.02693 | 0.02693 | 0.0 | 5.46 Comm | 0.034035 | 0.034035 | 0.034035 | 0.0 | 6.90 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.05 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.13 Other | | 0.05469 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662516 -343.11671 -343.11671 85.450167 -416.77788 -67.499466 740.62785 -343.11671 0 662600 -343.12054 -343.12054 -41.574073 -41.952305 -40.853365 -41.916549 -343.12054 0 662700 -343.1206 -343.1206 3.3815976 -10.894505 9.8683577 11.17094 -343.1206 0 662800 -343.12061 -343.12061 -0.24208926 -0.15109377 -0.17425817 -0.40091584 -343.12061 0 662900 -343.12061 -343.12061 0.21773735 0.41184326 0.059628778 0.18174003 -343.12061 0 663000 -343.12061 -343.12061 0.19309926 0.41721303 0.27446681 -0.11238205 -343.12061 0 663100 -343.12061 -343.12061 -0.043808823 -0.11533243 0.042939674 -0.059033714 -343.12061 0 663200 -343.12061 -343.12061 0.030560809 -0.040503576 0.11181447 0.020371535 -343.12061 0 663300 -343.12061 -343.12061 0.044933626 0.018487091 0.072580311 0.043733477 -343.12061 0 663400 -343.12061 -343.12061 -0.0001175382 -3.2185321e-05 4.1537887e-05 -0.00036196716 -343.12061 0 663500 -343.12061 -343.12061 -1.0098757e-08 -1.3786112e-07 -9.5484918e-08 2.0304976e-07 -343.12061 0 663600 -343.12061 -343.12061 -5.3900486e-09 -7.2434878e-08 1.4023714e-08 4.2241018e-08 -343.12061 0 663676 -343.12061 -343.12061 -1.2231762e-09 -6.421238e-09 1.5048889e-09 1.2468207e-09 -343.12061 0 Loop time of 0.775815 on 1 procs for 1160 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.116708616 -343.120605522 -343.120605522 Force two-norm initial, final = 1.08385 8.50725e-12 Force max component initial, final = 0.91733 7.95728e-12 Final line search alpha, max atom move = 1 7.95728e-12 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61451 | 0.61451 | 0.61451 | 0.0 | 79.21 Neigh | 0.028547 | 0.028547 | 0.028547 | 0.0 | 3.68 Comm | 0.02588 | 0.02588 | 0.02588 | 0.0 | 3.34 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.05 Modify | 0.0012584 | 0.0012584 | 0.0012584 | 0.0 | 0.16 Other | | 0.1052 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 663676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663676 -343.03118 -343.03118 127.94547 -287.41293 -42.129959 713.37931 -343.03118 0 663700 -343.03436 -343.03436 -212.93991 -224.09935 -231.84322 -182.87715 -343.03436 0 663800 -343.03468 -343.03468 7.8326128 11.997696 -5.2369419 16.737085 -343.03468 0 663900 -343.03468 -343.03468 -0.14116143 -0.63898951 0.32790433 -0.11239911 -343.03468 0 664000 -343.03469 -343.03469 -0.34581231 0.092585164 -0.49655469 -0.63346739 -343.03469 0 664100 -343.03469 -343.03469 0.015136216 0.073871154 -0.069840637 0.041378132 -343.03469 0 664200 -343.03469 -343.03469 0.0075165928 0.0065117495 0.0072701824 0.0087678464 -343.03469 0 664300 -343.03469 -343.03469 -2.8843407e-05 0.00043142356 0.00060415212 -0.0011221059 -343.03469 0 664400 -343.03469 -343.03469 7.0378742e-05 8.2929294e-05 5.8029725e-05 7.0177209e-05 -343.03469 0 664500 -343.03469 -343.03469 -1.9334569e-07 -1.667934e-07 -8.5672705e-08 -3.2757096e-07 -343.03469 0 664600 -343.03469 -343.03469 5.0320493e-08 9.1713158e-08 2.604931e-08 3.3199011e-08 -343.03469 0 664700 -343.03469 -343.03469 -7.0075507e-09 -8.6523186e-09 -3.8771946e-09 -8.4931389e-09 -343.03469 0 664703 -343.03469 -343.03469 2.4520871e-08 3.321489e-08 1.6515748e-08 2.3831976e-08 -343.03469 0 Loop time of 0.835144 on 1 procs for 1027 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.031175474 -343.034685881 -343.034685881 Force two-norm initial, final = 0.982319 5.48232e-11 Force max component initial, final = 0.88369 4.11621e-11 Final line search alpha, max atom move = 1 4.11621e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66232 | 0.66232 | 0.66232 | 0.0 | 79.31 Neigh | 0.067571 | 0.067571 | 0.067571 | 0.0 | 8.09 Comm | 0.022373 | 0.022373 | 0.022373 | 0.0 | 2.68 Output | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.06 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.12 Other | | 0.0814 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 664703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664703 -342.96415 -342.96415 152.48911 -173.60447 -21.601106 652.67292 -342.96415 0 664800 -342.96704 -342.96704 3.817316 3.773583 11.80255 -4.1241849 -342.96704 0 664900 -342.96705 -342.96705 -0.78288316 -0.63760557 -0.32019821 -1.3908457 -342.96705 0 665000 -342.96705 -342.96705 1.1612096 0.79134233 2.1348607 0.55742584 -342.96705 0 665018 -342.96705 -342.96705 -0.13144757 -0.11219982 -0.20161592 -0.080526961 -342.96705 0 Loop time of 0.198606 on 1 procs for 315 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 = -342.964145245 -342.967054551 -342.967054551 Force two-norm initial, final = 0.863736 0.000342352 Force max component initial, final = 0.808624 0.000249828 Final line search alpha, max atom move = 1 0.000249828 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13985 | 0.13985 | 0.13985 | 0.0 | 70.42 Neigh | 0.024313 | 0.024313 | 0.024313 | 0.0 | 12.24 Comm | 0.010179 | 0.010179 | 0.010179 | 0.0 | 5.13 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.07 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.20 Other | | 0.02373 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665018 -342.91574 -342.91574 139.75854 -101.17518 -11.096994 531.54778 -342.91574 0 665100 -342.91768 -342.91768 8.3880151 9.3748231 7.5768722 8.2123501 -342.91768 0 665200 -342.9177 -342.9177 5.2412142 2.1577619 20.371814 -6.8059332 -342.9177 0 665300 -342.91771 -342.91771 -1.0676268 -0.59903252 -1.1449785 -1.4588694 -342.91771 0 665400 -342.91771 -342.91771 0.038243131 -0.0044251931 0.035448111 0.083706477 -342.91771 0 665500 -342.91771 -342.91771 -0.01570703 -0.0052918862 -0.085133861 0.043304659 -342.91771 0 665600 -342.91771 -342.91771 0.0056238918 -0.015587343 -0.0032664162 0.035725435 -342.91771 0 665700 -342.91771 -342.91771 0.040602587 0.047912494 0.014235092 0.059660175 -342.91771 0 665800 -342.91771 -342.91771 1.0545089e-05 -0.00092023482 0.00025380984 0.00069806025 -342.91771 0 665847 -342.91771 -342.91771 -0.00012489969 0.0019967133 -0.0013983532 -0.0009730592 -342.91771 0 Loop time of 0.540164 on 1 procs for 829 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.915744085 -342.917709308 -342.917709308 Force two-norm initial, final = 0.692857 3.85792e-06 Force max component initial, final = 0.658681 2.47492e-06 Final line search alpha, max atom move = 1 2.47492e-06 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39834 | 0.39834 | 0.39834 | 0.0 | 73.74 Neigh | 0.024441 | 0.024441 | 0.024441 | 0.0 | 4.52 Comm | 0.018823 | 0.018823 | 0.018823 | 0.0 | 3.48 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.05 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.14 Other | | 0.09751 | | | 18.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 665847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665847 -342.88435 -342.88435 98.419196 -63.831147 -7.7733387 366.86207 -342.88435 0 665900 -342.88527 -342.88527 -35.097841 -8.0435271 -27.045668 -70.204327 -342.88527 0 666000 -342.88531 -342.88531 3.2012306 3.2339453 2.0822264 4.28752 -342.88531 0 666100 -342.88531 -342.88531 -0.12220158 -0.23707537 -0.24745531 0.11792595 -342.88531 0 666200 -342.88531 -342.88531 0.36444965 0.36043979 0.01019346 0.72271569 -342.88531 0 666300 -342.88531 -342.88531 0.25117525 0.43839787 0.38386636 -0.068738477 -342.88531 0 666400 -342.88531 -342.88531 0.0028014819 0.0086577399 -0.0074267797 0.0071734856 -342.88531 0 666428 -342.88531 -342.88531 0.018026074 -0.0063840723 0.051053182 0.0094091124 -342.88531 0 Loop time of 0.27168 on 1 procs for 581 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.884349406 -342.885309561 -342.885309561 Force two-norm initial, final = 0.477243 6.59814e-05 Force max component initial, final = 0.454684 6.32815e-05 Final line search alpha, max atom move = 1 6.32815e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20137 | 0.20137 | 0.20137 | 0.0 | 74.12 Neigh | 0.025419 | 0.025419 | 0.025419 | 0.0 | 9.36 Comm | 0.013088 | 0.013088 | 0.013088 | 0.0 | 4.82 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.06 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.18 Other | | 0.03114 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666428 -342.86765 -342.86765 54.033067 -34.672115 -5.4515114 202.22283 -342.86765 0 666500 -342.86797 -342.86797 -3.0435046 -1.7724028 -3.1549097 -4.2032014 -342.86797 0 666600 -342.86798 -342.86798 -2.7922617 -1.1829816 -2.728782 -4.4650215 -342.86798 0 666700 -342.86798 -342.86798 1.2750022 -0.10670972 1.3845791 2.5471372 -342.86798 0 666800 -342.86798 -342.86798 -0.012554772 0.073412076 -0.03949523 -0.071581161 -342.86798 0 666874 -342.86798 -342.86798 -0.00070973824 -0.0023870865 0.0033737854 -0.0031159136 -342.86798 0 Loop time of 0.383973 on 1 procs for 446 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.867651964 -342.867979272 -342.867979272 Force two-norm initial, final = 0.263996 1.05888e-05 Force max component initial, final = 0.250662 4.18218e-06 Final line search alpha, max atom move = 1 4.18218e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26456 | 0.26456 | 0.26456 | 0.0 | 68.90 Neigh | 0.030985 | 0.030985 | 0.030985 | 0.0 | 8.07 Comm | 0.010517 | 0.010517 | 0.010517 | 0.0 | 2.74 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.04 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.11 Other | | 0.07732 | | | 20.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666874 -342.86409 -342.86409 12.530154 -7.3075993 -1.1695595 46.067621 -342.86409 0 666900 -342.86414 -342.86414 -12.012854 -4.7588687 -24.08033 -7.1993628 -342.86414 0 667000 -342.86415 -342.86415 -0.75210466 -0.96278957 0.34668288 -1.6402073 -342.86415 0 667100 -342.86415 -342.86415 -0.66527775 -0.39337578 -1.0529673 -0.54949017 -342.86415 0 667200 -342.86415 -342.86415 0.0010684036 0.011872104 0.021640703 -0.030307596 -342.86415 0 667300 -342.86415 -342.86415 -0.00099952855 -0.0010094937 -0.00035150961 -0.0016375823 -342.86415 0 667400 -342.86415 -342.86415 -3.1616764e-07 -6.956576e-06 1.359715e-05 -7.5890771e-06 -342.86415 0 667500 -342.86415 -342.86415 -1.2553673e-07 7.7611376e-08 -2.8406927e-07 -1.7015229e-07 -342.86415 0 667600 -342.86415 -342.86415 4.0483469e-09 2.9521917e-09 3.2917221e-09 5.9011267e-09 -342.86415 0 667700 -342.86415 -342.86415 -2.1375385e-09 -5.2958619e-09 -3.9060744e-09 2.7893207e-09 -342.86415 0 667744 -342.86415 -342.86415 -1.4960996e-09 1.7235362e-09 -6.0832482e-09 -1.2858666e-10 -342.86415 0 Loop time of 0.74752 on 1 procs for 870 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.864087241 -342.864147945 -342.864147945 Force two-norm initial, final = 0.0652804 8.01263e-12 Force max component initial, final = 0.0571061 7.54099e-12 Final line search alpha, max atom move = 1 7.54099e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.613 | 0.613 | 0.613 | 0.0 | 82.00 Neigh | 0.022972 | 0.022972 | 0.022972 | 0.0 | 3.07 Comm | 0.015321 | 0.015321 | 0.015321 | 0.0 | 2.05 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.05 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.10 Other | | 0.09509 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 667744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667744 -342.87325 -342.87325 -27.565328 19.071541 3.794392 -105.56192 -342.87325 0 667800 -342.87337 -342.87337 -9.2069682 -27.131824 -19.949236 19.460156 -342.87337 0 667900 -342.87338 -342.87338 -0.11109766 -0.035101153 -0.52049576 0.22230395 -342.87338 0 668000 -342.87338 -342.87338 0.54958641 0.48550457 0.051669363 1.1115853 -342.87338 0 668100 -342.87338 -342.87338 0.13433289 0.16732017 0.096707452 0.13897104 -342.87338 0 668200 -342.87338 -342.87338 0.19730185 -0.038219344 0.43605876 0.19406614 -342.87338 0 668300 -342.87338 -342.87338 0.035112137 0.030188755 0.0084207197 0.066726937 -342.87338 0 668400 -342.87338 -342.87338 0.1166239 0.29213026 0.071286052 -0.013544598 -342.87338 0 668500 -342.87338 -342.87338 0.071491144 0.033644469 0.091031488 0.089797475 -342.87338 0 668600 -342.87338 -342.87338 0.002284925 0.0032997779 -0.00076859742 0.0043235945 -342.87338 0 668700 -342.87338 -342.87338 0.0057899063 0.0098693577 0.0020961247 0.0054042365 -342.87338 0 668800 -342.87338 -342.87338 -7.3703457e-05 -7.6041653e-05 -5.9573618e-05 -8.54951e-05 -342.87338 0 668900 -342.87338 -342.87338 8.2197709e-09 2.060475e-08 1.3001869e-08 -8.9473067e-09 -342.87338 0 668952 -342.87338 -342.87338 -8.8965904e-07 -1.2212869e-06 5.2309582e-07 -1.970786e-06 -342.87338 0 Loop time of 1.14626 on 1 procs for 1208 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.87325384 -342.87338001 -342.87338001 Force two-norm initial, final = 0.139737 2.95833e-09 Force max component initial, final = 0.130858 2.44309e-09 Final line search alpha, max atom move = 1 2.44309e-09 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91993 | 0.91993 | 0.91993 | 0.0 | 80.25 Neigh | 0.02027 | 0.02027 | 0.02027 | 0.0 | 1.77 Comm | 0.067562 | 0.067562 | 0.067562 | 0.0 | 5.89 Output | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.04 Modify | 0.013446 | 0.013446 | 0.013446 | 0.0 | 1.17 Other | | 0.1246 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 668952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668952 -342.89616 -342.89616 -67.627972 46.359813 7.8308967 -257.07463 -342.89616 0 669000 -342.89666 -342.89666 -5.2422957 -5.0663615 -8.6589444 -2.0015812 -342.89666 0 669100 -342.89667 -342.89667 1.0377081 1.2669663 0.63828996 1.207868 -342.89667 0 669200 -342.89668 -342.89668 0.35285794 -0.26624634 0.5212574 0.80356277 -342.89668 0 669300 -342.89668 -342.89668 0.082180691 0.2083579 -0.064787933 0.10297211 -342.89668 0 669400 -342.89668 -342.89668 9.3095708e-05 -0.0017632277 0.0017542745 0.0002882403 -342.89668 0 669500 -342.89668 -342.89668 9.3551336e-06 6.9730056e-05 -3.8684982e-05 -2.9796725e-06 -342.89668 0 669600 -342.89668 -342.89668 4.3753433e-06 2.6176096e-06 6.2050193e-06 4.303401e-06 -342.89668 0 669695 -342.89668 -342.89668 -1.4047334e-08 1.1239239e-07 -1.122529e-07 -4.228149e-08 -342.89668 0 Loop time of 0.783299 on 1 procs for 743 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.89615825 -342.89667821 -342.89667821 Force two-norm initial, final = 0.335135 2.05714e-10 Force max component initial, final = 0.318667 1.39303e-10 Final line search alpha, max atom move = 1 1.39303e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58248 | 0.58248 | 0.58248 | 0.0 | 74.36 Neigh | 0.045538 | 0.045538 | 0.045538 | 0.0 | 5.81 Comm | 0.060097 | 0.060097 | 0.060097 | 0.0 | 7.67 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.03 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.10 Other | | 0.0942 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 669695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669695 -342.93453 -342.93453 -106.72572 76.914613 11.266129 -408.35791 -342.93453 0 669700 -342.93489 -342.93489 -241.83653 -143.21151 -69.050504 -513.24757 -342.93489 0 669800 -342.93579 -342.93579 -0.88517656 -2.9135547 -1.4159213 1.6739463 -342.93579 0 669900 -342.9358 -342.9358 -0.51715321 0.0014553233 -0.40802584 -1.1448891 -342.9358 0 670000 -342.9358 -342.9358 0.24645335 0.21863638 0.22926558 0.29145809 -342.9358 0 670100 -342.9358 -342.9358 -0.0078960883 -0.021218559 0.055887183 -0.058356889 -342.9358 0 670200 -342.9358 -342.9358 -0.0070470705 0.00072086651 -0.02104156 -0.00082051821 -342.9358 0 670300 -342.9358 -342.9358 0.00025282293 0.00017175705 0.00039286075 0.000193851 -342.9358 0 670400 -342.9358 -342.9358 1.88701e-08 -3.9168568e-09 1.8512199e-08 4.2014957e-08 -342.9358 0 670426 -342.9358 -342.9358 7.4772364e-07 4.9518839e-07 9.6038738e-07 7.8759514e-07 -342.9358 0 Loop time of 0.696979 on 1 procs for 731 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.934532398 -342.93580093 -342.93580093 Force two-norm initial, final = 0.53209 2.36268e-09 Force max component initial, final = 0.506152 1.19023e-09 Final line search alpha, max atom move = 1 1.19023e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50659 | 0.50659 | 0.50659 | 0.0 | 72.68 Neigh | 0.036146 | 0.036146 | 0.036146 | 0.0 | 5.19 Comm | 0.014725 | 0.014725 | 0.014725 | 0.0 | 2.11 Output | 0.015905 | 0.015905 | 0.015905 | 0.0 | 2.28 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.09 Other | | 0.123 | | | 17.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670426 -342.99032 -342.99032 -135.01787 122.62362 17.15356 -544.83078 -342.99032 0 670500 -342.99252 -342.99252 -17.262212 -15.642979 0.094132128 -36.23779 -342.99252 0 670600 -342.99257 -342.99257 0.80910322 0.61331922 0.94821544 0.865775 -342.99257 0 670700 -342.99257 -342.99257 -0.006875126 -0.080267919 0.10150565 -0.041863109 -342.99257 0 670800 -342.99257 -342.99257 0.02593588 0.029999344 0.020923875 0.026884422 -342.99257 0 670900 -342.99257 -342.99257 0.0032425118 -0.0097476196 0.0094464347 0.01002872 -342.99257 0 670944 -342.99257 -342.99257 -0.00030710314 -0.00014405186 -0.0002024185 -0.00057483906 -342.99257 0 Loop time of 0.561179 on 1 procs for 518 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.990317307 -342.992572039 -342.992572039 Force two-norm initial, final = 0.714468 1.45305e-06 Force max component initial, final = 0.675212 7.12464e-07 Final line search alpha, max atom move = 1 7.12464e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43355 | 0.43355 | 0.43355 | 0.0 | 77.26 Neigh | 0.052469 | 0.052469 | 0.052469 | 0.0 | 9.35 Comm | 0.024979 | 0.024979 | 0.024979 | 0.0 | 4.45 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.10 Other | | 0.04949 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 670944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670944 -343.0648 -343.0648 -128.02496 211.6327 31.925183 -627.63276 -343.0648 0 671000 -343.06768 -343.06768 -39.480232 -15.453265 -25.566789 -77.420642 -343.06768 0 671100 -343.06781 -343.06781 1.4185873 2.7517551 3.9288296 -2.4248227 -343.06781 0 671200 -343.06781 -343.06781 2.892735 4.0646653 0.90863219 3.7049074 -343.06781 0 671300 -343.06781 -343.06781 -0.454257 -0.40147189 0.13487248 -1.0961716 -343.06781 0 671400 -343.06781 -343.06781 -0.095575986 -0.20230148 0.0054318082 -0.089858292 -343.06781 0 671500 -343.06781 -343.06781 -0.0011050263 0.002708104 -0.0012790511 -0.0047441318 -343.06781 0 671600 -343.06781 -343.06781 -3.7077843e-05 -5.953522e-05 -4.3822845e-05 -7.8754632e-06 -343.06781 0 671700 -343.06781 -343.06781 3.1690681e-07 2.9402176e-07 1.9696633e-06 -1.3129647e-06 -343.06781 0 671747 -343.06781 -343.06781 -2.2685407e-07 -6.3572619e-07 -1.5544169e-07 1.1060567e-07 -343.06781 0 Loop time of 0.44571 on 1 procs for 803 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.064797828 -343.067812363 -343.067812363 Force two-norm initial, final = 0.846238 9.33024e-10 Force max component initial, final = 0.777687 7.87416e-10 Final line search alpha, max atom move = 1 7.87416e-10 Iterations, force evaluations = 803 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32453 | 0.32453 | 0.32453 | 0.0 | 72.81 Neigh | 0.052114 | 0.052114 | 0.052114 | 0.0 | 11.69 Comm | 0.0177 | 0.0177 | 0.0177 | 0.0 | 3.97 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.06 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.17 Other | | 0.05034 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 671747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671747 -343.15759 -343.15759 -87.28262 337.6764 55.658139 -655.1824 -343.15759 0 671800 -343.16082 -343.16082 5.1122576 -45.636922 36.302286 24.671409 -343.16082 0 671900 -343.16099 -343.16099 1.9782261 2.7185937 2.3088606 0.90722394 -343.16099 0 672000 -343.16099 -343.16099 0.15412692 -0.71686838 1.4873898 -0.30814062 -343.16099 0 672100 -343.16099 -343.16099 0.070757201 -0.038277934 -0.12721284 0.37776237 -343.16099 0 672200 -343.16099 -343.16099 -0.0046164508 -0.00601115 0.0047471147 -0.012585317 -343.16099 0 672300 -343.16099 -343.16099 -0.00021462005 0.0005812112 -0.0010180636 -0.00020700773 -343.16099 0 672330 -343.16099 -343.16099 -0.00045188731 -0.00052265762 -0.00054045412 -0.00029255019 -343.16099 0 Loop time of 0.455792 on 1 procs for 583 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.157587207 -343.160991539 -343.160991539 Force two-norm initial, final = 0.940104 1.13826e-06 Force max component initial, final = 0.811674 6.69493e-07 Final line search alpha, max atom move = 1 6.69493e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.355 | 0.355 | 0.355 | 0.0 | 77.89 Neigh | 0.033788 | 0.033788 | 0.033788 | 0.0 | 7.41 Comm | 0.015154 | 0.015154 | 0.015154 | 0.0 | 3.32 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.06 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.14 Other | | 0.05096 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672330 -343.26725 -343.26725 -32.261082 477.82162 82.269311 -656.87418 -343.26725 0 672400 -343.27077 -343.27077 -0.69078175 -3.6266442 -4.3148278 5.8691268 -343.27077 0 672500 -343.27086 -343.27086 -0.60806533 -0.29614881 -0.40890155 -1.1191456 -343.27086 0 672600 -343.27087 -343.27087 1.5648601 1.3901741 1.509238 1.7951682 -343.27087 0 672700 -343.27087 -343.27087 0.086387181 0.10606974 0.041423461 0.11166834 -343.27087 0 672800 -343.27087 -343.27087 0.016459979 0.0096706174 0.014764317 0.024945002 -343.27087 0 672900 -343.27087 -343.27087 0.044479218 0.05413834 0.02336839 0.055930924 -343.27087 0 672994 -343.27087 -343.27087 0.018193209 0.026465642 0.026516052 0.0015979336 -343.27087 0 Loop time of 0.34693 on 1 procs for 664 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 = -343.267246462 -343.270869347 -343.270869347 Force two-norm initial, final = 1.03387 7.31477e-05 Force max component initial, final = 0.813648 3.28449e-05 Final line search alpha, max atom move = 1 3.28449e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26078 | 0.26078 | 0.26078 | 0.0 | 75.17 Neigh | 0.023538 | 0.023538 | 0.023538 | 0.0 | 6.78 Comm | 0.016262 | 0.016262 | 0.016262 | 0.0 | 4.69 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.06 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.20 Other | | 0.04544 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 672994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672994 -343.39017 -343.39017 21.962776 616.46742 95.790746 -646.36984 -343.39017 0 673000 -343.39286 -343.39286 140.66671 1.5733445 232.57445 187.85233 -343.39286 0 673100 -343.39386 -343.39386 -0.48831548 1.1482424 7.4573556 -10.070544 -343.39386 0 673200 -343.39388 -343.39388 -0.88985194 1.5637588 -3.7314595 -0.50185513 -343.39388 0 673300 -343.39389 -343.39389 -0.49625922 -0.16006829 -1.5992765 0.27056715 -343.39389 0 673400 -343.39389 -343.39389 0.97443828 0.8197884 0.90976507 1.1937614 -343.39389 0 673500 -343.39389 -343.39389 -0.065271623 -0.065749724 -0.049360798 -0.080704347 -343.39389 0 673600 -343.39389 -343.39389 0.0028399346 -0.049544816 -0.007258701 0.06532332 -343.39389 0 673700 -343.39389 -343.39389 0.0012730978 -0.00019368777 0.0015995243 0.002413457 -343.39389 0 673800 -343.39389 -343.39389 0.014099889 0.013926957 0.013887117 0.014485595 -343.39389 0 673862 -343.39389 -343.39389 -2.5418105e-07 4.5879871e-06 -8.7246642e-06 3.3741339e-06 -343.39389 0 Loop time of 0.5335 on 1 procs for 868 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.390165757 -343.393885706 -343.393885706 Force two-norm initial, final = 1.13292 5.50724e-08 Force max component initial, final = 0.800559 1.60406e-08 Final line search alpha, max atom move = 1 1.60406e-08 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43836 | 0.43836 | 0.43836 | 0.0 | 82.17 Neigh | 0.026566 | 0.026566 | 0.026566 | 0.0 | 4.98 Comm | 0.01762 | 0.01762 | 0.01762 | 0.0 | 3.30 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.07 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.15 Other | | 0.0498 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673862 -343.51613 -343.51613 38.097462 663.27514 89.543548 -638.52631 -343.51613 0 673900 -343.51966 -343.51966 2.9952832 18.321496 -14.644587 5.3089406 -343.51966 0 674000 -343.51988 -343.51988 0.19292661 -2.8103463 4.3812395 -0.99211335 -343.51988 0 674100 -343.51989 -343.51989 -0.81938103 -0.1655011 -2.0171308 -0.27551116 -343.51989 0 674200 -343.51989 -343.51989 -0.49336675 0.48737012 0.20553564 -2.173006 -343.51989 0 674300 -343.51989 -343.51989 -0.0048338531 -0.02027538 0.0067094551 -0.00093563423 -343.51989 0 674400 -343.51989 -343.51989 -0.0043182135 -0.0034012539 -0.011948495 0.0023951086 -343.51989 0 674478 -343.51989 -343.51989 -0.0001402993 -0.00026726923 0.00091099724 -0.0010646259 -343.51989 0 Loop time of 0.339932 on 1 procs for 616 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.516134804 -343.519890238 -343.519890238 Force two-norm initial, final = 1.16534 2.24975e-06 Force max component initial, final = 0.821475 1.31927e-06 Final line search alpha, max atom move = 1 1.31927e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26076 | 0.26076 | 0.26076 | 0.0 | 76.71 Neigh | 0.026148 | 0.026148 | 0.026148 | 0.0 | 7.69 Comm | 0.013772 | 0.013772 | 0.013772 | 0.0 | 4.05 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.05 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.17 Other | | 0.03848 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 105 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674478 -343.62883 -343.62883 4.7901841 555.4451 84.475592 -625.55014 -343.62883 0 674500 -343.63206 -343.63206 -38.458957 8.5512174 -41.871109 -82.05698 -343.63206 0 674600 -343.63247 -343.63247 -3.4375419 -4.0625566 -3.9660188 -2.2840504 -343.63247 0 674700 -343.6325 -343.6325 -3.9699603 -0.48770294 -4.7910417 -6.6311362 -343.6325 0 674800 -343.63251 -343.63251 0.39629745 1.1754566 0.51820683 -0.50477111 -343.63251 0 674900 -343.63251 -343.63251 0.14240283 0.027624065 0.24154299 0.15804143 -343.63251 0 675000 -343.63251 -343.63251 0.035556505 0.0505652 0.024170468 0.031933847 -343.63251 0 675100 -343.63251 -343.63251 0.042316465 0.064375197 0.02438037 0.038193829 -343.63251 0 675200 -343.63251 -343.63251 0.00047647238 0.00039299479 0.00035217656 0.00068424579 -343.63251 0 675300 -343.63251 -343.63251 0.00027603172 -0.00023950596 0.00079131131 0.00027628981 -343.63251 0 675348 -343.63251 -343.63251 3.9178371e-06 2.1369795e-05 -2.4826729e-05 1.5210445e-05 -343.63251 0 Loop time of 0.422462 on 1 procs for 870 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.628831664 -343.632505233 -343.632505233 Force two-norm initial, final = 1.06261 4.48123e-08 Force max component initial, final = 0.774773 3.07536e-08 Final line search alpha, max atom move = 1 3.07536e-08 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32603 | 0.32603 | 0.32603 | 0.0 | 77.17 Neigh | 0.02694 | 0.02694 | 0.02694 | 0.0 | 6.38 Comm | 0.01806 | 0.01806 | 0.01806 | 0.0 | 4.27 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.08 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.18 Other | | 0.05034 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 675348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675348 -343.72078 -343.72078 -96.387895 226.45214 119.89622 -635.51204 -343.72078 0 675400 -343.7246 -343.7246 4.4903857 -43.904654 33.703003 23.672807 -343.7246 0 675500 -343.7247 -343.7247 -2.0751475 2.0757852 -2.3051427 -5.9960849 -343.7247 0 675600 -343.72471 -343.72471 0.94515542 1.3740745 0.35250052 1.1088913 -343.72471 0 675700 -343.72471 -343.72471 0.011608093 -0.042305119 -0.039724454 0.11685385 -343.72471 0 675800 -343.72471 -343.72471 0.0038024258 -0.0033166817 0.014123178 0.00060078138 -343.72471 0 675882 -343.72471 -343.72471 6.7666063e-07 -8.3420096e-06 7.5558857e-06 2.8161058e-06 -343.72471 0 Loop time of 0.270698 on 1 procs for 534 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 = -343.720778356 -343.72470516 -343.72470516 Force two-norm initial, final = 0.875977 3.10234e-08 Force max component initial, final = 0.787122 1.03279e-08 Final line search alpha, max atom move = 1 1.03279e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19918 | 0.19918 | 0.19918 | 0.0 | 73.58 Neigh | 0.024136 | 0.024136 | 0.024136 | 0.0 | 8.92 Comm | 0.012588 | 0.012588 | 0.012588 | 0.0 | 4.65 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.08 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.19 Other | | 0.03407 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675882 -343.79953 -343.79953 -256.59047 -258.30042 177.67225 -689.14323 -343.79953 0 675900 -343.80375 -343.80375 -11.019849 -35.842218 -78.291008 81.073679 -343.80375 0 676000 -343.80431 -343.80431 -12.889727 -9.4109435 -10.278597 -18.97964 -343.80431 0 676100 -343.80435 -343.80435 -0.83854688 -1.3768817 -0.38535652 -0.75340239 -343.80435 0 676200 -343.80435 -343.80435 0.26972054 1.6270135 -1.6194142 0.8015623 -343.80435 0 676300 -343.80435 -343.80435 0.030889528 -0.028948267 -0.0099073111 0.13152416 -343.80435 0 676400 -343.80435 -343.80435 0.0047419603 0.0042160621 0.010653912 -0.00064409291 -343.80435 0 676500 -343.80435 -343.80435 7.708503e-05 0.00011227751 1.7657366e-05 0.00010132022 -343.80435 0 676562 -343.80435 -343.80435 1.8086955e-05 2.6445194e-05 1.0567137e-05 1.7248535e-05 -343.80435 0 Loop time of 0.669516 on 1 procs for 680 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.799534426 -343.804349061 -343.804349061 Force two-norm initial, final = 0.967126 4.17293e-08 Force max component initial, final = 0.853464 3.27478e-08 Final line search alpha, max atom move = 1 3.27478e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50673 | 0.50673 | 0.50673 | 0.0 | 75.69 Neigh | 0.057446 | 0.057446 | 0.057446 | 0.0 | 8.58 Comm | 0.042981 | 0.042981 | 0.042981 | 0.0 | 6.42 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.04 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.12 Other | | 0.06133 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 157 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 : 676562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676562 -343.86935 -343.86935 -373.06939 -649.24063 225.31998 -695.28751 -343.86935 0 676600 -343.87393 -343.87393 -88.136768 -65.210328 2.7765654 -201.97654 -343.87393 0 676700 -343.87433 -343.87433 -28.989563 -38.411172 -21.709006 -26.848513 -343.87433 0 676800 -343.87434 -343.87434 3.5359126 2.8500947 3.8728832 3.8847598 -343.87434 0 676900 -343.87435 -343.87435 1.4279847 2.0001166 1.0010186 1.2828188 -343.87435 0 677000 -343.87435 -343.87435 -0.0072552425 0.045192529 0.037185203 -0.10414346 -343.87435 0 677100 -343.87435 -343.87435 1.8865584e-05 0.00037172964 -0.00055293688 0.00023780398 -343.87435 0 677200 -343.87435 -343.87435 7.8944684e-05 4.0648958e-05 0.00016898273 2.7202368e-05 -343.87435 0 677262 -343.87435 -343.87435 -9.7637775e-07 -2.1433004e-05 2.723268e-07 1.8231544e-05 -343.87435 0 Loop time of 0.452793 on 1 procs for 700 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.869348324 -343.87434534 -343.87434534 Force two-norm initial, final = 1.23388 3.49131e-08 Force max component initial, final = 0.860854 2.65414e-08 Final line search alpha, max atom move = 1 2.65414e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31773 | 0.31773 | 0.31773 | 0.0 | 70.17 Neigh | 0.056008 | 0.056008 | 0.056008 | 0.0 | 12.37 Comm | 0.032391 | 0.032391 | 0.032391 | 0.0 | 7.15 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.06 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.15 Other | | 0.04571 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 677262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677262 -343.91916 -343.91916 -288.99311 -718.16963 299.83905 -448.64875 -343.91916 0 677300 -343.92178 -343.92178 -17.582657 -5.5845264 -37.61904 -9.5444054 -343.92178 0 677400 -343.9219 -343.9219 7.469036 8.5165121 4.5762419 9.3143542 -343.9219 0 677500 -343.92191 -343.92191 -3.0000487 -2.2471321 -3.0711272 -3.6818867 -343.92191 0 677600 -343.92191 -343.92191 -0.39946698 -1.4732395 -0.98224795 1.2570865 -343.92191 0 677700 -343.92192 -343.92192 -0.13881842 -0.28588479 0.045795894 -0.17636637 -343.92192 0 677800 -343.92192 -343.92192 -0.00014452637 0.00091759302 -0.00053958851 -0.00081158362 -343.92192 0 677900 -343.92192 -343.92192 -8.8150168e-05 3.8800857e-05 0.00014653146 -0.00044978282 -343.92192 0 678000 -343.92192 -343.92192 -0.00023392315 -0.00021882064 -0.00023443316 -0.00024851566 -343.92192 0 678100 -343.92192 -343.92192 5.4985022e-09 3.7323905e-08 -8.4192845e-10 -1.998647e-08 -343.92192 0 678155 -343.92192 -343.92192 -1.0151154e-08 -1.1520346e-08 -8.0991538e-09 -1.0833963e-08 -343.92192 0 Loop time of 0.412305 on 1 procs for 893 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 = -343.919164002 -343.921915122 -343.921915122 Force two-norm initial, final = 1.12485 2.23921e-11 Force max component initial, final = 0.888896 1.42649e-11 Final line search alpha, max atom move = 1 1.42649e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32202 | 0.32202 | 0.32202 | 0.0 | 78.10 Neigh | 0.02047 | 0.02047 | 0.02047 | 0.0 | 4.96 Comm | 0.017283 | 0.017283 | 0.017283 | 0.0 | 4.19 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.07 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.19 Other | | 0.05144 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 678155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678155 -343.93694 -343.93694 -48.981056 -540.23368 401.95141 -8.6609016 -343.93694 0 678200 -343.93801 -343.93801 -15.513686 15.535073 -15.878266 -46.197865 -343.93801 0 678300 -343.93804 -343.93804 -0.24831649 -0.2618549 0.10521448 -0.58830906 -343.93804 0 678400 -343.93805 -343.93805 -4.0536009 0.98586131 -9.2713551 -3.875309 -343.93805 0 678500 -343.93805 -343.93805 -0.0028480214 0.014127804 -0.04027586 0.017603992 -343.93805 0 678600 -343.93805 -343.93805 -0.00042665458 -6.9110782e-06 -0.00015263878 -0.0011204139 -343.93805 0 678649 -343.93805 -343.93805 0.00098117315 0.0015801611 0.00091878466 0.00044457372 -343.93805 0 Loop time of 0.239704 on 1 procs for 494 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 = -343.936938432 -343.938053647 -343.938053647 Force two-norm initial, final = 0.839908 2.33572e-06 Force max component initial, final = 0.668505 1.95653e-06 Final line search alpha, max atom move = 1 1.95653e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1819 | 0.1819 | 0.1819 | 0.0 | 75.89 Neigh | 0.020255 | 0.020255 | 0.020255 | 0.0 | 8.45 Comm | 0.011602 | 0.011602 | 0.011602 | 0.0 | 4.84 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.08 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.18 Other | | 0.02531 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 Neighbor list builds = 81 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678649 -343.92285 -343.92285 198.84449 -265.02753 486.34835 375.21267 -343.92285 0 678700 -343.9245 -343.9245 -5.4824102 -10.136061 -7.228067 0.91689689 -343.9245 0 678800 -343.92455 -343.92455 0.67894049 -1.1070892 0.17668788 2.9672228 -343.92455 0 678900 -343.92456 -343.92456 0.076641426 -0.093122462 -0.72079295 1.0438397 -343.92456 0 679000 -343.92456 -343.92456 -0.25741891 -0.31585363 -0.13681406 -0.31958904 -343.92456 0 679100 -343.92456 -343.92456 0.0031223078 0.00032879538 0.0091881965 -0.00015006842 -343.92456 0 679200 -343.92456 -343.92456 7.6731644e-05 3.7200633e-05 0.00015443464 3.8559661e-05 -343.92456 0 679300 -343.92456 -343.92456 1.5985857e-07 -1.7379702e-06 3.6191919e-08 2.181354e-06 -343.92456 0 679400 -343.92456 -343.92456 4.5137853e-09 -6.1348529e-08 2.9637986e-09 7.1926087e-08 -343.92456 0 679500 -343.92456 -343.92456 -5.530968e-09 -8.2926202e-09 -7.5014339e-09 -7.9885002e-10 -343.92456 0 679554 -343.92456 -343.92456 -3.7612183e-09 -4.5441345e-09 -6.0815176e-09 -6.5800293e-10 -343.92456 0 Loop time of 0.962616 on 1 procs for 905 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.922851 -343.924556525 -343.924556525 Force two-norm initial, final = 0.841842 9.81659e-12 Force max component initial, final = 0.601802 7.52276e-12 Final line search alpha, max atom move = 1 7.52276e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67786 | 0.67786 | 0.67786 | 0.0 | 70.42 Neigh | 0.069727 | 0.069727 | 0.069727 | 0.0 | 7.24 Comm | 0.079445 | 0.079445 | 0.079445 | 0.0 | 8.25 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.04 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.09 Other | | 0.1343 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 679554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679554 -343.88553 -343.88553 348.67247 -64.999124 530.85823 580.1583 -343.88553 0 679600 -343.88846 -343.88846 -12.215128 2.3394464 -25.717534 -13.267297 -343.88846 0 679700 -343.88857 -343.88857 -2.0064198 -4.5564959 -3.2701917 1.8074283 -343.88857 0 679800 -343.88858 -343.88858 -0.4138599 -0.57415358 -0.10082466 -0.56660145 -343.88858 0 679900 -343.88858 -343.88858 -0.065526441 -0.20770755 -0.098878079 0.11000631 -343.88858 0 680000 -343.88858 -343.88858 -0.0036144974 -0.060062366 -0.0014162703 0.050635144 -343.88858 0 680100 -343.88858 -343.88858 -0.036781997 -0.040325966 -0.03080937 -0.039210656 -343.88858 0 680186 -343.88858 -343.88858 -0.0078009734 -0.010614702 0.0002711338 -0.013059351 -343.88858 0 Loop time of 0.686758 on 1 procs for 632 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.885534338 -343.88857965 -343.88857965 Force two-norm initial, final = 0.999813 2.21621e-05 Force max component initial, final = 0.717994 1.61629e-05 Final line search alpha, max atom move = 1 1.61629e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51142 | 0.51142 | 0.51142 | 0.0 | 74.47 Neigh | 0.062667 | 0.062667 | 0.062667 | 0.0 | 9.13 Comm | 0.031491 | 0.031491 | 0.031491 | 0.0 | 4.59 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.10 Other | | 0.08029 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680186 -343.83295 -343.83295 404.18355 13.433778 539.39729 659.71958 -343.83295 0 680200 -343.83616 -343.83616 30.113688 117.01212 109.60251 -136.27357 -343.83616 0 680300 -343.83663 -343.83663 -1.8105071 -1.0512178 -1.9332974 -2.447006 -343.83663 0 680400 -343.83665 -343.83665 0.50878931 0.47426842 0.50689592 0.54520358 -343.83665 0 680500 -343.83665 -343.83665 -0.087512444 -0.094910336 -0.04974506 -0.11788194 -343.83665 0 680575 -343.83665 -343.83665 0.036633271 0.048154141 0.047822247 0.013923424 -343.83665 0 Loop time of 0.508278 on 1 procs for 389 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.832953775 -343.836651419 -343.836651419 Force two-norm initial, final = 1.0812 0.000104951 Force max component initial, final = 0.816685 5.96467e-05 Final line search alpha, max atom move = 1 5.96467e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37798 | 0.37798 | 0.37798 | 0.0 | 74.36 Neigh | 0.04409 | 0.04409 | 0.04409 | 0.0 | 8.67 Comm | 0.011265 | 0.011265 | 0.011265 | 0.0 | 2.22 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.10 Other | | 0.0743 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 680575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680575 -343.7728 -343.7728 337.23538 -69.818348 475.26388 606.26061 -343.7728 0 680600 -343.77568 -343.77568 -48.371284 -193.99061 47.390521 1.4862376 -343.77568 0 680700 -343.77595 -343.77595 1.9015818 5.6554827 2.8391137 -2.7898509 -343.77595 0 680800 -343.77597 -343.77597 -0.38590292 -0.79921803 -0.5666136 0.20812287 -343.77597 0 680900 -343.77597 -343.77597 5.3325616 4.2113406 5.9628026 5.8235416 -343.77597 0 681000 -343.77597 -343.77597 0.02434901 0.072239175 0.10768827 -0.10688041 -343.77597 0 681058 -343.77597 -343.77597 4.1213768e-05 -0.00069400324 -0.00031472735 0.0011323719 -343.77597 0 Loop time of 0.599135 on 1 procs for 483 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.772795906 -343.775967934 -343.775967934 Force two-norm initial, final = 0.981733 2.97489e-06 Force max component initial, final = 0.750759 1.40233e-06 Final line search alpha, max atom move = 1 1.40233e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43061 | 0.43061 | 0.43061 | 0.0 | 71.87 Neigh | 0.065179 | 0.065179 | 0.065179 | 0.0 | 10.88 Comm | 0.015251 | 0.015251 | 0.015251 | 0.0 | 2.55 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.04 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.09 Other | | 0.0873 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 681058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681058 -343.71296 -343.71296 165.76576 -230.79709 294.09715 433.99723 -343.71296 0 681100 -343.71465 -343.71465 84.520526 79.773198 75.111057 98.677322 -343.71465 0 681200 -343.71475 -343.71475 -0.43713398 -2.8874713 -2.5487572 4.1248266 -343.71475 0 681300 -343.71475 -343.71475 0.93053043 0.3249284 0.33489835 2.1317645 -343.71475 0 681400 -343.71475 -343.71475 -0.10721699 -0.034291578 -0.10554188 -0.1818175 -343.71475 0 681500 -343.71475 -343.71475 0.002539548 0.00082547376 0.02722924 -0.020436069 -343.71475 0 681600 -343.71475 -343.71475 -0.0047973813 -0.0055456747 -0.0078784299 -0.00096803916 -343.71475 0 681700 -343.71475 -343.71475 0.00028435633 0.00024322188 0.00033832171 0.00027152541 -343.71475 0 681800 -343.71475 -343.71475 -1.4384922e-07 5.2231961e-06 -5.4479131e-06 -2.0683063e-07 -343.71475 0 681900 -343.71475 -343.71475 1.2856673e-08 1.3744262e-08 1.9498487e-08 5.3272692e-09 -343.71475 0 681983 -343.71475 -343.71475 -1.3687249e-11 -4.0199436e-09 6.0068845e-10 3.3781934e-09 -343.71475 0 Loop time of 0.940661 on 1 procs for 925 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.712963914 -343.714754094 -343.714754094 Force two-norm initial, final = 0.72684 1.08906e-11 Force max component initial, final = 0.537597 4.98186e-12 Final line search alpha, max atom move = 1 4.98186e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68862 | 0.68862 | 0.68862 | 0.0 | 73.21 Neigh | 0.0376 | 0.0376 | 0.0376 | 0.0 | 4.00 Comm | 0.037659 | 0.037659 | 0.037659 | 0.0 | 4.00 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.03 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.10 Other | | 0.1755 | | | 18.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681983 -343.66017 -343.66017 -10.287974 -346.63025 73.834219 241.93211 -343.66017 0 682000 -343.66075 -343.66075 -9.0667728 -12.057527 -5.8347737 -9.3080181 -343.66075 0 682100 -343.66081 -343.66081 0.042164839 0.18498669 0.45879267 -0.51728484 -343.66081 0 682200 -343.66082 -343.66082 -2.4171085 -2.4474802 -1.7031381 -3.1007073 -343.66082 0 682300 -343.66082 -343.66082 0.30579969 -1.8984233 1.3924031 1.4234193 -343.66082 0 682400 -343.66082 -343.66082 0.54691707 1.6245283 -0.28410998 0.30033293 -343.66082 0 682455 -343.66082 -343.66082 -0.088046688 0.020533986 -0.10414913 -0.18052492 -343.66082 0 Loop time of 0.335463 on 1 procs for 472 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.660174661 -343.660816076 -343.660816076 Force two-norm initial, final = 0.539234 0.000274944 Force max component initial, final = 0.429442 0.00022361 Final line search alpha, max atom move = 1 0.00022361 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25928 | 0.25928 | 0.25928 | 0.0 | 77.29 Neigh | 0.014003 | 0.014003 | 0.014003 | 0.0 | 4.17 Comm | 0.017606 | 0.017606 | 0.017606 | 0.0 | 5.25 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.05 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.13 Other | | 0.04395 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682455 -343.61815 -343.61815 -104.24776 -351.50417 -77.256155 116.01705 -343.61815 0 682500 -343.61831 -343.61831 -0.34510521 -0.47742772 -2.5045877 1.9466998 -343.61831 0 682600 -343.61832 -343.61832 0.27066374 -0.049607664 -0.14032304 1.0019219 -343.61832 0 682700 -343.61832 -343.61832 0.16941857 -0.081587402 0.45375734 0.13608578 -343.61832 0 682800 -343.61832 -343.61832 0.074119739 0.15856232 0.030374894 0.033421999 -343.61832 0 682900 -343.61832 -343.61832 -0.22232276 -0.090719659 -0.27064944 -0.30559918 -343.61832 0 683000 -343.61832 -343.61832 -0.0099064354 -0.080035568 0.077248463 -0.026932201 -343.61832 0 683100 -343.61832 -343.61832 -0.058695418 -0.0096947516 -0.060159398 -0.10623211 -343.61832 0 683161 -343.61832 -343.61832 0.002211559 0.0082688831 0.0044916807 -0.0061258868 -343.61832 0 Loop time of 0.313906 on 1 procs for 706 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 = -343.618145392 -343.618318785 -343.618318785 Force two-norm initial, final = 0.47021 2.62635e-05 Force max component initial, final = 0.435478 1.02461e-05 Final line search alpha, max atom move = 1 1.02461e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24751 | 0.24751 | 0.24751 | 0.0 | 78.85 Neigh | 0.0097539 | 0.0097539 | 0.0097539 | 0.0 | 3.11 Comm | 0.013494 | 0.013494 | 0.013494 | 0.0 | 4.30 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.08 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.21 Other | | 0.04224 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 683161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683161 -343.58892 -343.58892 -93.315512 -249.78219 -102.78283 72.618486 -343.58892 0 683200 -343.58898 -343.58898 1.0809668 0.66339488 1.6129943 0.96651112 -343.58898 0 683300 -343.58898 -343.58898 0.47359344 0.21644027 0.90469784 0.2996422 -343.58898 0 683400 -343.58898 -343.58898 -0.18279353 -0.16137559 -0.10458661 -0.28241838 -343.58898 0 683500 -343.58898 -343.58898 -0.042252643 0.030321148 -0.11464 -0.04243908 -343.58898 0 683586 -343.58898 -343.58898 -0.01405726 -0.014023039 -0.01346569 -0.014683051 -343.58898 0 Loop time of 0.210938 on 1 procs for 425 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 = -343.588917926 -343.588979916 -343.588979916 Force two-norm initial, final = 0.347093 3.04784e-05 Force max component initial, final = 0.309425 1.81854e-05 Final line search alpha, max atom move = 1 1.81854e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16432 | 0.16432 | 0.16432 | 0.0 | 77.90 Neigh | 0.0060461 | 0.0060461 | 0.0060461 | 0.0 | 2.87 Comm | 0.0098474 | 0.0098474 | 0.0098474 | 0.0 | 4.67 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.05 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.23 Other | | 0.03014 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 683586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683586 -343.57498 -343.57498 -34.269637 -108.89178 -52.911608 58.99448 -343.57498 0 683600 -343.575 -343.575 -15.520218 3.2774411 -19.643661 -30.194434 -343.575 0 683700 -343.57501 -343.57501 0.2872315 0.26422118 0.15003062 0.44744269 -343.57501 0 683800 -343.57501 -343.57501 0.29015521 0.30121217 0.22055628 0.34869718 -343.57501 0 683900 -343.57501 -343.57501 -0.063083296 0.0023271829 -0.055123682 -0.13645339 -343.57501 0 684000 -343.57501 -343.57501 0.012180539 0.014028648 0.010410723 0.012102247 -343.57501 0 684100 -343.57501 -343.57501 4.8145001e-05 6.3590244e-05 1.6395777e-05 6.4448982e-05 -343.57501 0 684150 -343.57501 -343.57501 -6.0893625e-06 5.938839e-05 -6.2655483e-05 -1.5000995e-05 -343.57501 0 Loop time of 0.335245 on 1 procs for 564 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.574983281 -343.575006707 -343.575006707 Force two-norm initial, final = 0.167388 1.088e-07 Force max component initial, final = 0.134881 7.76092e-08 Final line search alpha, max atom move = 1 7.76092e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26683 | 0.26683 | 0.26683 | 0.0 | 79.59 Neigh | 0.004421 | 0.004421 | 0.004421 | 0.0 | 1.32 Comm | 0.01734 | 0.01734 | 0.01734 | 0.0 | 5.17 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.05 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.15 Other | | 0.04599 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 684150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684150 -343.57855 -343.57855 25.363428 30.136733 14.652642 31.300909 -343.57855 0 684200 -343.57856 -343.57856 -2.6824386 -0.34599933 -5.1802126 -2.5211038 -343.57856 0 684300 -343.57856 -343.57856 0.18675984 0.2210242 0.13385347 0.20540184 -343.57856 0 684400 -343.57856 -343.57856 -0.0099584443 0.0023919428 -0.017786974 -0.014480301 -343.57856 0 684405 -343.57856 -343.57856 -0.00018980631 -0.0079561356 0.0042380079 0.0031487088 -343.57856 0 Loop time of 0.113836 on 1 procs for 255 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 = -343.578547768 -343.578556853 -343.578556853 Force two-norm initial, final = 0.0578243 1.46268e-05 Force max component initial, final = 0.0387702 9.85473e-06 Final line search alpha, max atom move = 1 9.85473e-06 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088381 | 0.088381 | 0.088381 | 0.0 | 77.64 Neigh | 0.0069044 | 0.0069044 | 0.0069044 | 0.0 | 6.07 Comm | 0.0045056 | 0.0045056 | 0.0045056 | 0.0 | 3.96 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.08 Modify | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.18 Other | | 0.01375 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 684405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684405 -343.5989 -343.5989 85.735797 169.52624 82.169047 5.5121081 -343.5989 0 684500 -343.59892 -343.59892 0.1701198 -0.13089252 0.29604022 0.34521169 -343.59892 0 684600 -343.59892 -343.59892 0.037443598 0.0066503815 0.053920162 0.05176025 -343.59892 0 684700 -343.59892 -343.59892 0.025944253 0.069691462 0.022865311 -0.014724013 -343.59892 0 684800 -343.59892 -343.59892 0.0026524052 -0.0050985252 0.0016849064 0.011370834 -343.59892 0 684900 -343.59892 -343.59892 0.00025154514 0.0026077189 -0.0009379353 -0.00091514818 -343.59892 0 685000 -343.59892 -343.59892 4.5559482e-06 4.4620272e-06 4.9301251e-06 4.2756925e-06 -343.59892 0 685065 -343.59892 -343.59892 -6.9097781e-06 -7.369151e-06 -7.9434554e-06 -5.4167279e-06 -343.59892 0 Loop time of 0.280891 on 1 procs for 660 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.598899661 -343.598916504 -343.598916504 Force two-norm initial, final = 0.233699 1.52732e-08 Force max component initial, final = 0.209985 9.83982e-09 Final line search alpha, max atom move = 1 9.83982e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2307 | 0.2307 | 0.2307 | 0.0 | 82.13 Neigh | 0.0014911 | 0.0014911 | 0.0014911 | 0.0 | 0.53 Comm | 0.011374 | 0.011374 | 0.011374 | 0.0 | 4.05 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.09 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.21 Other | | 0.03651 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 685065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685065 -343.63336 -343.63336 129.55183 298.8747 106.85424 -17.073452 -343.63336 0 685100 -343.63342 -343.63342 -0.87316513 1.6407473 -2.0176154 -2.2426273 -343.63342 0 685200 -343.63342 -343.63342 -0.1474216 -0.58663961 0.32127362 -0.17689882 -343.63342 0 685300 -343.63342 -343.63342 0.14821034 0.13146648 0.21029883 0.1028657 -343.63342 0 685400 -343.63342 -343.63342 -0.036708842 -0.011605137 0.028763227 -0.12728461 -343.63342 0 685500 -343.63342 -343.63342 0.00066029023 0.00089049949 0.00044414407 0.00064622712 -343.63342 0 685557 -343.63342 -343.63342 6.2591801e-05 -0.00010715305 0.00019020368 0.00010472477 -343.63342 0 Loop time of 0.404997 on 1 procs for 492 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.633359195 -343.633417834 -343.633417834 Force two-norm initial, final = 0.394271 3.00933e-07 Force max component initial, final = 0.370231 2.35643e-07 Final line search alpha, max atom move = 1 2.35643e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34797 | 0.34797 | 0.34797 | 0.0 | 85.92 Neigh | 0.0028458 | 0.0028458 | 0.0028458 | 0.0 | 0.70 Comm | 0.0082469 | 0.0082469 | 0.0082469 | 0.0 | 2.04 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.10 Other | | 0.04543 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 685557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685557 -343.68003 -343.68003 99.098822 356.51795 34.819794 -94.041282 -343.68003 0 685600 -343.68023 -343.68023 2.4098744 4.3970431 3.0896075 -0.25702754 -343.68023 0 685700 -343.68024 -343.68024 0.90195503 2.0803427 0.29663226 0.32889016 -343.68024 0 685800 -343.68024 -343.68024 0.077466921 0.054933069 0.097687995 0.079779698 -343.68024 0 685900 -343.68024 -343.68024 0.012195353 0.075321542 -0.012458301 -0.026277182 -343.68024 0 685976 -343.68024 -343.68024 0.00064984897 0.00056500068 0.00040787847 0.00097666776 -343.68024 0 Loop time of 0.219912 on 1 procs for 419 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.680026089 -343.680238171 -343.680238171 Force two-norm initial, final = 0.461522 2.50621e-06 Force max component initial, final = 0.441688 1.21024e-06 Final line search alpha, max atom move = 1 1.21024e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17469 | 0.17469 | 0.17469 | 0.0 | 79.44 Neigh | 0.0076308 | 0.0076308 | 0.0076308 | 0.0 | 3.47 Comm | 0.0083282 | 0.0083282 | 0.0083282 | 0.0 | 3.79 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.06 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.17 Other | | 0.02875 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 685976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685976 -343.73572 -343.73572 -45.188153 281.94448 -159.1729 -258.33604 -343.73572 0 686000 -343.73651 -343.73651 15.989103 45.290322 14.511002 -11.834015 -343.73651 0 686100 -343.73656 -343.73656 -1.1810108 -1.2226904 -0.73165561 -1.5886862 -343.73656 0 686200 -343.73656 -343.73656 -0.096884778 -0.39214674 0.11065078 -0.0091583724 -343.73656 0 686300 -343.73656 -343.73656 0.0050764589 -0.095490916 0.015703464 0.095016829 -343.73656 0 686400 -343.73656 -343.73656 0.11227629 0.1474927 -0.072440644 0.26177681 -343.73656 0 686500 -343.73656 -343.73656 0.040488794 0.061961546 -0.0069642693 0.066469107 -343.73656 0 686600 -343.73656 -343.73656 0.034306291 0.030179376 0.054882059 0.017857439 -343.73656 0 686700 -343.73656 -343.73656 0.0016493444 -5.6208461e-05 0.0046076254 0.00039661623 -343.73656 0 686800 -343.73656 -343.73656 0.00025000875 0.00036073365 0.00026305266 0.00012623994 -343.73656 0 686900 -343.73656 -343.73656 9.6151325e-09 -1.100362e-07 9.8023084e-08 4.0858509e-08 -343.73656 0 687000 -343.73656 -343.73656 9.732912e-09 1.0055855e-08 5.1801743e-09 1.3962706e-08 -343.73656 0 687100 -343.73656 -343.73656 2.2521943e-09 1.06995e-08 5.5836958e-09 -9.5266133e-09 -343.73656 0 687115 -343.73656 -343.73656 1.6408951e-09 9.9781279e-10 1.2841449e-09 2.6407276e-09 -343.73656 0 Loop time of 0.659498 on 1 procs for 1139 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.735717719 -343.736558818 -343.736558818 Force two-norm initial, final = 0.5246 4.17642e-12 Force max component initial, final = 0.349331 3.27223e-12 Final line search alpha, max atom move = 1 3.27223e-12 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5459 | 0.5459 | 0.5459 | 0.0 | 82.77 Neigh | 0.015308 | 0.015308 | 0.015308 | 0.0 | 2.32 Comm | 0.021615 | 0.021615 | 0.021615 | 0.0 | 3.28 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.06 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.16 Other | | 0.0752 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 687115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687115 -343.79419 -343.79419 -246.7625 105.38626 -388.08473 -457.58904 -343.79419 0 687200 -343.79619 -343.79619 -1.182049 -1.9854706 0.16489465 -1.7255709 -343.79619 0 687300 -343.79621 -343.79621 0.88769061 -0.21159155 1.5285302 1.3461332 -343.79621 0 687400 -343.79621 -343.79621 0.28313458 1.0673963 0.81736896 -1.0353616 -343.79621 0 687500 -343.79621 -343.79621 -0.096912119 -0.14157424 -0.12080761 -0.028354511 -343.79621 0 687600 -343.79621 -343.79621 -0.01808408 -0.026515818 -0.020237415 -0.0074990086 -343.79621 0 687700 -343.79621 -343.79621 -0.0012595331 0.0028340838 -0.00059388473 -0.0060187982 -343.79621 0 687800 -343.79621 -343.79621 -6.9940747e-05 -1.2203798e-05 -3.4160492e-05 -0.00016345795 -343.79621 0 687888 -343.79621 -343.79621 4.7032914e-08 -8.9810172e-08 1.9361444e-08 2.1154747e-07 -343.79621 0 Loop time of 0.371942 on 1 procs for 773 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.794192071 -343.796214953 -343.796214953 Force two-norm initial, final = 0.774209 3.10652e-10 Force max component initial, final = 0.566935 2.62086e-10 Final line search alpha, max atom move = 1 2.62086e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28208 | 0.28208 | 0.28208 | 0.0 | 75.84 Neigh | 0.019425 | 0.019425 | 0.019425 | 0.0 | 5.22 Comm | 0.019024 | 0.019024 | 0.019024 | 0.0 | 5.11 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.08 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.19 Other | | 0.05039 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 687888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687888 -343.84787 -343.84787 -369.80324 -22.361289 -515.16657 -571.88187 -343.84787 0 687900 -343.85031 -343.85031 -3.5477323 23.80819 -39.683719 5.2323324 -343.85031 0 688000 -343.85077 -343.85077 8.5519096 -0.89065167 15.550863 10.995517 -343.85077 0 688100 -343.85078 -343.85078 0.44370035 0.99083041 -0.48801504 0.82828567 -343.85078 0 688200 -343.85078 -343.85078 -0.33949493 -0.87661884 -0.086509495 -0.055356464 -343.85078 0 688300 -343.85078 -343.85078 -0.0053640405 -0.012403305 0.0052683525 -0.0089571688 -343.85078 0 688343 -343.85078 -343.85078 0.0015801891 0.0011539921 -0.0044771715 0.0080637467 -343.85078 0 Loop time of 0.23426 on 1 procs for 455 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.847870361 -343.850777754 -343.850777754 Force two-norm initial, final = 0.9761 1.2601e-05 Force max component initial, final = 0.708398 9.98724e-06 Final line search alpha, max atom move = 1 9.98724e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16758 | 0.16758 | 0.16758 | 0.0 | 71.54 Neigh | 0.024142 | 0.024142 | 0.024142 | 0.0 | 10.31 Comm | 0.013289 | 0.013289 | 0.013289 | 0.0 | 5.67 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.09 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.18 Other | | 0.02863 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 688343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688343 -343.89012 -343.89012 -367.98931 -17.725162 -525.37489 -560.86789 -343.89012 0 688400 -343.89287 -343.89287 -3.9559701 -9.5344324 -14.561528 12.22805 -343.89287 0 688500 -343.89293 -343.89293 11.913436 22.439989 6.2106689 7.0896493 -343.89293 0 688600 -343.89293 -343.89293 0.2739609 0.6252029 0.32134558 -0.12466577 -343.89293 0 688700 -343.89293 -343.89293 -1.6824125 -2.164515 -1.536547 -1.3461756 -343.89293 0 688800 -343.89293 -343.89293 -0.33533188 0.22614703 -0.47405124 -0.75809142 -343.89293 0 688900 -343.89293 -343.89293 -0.011501822 0.013794436 -0.044292278 -0.0040076234 -343.89293 0 689000 -343.89293 -343.89293 -0.028998655 -0.037438485 0.069007994 -0.11856547 -343.89293 0 689100 -343.89293 -343.89293 -0.00091817306 -0.0012574698 -0.00055018113 -0.00094686826 -343.89293 0 689200 -343.89293 -343.89293 -5.2279816e-07 6.850289e-06 3.8979906e-06 -1.2316674e-05 -343.89293 0 689300 -343.89293 -343.89293 2.3622466e-08 -2.7921296e-07 2.5045659e-07 9.9623769e-08 -343.89293 0 689301 -343.89293 -343.89293 1.0690623e-08 1.2932239e-07 -9.4621658e-08 -2.6288648e-09 -343.89293 0 Loop time of 0.706239 on 1 procs for 958 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.890118167 -343.892930173 -343.892930173 Force two-norm initial, final = 0.973013 3.64321e-10 Force max component initial, final = 0.694552 1.60061e-10 Final line search alpha, max atom move = 1 1.60061e-10 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52518 | 0.52518 | 0.52518 | 0.0 | 74.36 Neigh | 0.024271 | 0.024271 | 0.024271 | 0.0 | 3.44 Comm | 0.042145 | 0.042145 | 0.042145 | 0.0 | 5.97 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.05 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.14 Other | | 0.1133 | | | 16.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 689301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689301 -343.91502 -343.91502 -269.86746 129.32494 -488.38148 -450.54583 -343.91502 0 689400 -343.91696 -343.91696 -6.9639382 -0.8986139 -2.3581351 -17.635066 -343.91696 0 689500 -343.91697 -343.91697 3.6619541 9.8858068 -2.791173 3.8912285 -343.91697 0 689600 -343.91697 -343.91697 -0.18213025 -0.051065098 -0.17704594 -0.31827971 -343.91697 0 689700 -343.91697 -343.91697 -0.0058511246 -0.011817532 -0.025505047 0.019769205 -343.91697 0 689800 -343.91697 -343.91697 0.0030433672 0.00018427825 0.0047177953 0.0042280282 -343.91697 0 689847 -343.91697 -343.91697 8.5492698e-05 1.4651431e-06 0.00010515247 0.00014986048 -343.91697 0 Loop time of 0.554704 on 1 procs for 546 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.915015043 -343.916974422 -343.916974422 Force two-norm initial, final = 0.853491 2.28145e-07 Force max component initial, final = 0.604614 1.85513e-07 Final line search alpha, max atom move = 1 1.85513e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46736 | 0.46736 | 0.46736 | 0.0 | 84.25 Neigh | 0.039836 | 0.039836 | 0.039836 | 0.0 | 7.18 Comm | 0.012773 | 0.012773 | 0.012773 | 0.0 | 2.30 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.04 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.10 Other | | 0.03401 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 689847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689847 -343.91659 -343.91659 -104.09371 363.55039 -430.42888 -245.40264 -343.91659 0 689900 -343.91748 -343.91748 16.6071 11.469986 29.292953 9.0583602 -343.91748 0 690000 -343.9175 -343.9175 1.573213 3.1037717 -0.080088188 1.6959555 -343.9175 0 690100 -343.91751 -343.91751 0.15286656 0.039557278 0.40780001 0.011242398 -343.91751 0 690200 -343.91751 -343.91751 0.43830259 0.24207801 0.27362745 0.79920231 -343.91751 0 690300 -343.91751 -343.91751 0.0051663844 -0.00028470235 0.0040382422 0.011745613 -343.91751 0 690372 -343.91751 -343.91751 0.00047399468 0.00044538217 0.00076465242 0.00021194944 -343.91751 0 Loop time of 0.533038 on 1 procs for 525 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.916590855 -343.917507394 -343.917507394 Force two-norm initial, final = 0.766654 1.13916e-06 Force max component initial, final = 0.532756 9.46836e-07 Final line search alpha, max atom move = 1 9.46836e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40702 | 0.40702 | 0.40702 | 0.0 | 76.36 Neigh | 0.028955 | 0.028955 | 0.028955 | 0.0 | 5.43 Comm | 0.036831 | 0.036831 | 0.036831 | 0.0 | 6.91 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.11 Other | | 0.05954 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 690372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690372 -343.88838 -343.88838 140.85494 632.14421 -345.81096 136.23158 -343.88838 0 690400 -343.8897 -343.8897 -3.5095424 -7.2712118 -1.0679071 -2.1895081 -343.8897 0 690500 -343.88975 -343.88975 2.671028 7.1243688 -2.2441253 3.1328405 -343.88975 0 690600 -343.88976 -343.88976 4.0478247 2.5400098 -0.92008985 10.523554 -343.88976 0 690700 -343.88977 -343.88977 -2.4871089 -3.4852119 -0.52412993 -3.451985 -343.88977 0 690800 -343.88977 -343.88977 3.4321826 7.1138699 -0.29863504 3.4813131 -343.88977 0 690900 -343.88977 -343.88977 0.00069372717 0.00075037232 0.023494152 -0.022163343 -343.88977 0 691000 -343.88977 -343.88977 -0.0020104047 -0.0017770177 -0.0026710976 -0.0015830988 -343.88977 0 691018 -343.88977 -343.88977 0.00048780012 0.00015850567 0.0010575565 0.00024733817 -343.88977 0 Loop time of 0.736394 on 1 procs for 646 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.888382903 -343.889767128 -343.889767128 Force two-norm initial, final = 0.915903 1.36528e-06 Force max component initial, final = 0.782365 1.30974e-06 Final line search alpha, max atom move = 1 1.30974e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53495 | 0.53495 | 0.53495 | 0.0 | 72.65 Neigh | 0.045852 | 0.045852 | 0.045852 | 0.0 | 6.23 Comm | 0.060001 | 0.060001 | 0.060001 | 0.0 | 8.15 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.03 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.09 Other | | 0.09468 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 691018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691018 -343.83248 -343.83248 312.57646 696.88051 -268.45466 509.30353 -343.83248 0 691100 -343.83556 -343.83556 -9.7836128 -5.7367039 -21.088605 -2.5255296 -343.83556 0 691200 -343.83559 -343.83559 0.60007617 -1.3384762 -2.039908 5.1786127 -343.83559 0 691300 -343.8356 -343.8356 0.22663581 0.022417213 0.36972455 0.28776568 -343.8356 0 691400 -343.8356 -343.8356 0.01123926 -0.050379407 -0.077124914 0.1612221 -343.8356 0 691500 -343.8356 -343.8356 0.011547819 0.0062655025 0.016198189 0.012179766 -343.8356 0 691600 -343.8356 -343.8356 7.058665e-05 0.00035002026 0.0002108859 -0.00034914622 -343.8356 0 691700 -343.8356 -343.8356 -2.5650731e-05 3.463174e-05 -3.9056087e-05 -7.2527847e-05 -343.8356 0 691800 -343.8356 -343.8356 -4.6101229e-10 -1.1159764e-08 -2.577344e-08 3.5550167e-08 -343.8356 0 691900 -343.8356 -343.8356 7.7245497e-09 2.0974454e-08 -1.7076049e-08 1.9275244e-08 -343.8356 0 691985 -343.8356 -343.8356 2.2893619e-09 2.7922081e-09 2.8690133e-09 1.2068644e-09 -343.8356 0 Loop time of 0.896709 on 1 procs for 967 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.832483833 -343.835596039 -343.835596039 Force two-norm initial, final = 1.13752 5.41367e-12 Force max component initial, final = 0.862583 3.55395e-12 Final line search alpha, max atom move = 1 3.55395e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69307 | 0.69307 | 0.69307 | 0.0 | 77.29 Neigh | 0.047304 | 0.047304 | 0.047304 | 0.0 | 5.28 Comm | 0.020624 | 0.020624 | 0.020624 | 0.0 | 2.30 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.03 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.11 Other | | 0.1345 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 123 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691985 -343.76072 -343.76072 320.53469 498.96971 -215.76379 678.39815 -343.76072 0 692000 -343.7648 -343.7648 63.498431 15.833405 59.358593 115.30329 -343.7648 0 692100 -343.76521 -343.76521 -11.299573 -7.5417158 -28.174494 1.817492 -343.76521 0 692200 -343.76523 -343.76523 0.53356728 -0.16850483 1.3243693 0.44483741 -343.76523 0 692300 -343.76523 -343.76523 0.27080359 -0.15565025 0.17836454 0.78969647 -343.76523 0 692400 -343.76523 -343.76523 -0.047563431 0.00098813191 -0.00023366564 -0.14344476 -343.76523 0 692500 -343.76523 -343.76523 -0.055077589 0.040576224 -0.10250484 -0.10330416 -343.76523 0 692600 -343.76523 -343.76523 -0.12366128 -0.029587314 -0.19499444 -0.14640209 -343.76523 0 692700 -343.76523 -343.76523 -0.022286429 -0.024676159 -0.019346028 -0.022837101 -343.76523 0 692800 -343.76523 -343.76523 -1.9360648e-05 0.00044240416 -0.00084632194 0.00034583584 -343.76523 0 692819 -343.76523 -343.76523 0.00068913509 0.00089898286 -0.00050567111 0.0016740935 -343.76523 0 Loop time of 0.419171 on 1 procs for 834 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.760719408 -343.765231015 -343.765231015 Force two-norm initial, final = 1.10707 2.59941e-06 Force max component initial, final = 0.839921 2.07276e-06 Final line search alpha, max atom move = 1 2.07276e-06 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32075 | 0.32075 | 0.32075 | 0.0 | 76.52 Neigh | 0.026934 | 0.026934 | 0.026934 | 0.0 | 6.43 Comm | 0.019963 | 0.019963 | 0.019963 | 0.0 | 4.76 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.09 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.19 Other | | 0.05036 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 692819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692819 -343.68033 -343.68033 208.38073 102.67799 -160.15407 682.61827 -343.68033 0 692900 -343.68441 -343.68441 7.2745593 -1.9579982 15.566669 8.2150073 -343.68441 0 693000 -343.68445 -343.68445 -1.2135414 -1.4491601 -2.037569 -0.15389507 -343.68445 0 693100 -343.68445 -343.68445 -0.051171155 -0.011732546 0.37117942 -0.51296034 -343.68445 0 693200 -343.68445 -343.68445 0.049038275 -0.19377413 0.095012096 0.24587686 -343.68445 0 693300 -343.68445 -343.68445 -0.0007953468 -0.00099230135 -0.00090749992 -0.00048623912 -343.68445 0 693386 -343.68445 -343.68445 9.153774e-06 5.7586896e-05 6.9486003e-05 -9.9611578e-05 -343.68445 0 Loop time of 0.275174 on 1 procs for 567 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 = -343.680326965 -343.684450678 -343.684450678 Force two-norm initial, final = 0.914387 1.69567e-07 Force max component initial, final = 0.845371 1.23341e-07 Final line search alpha, max atom move = 1 1.23341e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19909 | 0.19909 | 0.19909 | 0.0 | 72.35 Neigh | 0.029635 | 0.029635 | 0.029635 | 0.0 | 10.77 Comm | 0.013127 | 0.013127 | 0.013127 | 0.0 | 4.77 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.05 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.19 Other | | 0.03267 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 117 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 : 693386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693386 -343.58198 -343.58198 49.655252 -378.25418 -113.29666 640.5166 -343.58198 0 693400 -343.58503 -343.58503 143.82063 306.92053 3.8411988 120.70016 -343.58503 0 693500 -343.58547 -343.58547 2.1685574 2.6750758 6.9055341 -3.0749376 -343.58547 0 693600 -343.58548 -343.58548 0.38437732 1.2500246 -0.039816253 -0.057076417 -343.58548 0 693700 -343.58548 -343.58548 -0.082549604 0.60423693 -0.26318155 -0.58870419 -343.58548 0 693800 -343.58548 -343.58548 -0.28795015 -0.51717009 -0.10312675 -0.24355363 -343.58548 0 693900 -343.58548 -343.58548 -0.15278276 -0.086610386 -0.23251425 -0.13922364 -343.58548 0 694000 -343.58548 -343.58548 -0.10206469 -0.18248995 -0.13294262 0.0092385002 -343.58548 0 694100 -343.58548 -343.58548 -0.01837255 -0.090536313 0.070286566 -0.034867901 -343.58548 0 694200 -343.58548 -343.58548 0.00011860869 0.00013837809 8.5902714e-05 0.00013154528 -343.58548 0 694300 -343.58548 -343.58548 2.1526973e-07 3.4604331e-07 4.6589054e-07 -1.6612466e-07 -343.58548 0 694372 -343.58548 -343.58548 3.8959296e-08 2.322134e-08 1.9537316e-08 7.4119234e-08 -343.58548 0 Loop time of 0.604369 on 1 procs for 986 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.58198223 -343.585480263 -343.585480263 Force two-norm initial, final = 0.961398 1.0099e-10 Force max component initial, final = 0.79335 9.17683e-11 Final line search alpha, max atom move = 1 9.17683e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49363 | 0.49363 | 0.49363 | 0.0 | 81.68 Neigh | 0.027158 | 0.027158 | 0.027158 | 0.0 | 4.49 Comm | 0.019568 | 0.019568 | 0.019568 | 0.0 | 3.24 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.05 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.16 Other | | 0.06275 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 694372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694372 -343.46231 -343.46231 -44.520357 -675.75534 -101.63807 643.83234 -343.46231 0 694400 -343.46567 -343.46567 25.683078 27.514999 40.100464 9.4337696 -343.46567 0 694500 -343.46591 -343.46591 -18.711806 -10.215176 -18.645846 -27.274394 -343.46591 0 694600 -343.46592 -343.46592 0.21794376 0.75610934 0.2100367 -0.31231477 -343.46592 0 694700 -343.46592 -343.46592 0.10519259 0.17496276 -0.1399802 0.2805952 -343.46592 0 694800 -343.46592 -343.46592 0.069978514 0.040224316 0.083725374 0.085985851 -343.46592 0 694900 -343.46592 -343.46592 0.0043899793 0.0066685992 0.00236631 0.0041350287 -343.46592 0 695000 -343.46592 -343.46592 9.6141123e-05 5.0094709e-05 0.00018843536 4.9893295e-05 -343.46592 0 695100 -343.46592 -343.46592 1.9301603e-07 1.9707771e-07 2.1554226e-07 1.6642812e-07 -343.46592 0 695200 -343.46592 -343.46592 -4.8508933e-10 9.5442561e-09 -1.6162565e-08 5.163041e-09 -343.46592 0 695232 -343.46592 -343.46592 7.5165725e-09 -1.9019968e-09 1.4181701e-08 1.0270013e-08 -343.46592 0 Loop time of 0.749557 on 1 procs for 860 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.462305571 -343.465921566 -343.465921566 Force two-norm initial, final = 1.18536 2.24232e-11 Force max component initial, final = 0.836997 1.75616e-11 Final line search alpha, max atom move = 1 1.75616e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52201 | 0.52201 | 0.52201 | 0.0 | 69.64 Neigh | 0.055743 | 0.055743 | 0.055743 | 0.0 | 7.44 Comm | 0.032133 | 0.032133 | 0.032133 | 0.0 | 4.29 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.04 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.10 Other | | 0.1386 | | | 18.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 695232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695232 -343.3359 -343.3359 -43.799151 -707.71178 -107.6641 683.97843 -343.3359 0 695300 -343.33964 -343.33964 -12.369084 -10.283985 -11.506887 -15.316379 -343.33964 0 695400 -343.33975 -343.33975 5.4659405 -6.181041 10.245077 12.333785 -343.33975 0 695500 -343.33975 -343.33975 -0.40039892 -0.44784575 -0.1796738 -0.5736772 -343.33975 0 695600 -343.33975 -343.33975 -0.1769561 -0.21129337 -0.11977701 -0.19979792 -343.33975 0 695624 -343.33975 -343.33975 0.02800946 0.038090761 0.012080364 0.033857256 -343.33975 0 Loop time of 0.184087 on 1 procs for 392 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 = -343.335897161 -343.339753286 -343.339753286 Force two-norm initial, final = 1.24857 6.94945e-05 Force max component initial, final = 0.876534 4.72084e-05 Final line search alpha, max atom move = 1 4.72084e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13275 | 0.13275 | 0.13275 | 0.0 | 72.11 Neigh | 0.022192 | 0.022192 | 0.022192 | 0.0 | 12.06 Comm | 0.0084195 | 0.0084195 | 0.0084195 | 0.0 | 4.57 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.05 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.17 Other | | 0.02032 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 695624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695624 -343.31022 -343.31022 7.4592146 -48.485722 -107.70009 178.56345 -343.31022 0 695700 -343.31046 -343.31046 -0.5482633 -0.91030704 -0.62437905 -0.11010383 -343.31046 0 695800 -343.31046 -343.31046 -0.414187 -0.70247009 0.28010571 -0.82019663 -343.31046 0 695900 -343.31046 -343.31046 -0.089811725 0.046268994 -0.10806065 -0.20764352 -343.31046 0 696000 -343.31046 -343.31046 0.0017681106 -0.0022462258 -0.0091750052 0.016725563 -343.31046 0 696100 -343.31046 -343.31046 0.00012515855 0.00061291674 0.00019858452 -0.0004360256 -343.31046 0 696200 -343.31046 -343.31046 -0.00017059068 -0.00017975372 -7.6281743e-05 -0.00025573658 -343.31046 0 696286 -343.31046 -343.31046 -1.7016245e-07 -4.3679445e-07 6.1255503e-07 -6.8624794e-07 -343.31046 0 Loop time of 0.426471 on 1 procs for 662 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.310218477 -343.310461258 -343.310461258 Force two-norm initial, final = 0.271585 1.45433e-09 Force max component initial, final = 0.221155 8.49853e-10 Final line search alpha, max atom move = 1 8.49853e-10 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36799 | 0.36799 | 0.36799 | 0.0 | 86.29 Neigh | 0.010886 | 0.010886 | 0.010886 | 0.0 | 2.55 Comm | 0.01135 | 0.01135 | 0.01135 | 0.0 | 2.66 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.13 Other | | 0.03556 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 696286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696286 -343.18565 -343.18565 28.443323 -591.29812 -84.994652 761.62274 -343.18565 0 696300 -343.18916 -343.18916 146.97567 391.8387 -28.410249 77.498562 -343.18916 0 696400 -343.18994 -343.18994 -18.74696 -21.249075 -10.987588 -24.004217 -343.18994 0 696500 -343.18998 -343.18998 -1.3600166 -0.48921033 1.0733122 -4.6641517 -343.18998 0 696600 -343.18998 -343.18998 -0.081072998 -0.18998282 -0.15920903 0.10597285 -343.18998 0 696700 -343.18998 -343.18998 0.1163373 0.17001368 0.02759118 0.15140703 -343.18998 0 696712 -343.18998 -343.18998 0.021851042 0.022421603 0.033749049 0.0093824745 -343.18998 0 Loop time of 0.246791 on 1 procs for 426 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 = -343.185648047 -343.189979875 -343.189979875 Force two-norm initial, final = 1.22562 6.03266e-05 Force max component initial, final = 0.943304 4.17965e-05 Final line search alpha, max atom move = 1 4.17965e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17893 | 0.17893 | 0.17893 | 0.0 | 72.50 Neigh | 0.029606 | 0.029606 | 0.029606 | 0.0 | 12.00 Comm | 0.01069 | 0.01069 | 0.01069 | 0.0 | 4.33 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.08 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.16 Other | | 0.02696 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 696712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696712 -343.08202 -343.08202 107.06706 -403.68608 -56.22048 781.10773 -343.08202 0 696800 -343.08621 -343.08621 3.8507809 4.5033954 2.4572931 4.5916544 -343.08621 0 696900 -343.08629 -343.08629 0.14818326 0.041904609 -0.35682904 0.75947422 -343.08629 0 697000 -343.08629 -343.08629 -0.42791592 -0.78070728 -0.74805807 0.24501759 -343.08629 0 697100 -343.08629 -343.08629 -0.0096182037 0.00052159271 -0.0020028247 -0.027373379 -343.08629 0 697200 -343.08629 -343.08629 -0.00099040781 -9.4882843e-05 -0.0040011576 0.001124817 -343.08629 0 697300 -343.08629 -343.08629 -0.00039062247 0.00048226948 0.0011544056 -0.0028085425 -343.08629 0 697400 -343.08629 -343.08629 5.43066e-05 3.2123056e-05 0.00032158867 -0.00019079193 -343.08629 0 697433 -343.08629 -343.08629 -7.8707002e-05 -8.1378848e-05 -7.3061775e-05 -8.1680382e-05 -343.08629 0 Loop time of 0.487669 on 1 procs for 721 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.082018994 -343.086289192 -343.086289192 Force two-norm initial, final = 1.12121 2.01685e-07 Force max component initial, final = 0.967501 1.01143e-07 Final line search alpha, max atom move = 1 1.01143e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40292 | 0.40292 | 0.40292 | 0.0 | 82.62 Neigh | 0.02696 | 0.02696 | 0.02696 | 0.0 | 5.53 Comm | 0.015227 | 0.015227 | 0.015227 | 0.0 | 3.12 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.05 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.13 Other | | 0.04169 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697433 -342.99764 -342.99764 148.2042 -271.8435 -30.325797 746.78189 -342.99764 0 697500 -343.00132 -343.00132 -41.064918 34.453936 -72.607116 -85.041574 -343.00132 0 697600 -343.00144 -343.00144 6.5064616 7.9803751 5.7487815 5.7902284 -343.00144 0 697700 -343.00144 -343.00144 0.18817244 0.065659056 0.070301108 0.42855716 -343.00144 0 697800 -343.00144 -343.00144 -0.082083949 -0.32555363 -0.011207819 0.090509605 -343.00144 0 697900 -343.00144 -343.00144 0.0045548048 0.020346984 -0.0055402969 -0.0011422729 -343.00144 0 698000 -343.00144 -343.00144 0.00040692109 0.0006775414 0.00030368469 0.00023953718 -343.00144 0 698100 -343.00144 -343.00144 0.00026582745 0.00023700992 0.00037193696 0.00018853548 -343.00144 0 698200 -343.00144 -343.00144 -2.2504743e-09 2.5003455e-07 4.1946354e-08 -2.9873232e-07 -343.00144 0 698300 -343.00144 -343.00144 -1.0134435e-09 3.0609078e-09 -1.2219553e-09 -4.879283e-09 -343.00144 0 698340 -343.00144 -343.00144 7.6097324e-09 5.0547849e-09 8.4468785e-09 9.3275337e-09 -343.00144 0 Loop time of 0.442143 on 1 procs for 907 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 = -342.997638062 -343.001443711 -343.001443711 Force two-norm initial, final = 1.01494 1.77329e-11 Force max component initial, final = 0.925119 1.15529e-11 Final line search alpha, max atom move = 1 1.15529e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33467 | 0.33467 | 0.33467 | 0.0 | 75.69 Neigh | 0.035156 | 0.035156 | 0.035156 | 0.0 | 7.95 Comm | 0.019316 | 0.019316 | 0.019316 | 0.0 | 4.37 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.08 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.18 Other | | 0.05184 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 134 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 : 698340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698340 -342.93294 -342.93294 168.28775 -157.72672 -10.753942 673.34391 -342.93294 0 698400 -342.93591 -342.93591 4.0693315 29.791833 -21.774504 4.190666 -342.93591 0 698500 -342.93599 -342.93599 4.2101305 7.7228017 0.66651956 4.2410703 -342.93599 0 698600 -342.936 -342.936 -0.0061693699 0.11348038 0.20880102 -0.34078951 -342.936 0 698700 -342.936 -342.936 0.038169729 0.010613123 0.0035438254 0.10035224 -342.936 0 698800 -342.936 -342.936 0.019899647 0.021261338 0.011001264 0.027436339 -342.936 0 698900 -342.936 -342.936 -0.0085536158 -0.016432739 -0.0047904151 -0.0044376931 -342.936 0 698960 -342.936 -342.936 -0.00010126588 0.00086305383 -0.0020167432 0.00084989169 -342.936 0 Loop time of 0.73585 on 1 procs for 620 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.93293895 -342.9360028 -342.9360028 Force two-norm initial, final = 0.884454 3.02167e-06 Force max component initial, final = 0.834299 2.49923e-06 Final line search alpha, max atom move = 1 2.49923e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5299 | 0.5299 | 0.5299 | 0.0 | 72.01 Neigh | 0.075065 | 0.075065 | 0.075065 | 0.0 | 10.20 Comm | 0.019935 | 0.019935 | 0.019935 | 0.0 | 2.71 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.03 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.10 Other | | 0.11 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 698960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698960 -342.88698 -342.88698 151.95584 -85.658993 -1.6226521 543.14916 -342.88698 0 699000 -342.88887 -342.88887 5.8781532 8.9362678 9.6582965 -0.96010462 -342.88887 0 699100 -342.88898 -342.88898 -4.4507219 -11.177163 3.2586008 -5.4336035 -342.88898 0 699200 -342.889 -342.889 -0.084762792 0.034358298 0.060275896 -0.34892257 -342.889 0 699300 -342.889 -342.889 0.6775014 0.56879674 0.41539346 1.048314 -342.889 0 699400 -342.889 -342.889 0.010362808 0.0085316644 0.025667788 -0.0031110286 -342.889 0 699500 -342.889 -342.889 0.00013180629 -0.00035623982 0.000247749 0.0005039097 -342.889 0 699600 -342.889 -342.889 1.2382831e-05 8.3406816e-06 1.0482798e-05 1.8325012e-05 -342.889 0 699700 -342.889 -342.889 4.7561252e-08 3.3845745e-07 3.919101e-07 -5.8768379e-07 -342.889 0 699800 -342.889 -342.889 -2.4984728e-08 -4.1542798e-08 -5.6928187e-09 -2.7718567e-08 -342.889 0 699887 -342.889 -342.889 2.1894954e-08 3.9691329e-08 3.8826348e-09 2.2110898e-08 -342.889 0 Loop time of 1.14776 on 1 procs for 927 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.886983585 -342.888999744 -342.888999744 Force two-norm initial, final = 0.704075 5.73535e-11 Force max component initial, final = 0.67312 4.92019e-11 Final line search alpha, max atom move = 1 4.92019e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86281 | 0.86281 | 0.86281 | 0.0 | 75.17 Neigh | 0.084199 | 0.084199 | 0.084199 | 0.0 | 7.34 Comm | 0.046472 | 0.046472 | 0.046472 | 0.0 | 4.05 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.04 Modify | 0.0012193 | 0.0012193 | 0.0012193 | 0.0 | 0.11 Other | | 0.1527 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 118 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699887 -342.85738 -342.85738 108.63189 -49.943312 0.064976085 375.77401 -342.85738 0 699900 -342.85814 -342.85814 2.8194671 44.402662 54.280009 -90.224269 -342.85814 0 700000 -342.85836 -342.85836 -1.0096323 0.019884697 -3.2997253 0.25094367 -342.85836 0 700100 -342.85837 -342.85837 0.77187574 4.1592212 0.56064266 -2.4042366 -342.85837 0 700200 -342.85837 -342.85837 0.14437124 0.54071461 -0.087280416 -0.020320482 -342.85837 0 700300 -342.85837 -342.85837 -0.00226578 -0.037047504 0.031775089 -0.0015249242 -342.85837 0 700400 -342.85837 -342.85837 -0.0042697997 -0.0041111711 -0.0040403918 -0.0046578362 -342.85837 0 700500 -342.85837 -342.85837 -7.1835995e-06 -5.914073e-06 -2.1558953e-05 5.9222274e-06 -342.85837 0 700600 -342.85837 -342.85837 -6.4755102e-05 -5.5762005e-05 -4.9710161e-05 -8.8793141e-05 -342.85837 0 700700 -342.85837 -342.85837 8.066925e-09 -2.043094e-08 3.7047362e-08 7.5843535e-09 -342.85837 0 700800 -342.85837 -342.85837 -2.0489656e-09 -1.2901415e-09 -2.0929339e-09 -2.7638213e-09 -342.85837 0 700850 -342.85837 -342.85837 -2.4959552e-09 -4.3780806e-09 1.100998e-09 -4.2107829e-09 -342.85837 0 Loop time of 0.72254 on 1 procs for 963 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.857378256 -342.85836612 -342.85836612 Force two-norm initial, final = 0.485808 7.84894e-12 Force max component initial, final = 0.465777 5.42763e-12 Final line search alpha, max atom move = 1 5.42763e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50288 | 0.50288 | 0.50288 | 0.0 | 69.60 Neigh | 0.06685 | 0.06685 | 0.06685 | 0.0 | 9.25 Comm | 0.042118 | 0.042118 | 0.042118 | 0.0 | 5.83 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.06 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.16 Other | | 0.1091 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 700850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700850 -342.84181 -342.84181 62.981069 -22.570694 1.0567995 210.4571 -342.84181 0 700900 -342.84214 -342.84214 -0.67000592 3.5581677 -0.43832785 -5.1298576 -342.84214 0 701000 -342.84216 -342.84216 -0.66224382 1.4123361 0.43374556 -3.8328131 -342.84216 0 701100 -342.84216 -342.84216 -0.12002579 -0.23990527 -0.04012815 -0.080043939 -342.84216 0 701200 -342.84216 -342.84216 0.3641615 0.47794243 0.44187587 0.17266622 -342.84216 0 701259 -342.84216 -342.84216 0.0096729449 0.023138831 -0.0065115631 0.012391567 -342.84216 0 Loop time of 0.233164 on 1 procs for 409 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.84181282 -342.842157662 -342.842157662 Force two-norm initial, final = 0.27227 3.41096e-05 Force max component initial, final = 0.260897 2.86873e-05 Final line search alpha, max atom move = 1 2.86873e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17444 | 0.17444 | 0.17444 | 0.0 | 74.81 Neigh | 0.017571 | 0.017571 | 0.017571 | 0.0 | 7.54 Comm | 0.01035 | 0.01035 | 0.01035 | 0.0 | 4.44 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.07 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.20 Other | | 0.03017 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701259 -342.83869 -342.83869 13.943839 -4.2224527 0.34419791 45.709772 -342.83869 0 701300 -342.83875 -342.83875 -0.90162016 -0.97953938 0.95491276 -2.6802339 -342.83875 0 701400 -342.83876 -342.83876 0.32351858 0.49265628 -0.7197535 1.1976529 -342.83876 0 701500 -342.83876 -342.83876 -0.71207293 0.85048508 -1.6780797 -1.3086242 -342.83876 0 701600 -342.83876 -342.83876 0.0047974843 0.061228868 0.028399859 -0.075236275 -342.83876 0 701700 -342.83876 -342.83876 -0.021276537 -0.035023366 0.0071624858 -0.035968731 -342.83876 0 701800 -342.83876 -342.83876 -0.039297338 -0.012953027 -0.043903995 -0.061034992 -342.83876 0 701900 -342.83876 -342.83876 -0.0091691687 -0.0061996624 -0.0010042706 -0.020303573 -342.83876 0 702000 -342.83876 -342.83876 -0.0022835345 -0.00043832643 -0.0036930051 -0.0027192719 -342.83876 0 702100 -342.83876 -342.83876 -7.3599573e-07 -1.392982e-06 -6.4796524e-06 5.6646472e-06 -342.83876 0 702187 -342.83876 -342.83876 -9.9555456e-08 -2.5510502e-07 -2.9543153e-07 2.5187019e-07 -342.83876 0 Loop time of 0.516344 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.83868951 -342.838758944 -342.838758944 Force two-norm initial, final = 0.0655281 5.93731e-10 Force max component initial, final = 0.0566692 3.6627e-10 Final line search alpha, max atom move = 1 3.6627e-10 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41465 | 0.41465 | 0.41465 | 0.0 | 80.30 Neigh | 0.0077224 | 0.0077224 | 0.0077224 | 0.0 | 1.50 Comm | 0.021055 | 0.021055 | 0.021055 | 0.0 | 4.08 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.07 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.20 Other | | 0.07156 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702187 -342.8476 -342.8476 -34.586372 12.108885 -0.2953048 -115.5727 -342.8476 0 702200 -342.84772 -342.84772 32.94552 42.498955 16.693491 39.644113 -342.84772 0 702300 -342.84775 -342.84775 -0.57384381 -1.3959364 1.0131204 -1.3387155 -342.84775 0 702400 -342.84775 -342.84775 -0.19791924 -0.016772578 0.033445282 -0.61043042 -342.84775 0 702500 -342.84775 -342.84775 -0.059984162 -0.073997158 0.025193542 -0.13114887 -342.84775 0 702600 -342.84775 -342.84775 0.042985847 0.11110977 0.082920414 -0.065072642 -342.84775 0 702700 -342.84775 -342.84775 0.0055930256 0.0068179396 0.0026047231 0.0073564142 -342.84775 0 702800 -342.84775 -342.84775 0.00014858504 7.3261622e-05 0.00016891184 0.00020358165 -342.84775 0 702900 -342.84775 -342.84775 -6.7650792e-07 -4.9285638e-07 -3.7615283e-07 -1.1605146e-06 -342.84775 0 703000 -342.84775 -342.84775 1.6127621e-07 1.7555427e-07 2.0129708e-07 1.0697728e-07 -342.84775 0 703100 -342.84775 -342.84775 5.9005793e-10 5.9710958e-10 1.2338936e-09 -6.0829365e-11 -342.84775 0 703153 -342.84775 -342.84775 -9.533835e-10 -9.9910102e-10 -1.5175998e-09 -3.4344972e-10 -342.84775 0 Loop time of 0.719203 on 1 procs for 966 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 = -342.847604149 -342.847747999 -342.847747999 Force two-norm initial, final = 0.151157 3.11135e-12 Force max component initial, final = 0.143285 1.88142e-12 Final line search alpha, max atom move = 1 1.88142e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59949 | 0.59949 | 0.59949 | 0.0 | 83.35 Neigh | 0.017295 | 0.017295 | 0.017295 | 0.0 | 2.40 Comm | 0.024042 | 0.024042 | 0.024042 | 0.0 | 3.34 Output | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.06 Modify | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.16 Other | | 0.07681 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 703153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703153 -342.86963 -342.86963 -78.608443 34.530796 0.70885269 -271.06498 -342.86963 0 703200 -342.87017 -342.87017 1.9258944 -2.1087929 -7.3422371 15.228713 -342.87017 0 703300 -342.87019 -342.87019 -2.6807285 -7.0589705 0.17128727 -1.1545023 -342.87019 0 703400 -342.87019 -342.87019 2.0443382 2.8274263 2.6551778 0.65041042 -342.87019 0 703500 -342.87019 -342.87019 0.086085603 0.14662269 0.1164327 -0.0047985791 -342.87019 0 703600 -342.87019 -342.87019 -0.012480426 0.092824726 0.034273346 -0.16453935 -342.87019 0 703682 -342.87019 -342.87019 0.0004374684 0.011839836 -0.0053415034 -0.0051859274 -342.87019 0 Loop time of 0.299649 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 = -342.869627313 -342.870190739 -342.870190739 Force two-norm initial, final = 0.350448 1.74019e-05 Force max component initial, final = 0.336047 1.46763e-05 Final line search alpha, max atom move = 1 1.46763e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23468 | 0.23468 | 0.23468 | 0.0 | 78.32 Neigh | 0.012509 | 0.012509 | 0.012509 | 0.0 | 4.17 Comm | 0.012427 | 0.012427 | 0.012427 | 0.0 | 4.15 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.08 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.19 Other | | 0.03922 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 703682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703682 -342.90657 -342.90657 -118.82059 63.643843 2.7844517 -422.89005 -342.90657 0 703700 -342.90772 -342.90772 -19.636153 -12.018654 -27.799377 -19.090428 -342.90772 0 703800 -342.90789 -342.90789 -2.2363146 -0.42383118 -2.5089672 -3.7761453 -342.90789 0 703900 -342.9079 -342.9079 4.0140211 5.1616025 2.4014589 4.479002 -342.9079 0 704000 -342.9079 -342.9079 -0.37813236 -0.35345837 -0.25418896 -0.52674976 -342.9079 0 704100 -342.9079 -342.9079 -0.01472023 0.043320794 0.0041893873 -0.091670871 -342.9079 0 704200 -342.9079 -342.9079 -0.041163611 -0.083714279 -0.036053125 -0.0037234293 -342.9079 0 704300 -342.9079 -342.9079 0.052732251 0.064903235 0.041442831 0.051850688 -342.9079 0 704352 -342.9079 -342.9079 0.077902004 0.053375001 0.0508798 0.12945121 -342.9079 0 Loop time of 0.381852 on 1 procs for 670 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.906566457 -342.907900896 -342.907900896 Force two-norm initial, final = 0.547502 0.000190279 Force max component initial, final = 0.524218 0.000160476 Final line search alpha, max atom move = 1 0.000160476 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29548 | 0.29548 | 0.29548 | 0.0 | 77.38 Neigh | 0.017485 | 0.017485 | 0.017485 | 0.0 | 4.58 Comm | 0.016874 | 0.016874 | 0.016874 | 0.0 | 4.42 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.09 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.20 Other | | 0.05091 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 704352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704352 -342.96059 -342.96059 -147.52212 111.09926 7.4803284 -561.14594 -342.96059 0 704400 -342.96286 -342.96286 -4.4503263 -7.4107618 -10.227689 4.2874718 -342.96286 0 704500 -342.96296 -342.96296 -10.54376 -13.570793 -9.58977 -8.4707161 -342.96296 0 704600 -342.96296 -342.96296 0.33450763 0.13734227 0.71155614 0.15462448 -342.96296 0 704700 -342.96296 -342.96296 0.29419895 0.37397034 0.46856826 0.040058239 -342.96296 0 704800 -342.96296 -342.96296 -0.1188174 -0.2202765 0.12069974 -0.25687545 -342.96296 0 704900 -342.96296 -342.96296 -0.065490246 0.0052837233 -0.033274504 -0.16847996 -342.96296 0 705000 -342.96296 -342.96296 -0.017068274 -0.048628262 -0.017122135 0.014545574 -342.96296 0 705100 -342.96296 -342.96296 1.5844736e-06 -6.9168449e-05 -9.0992229e-05 0.0001649141 -342.96296 0 705177 -342.96296 -342.96296 8.8780733e-08 5.6580737e-06 -4.3274142e-06 -1.0643173e-06 -342.96296 0 Loop time of 0.880377 on 1 procs for 825 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.960588595 -342.962958719 -342.962958719 Force two-norm initial, final = 0.731697 9.18468e-09 Force max component initial, final = 0.695496 7.01062e-09 Final line search alpha, max atom move = 1 7.01062e-09 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66597 | 0.66597 | 0.66597 | 0.0 | 75.65 Neigh | 0.02368 | 0.02368 | 0.02368 | 0.0 | 2.69 Comm | 0.036865 | 0.036865 | 0.036865 | 0.0 | 4.19 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.05 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.12 Other | | 0.1524 | | | 17.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 71 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705177 -343.03385 -343.03385 -142.40908 202.02024 21.278993 -650.52648 -343.03385 0 705200 -343.03675 -343.03675 -25.005825 -49.667553 -67.867489 42.517565 -343.03675 0 705300 -343.03703 -343.03703 5.4802089 -7.8522926 25.294942 -1.0020226 -343.03703 0 705400 -343.03707 -343.03707 -0.38114735 -0.84382286 -0.0022227047 -0.29739649 -343.03707 0 705500 -343.03707 -343.03707 -0.27543789 -0.25118991 -0.49355188 -0.081571876 -343.03707 0 705600 -343.03707 -343.03707 0.51419469 0.414163 1.2192905 -0.090869415 -343.03707 0 705700 -343.03707 -343.03707 -0.066431422 -0.068990882 -0.080938734 -0.049364651 -343.03707 0 705800 -343.03707 -343.03707 -0.0049380387 -0.011396058 -0.015517789 0.012099731 -343.03707 0 705879 -343.03707 -343.03707 -0.021363879 -0.013890512 -0.0092129633 -0.040988163 -343.03707 0 Loop time of 0.62051 on 1 procs for 702 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.033845483 -343.037069606 -343.037069606 Force two-norm initial, final = 0.87003 6.38929e-05 Force max component initial, final = 0.806118 5.07986e-05 Final line search alpha, max atom move = 1 5.07986e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49758 | 0.49758 | 0.49758 | 0.0 | 80.19 Neigh | 0.038039 | 0.038039 | 0.038039 | 0.0 | 6.13 Comm | 0.023371 | 0.023371 | 0.023371 | 0.0 | 3.77 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.05 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.14 Other | | 0.06034 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 705879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705879 -343.12681 -343.12681 -105.13861 328.03761 44.533264 -687.98671 -343.12681 0 705900 -343.13002 -343.13002 -4.5440921 -34.298526 11.810097 8.8561527 -343.13002 0 706000 -343.13051 -343.13051 -7.6499311 -1.4040207 -10.892112 -10.65366 -343.13051 0 706100 -343.13053 -343.13053 -0.26055418 0.32425776 -0.76950028 -0.33642002 -343.13053 0 706200 -343.13053 -343.13053 -0.20283529 -0.25993562 0.16445832 -0.51302858 -343.13053 0 706300 -343.13053 -343.13053 -0.043054345 -0.12261628 0.12326435 -0.1298111 -343.13053 0 706400 -343.13053 -343.13053 -0.0015502162 0.010527711 -0.002714618 -0.012463742 -343.13053 0 706500 -343.13053 -343.13053 -2.2548046e-05 1.9482722e-05 -3.8087953e-05 -4.9038906e-05 -343.13053 0 706600 -343.13053 -343.13053 -2.7792098e-07 4.2317749e-06 -6.2269938e-06 1.161456e-06 -343.13053 0 706700 -343.13053 -343.13053 -2.366911e-08 -3.2074932e-08 -5.6693127e-08 1.776073e-08 -343.13053 0 706791 -343.13053 -343.13053 3.9193156e-09 6.8416165e-09 4.0175643e-09 8.9876594e-10 -343.13053 0 Loop time of 0.547631 on 1 procs for 912 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 = -343.126807405 -343.130528858 -343.130528858 Force two-norm initial, final = 0.97177 1.01078e-11 Force max component initial, final = 0.852366 8.47226e-12 Final line search alpha, max atom move = 1 8.47226e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41309 | 0.41309 | 0.41309 | 0.0 | 75.43 Neigh | 0.036465 | 0.036465 | 0.036465 | 0.0 | 6.66 Comm | 0.024478 | 0.024478 | 0.024478 | 0.0 | 4.47 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.07 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.19 Other | | 0.07216 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706791 -343.23822 -343.23822 -50.552688 471.73583 71.600484 -694.99438 -343.23822 0 706800 -343.24121 -343.24121 66.988702 -10.25069 79.087187 132.12961 -343.24121 0 706900 -343.2422 -343.2422 -24.899373 -12.40454 -18.503028 -43.790552 -343.2422 0 707000 -343.24222 -343.24222 0.14102526 5.4945568 7.3554532 -12.426934 -343.24222 0 707100 -343.24223 -343.24223 -0.50475466 -0.24297683 0.040758935 -1.3120461 -343.24223 0 707200 -343.24223 -343.24223 0.090791054 0.11932303 0.083368315 0.06968182 -343.24223 0 707300 -343.24223 -343.24223 0.0031332615 -0.00093290379 0.0084442797 0.0018884086 -343.24223 0 707400 -343.24223 -343.24223 0.0008690549 0.00079117316 0.00073442762 0.0010815639 -343.24223 0 707500 -343.24223 -343.24223 -2.0326845e-05 -8.8127312e-06 0.00015484398 -0.00020701178 -343.24223 0 707506 -343.24223 -343.24223 -6.8632552e-07 -9.9441322e-07 -1.6045086e-08 -1.0485182e-06 -343.24223 0 Loop time of 0.43545 on 1 procs for 715 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.238223713 -343.242225642 -343.242225642 Force two-norm initial, final = 1.06862 1.57979e-08 Force max component initial, final = 0.860902 3.19351e-09 Final line search alpha, max atom move = 1 3.19351e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32202 | 0.32202 | 0.32202 | 0.0 | 73.95 Neigh | 0.033055 | 0.033055 | 0.033055 | 0.0 | 7.59 Comm | 0.020492 | 0.020492 | 0.020492 | 0.0 | 4.71 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.08 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.16 Other | | 0.05884 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 707506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707506 -343.36482 -343.36482 24.653704 649.78142 93.057384 -668.87769 -343.36482 0 707600 -343.36873 -343.36873 2.2925771 11.085966 37.677107 -41.885341 -343.36873 0 707700 -343.36877 -343.36877 4.8581736 6.0955924 -0.030267206 8.5091957 -343.36877 0 707800 -343.36878 -343.36878 0.071692557 0.092954027 0.11890328 0.0032203598 -343.36878 0 707900 -343.36878 -343.36878 -0.70278437 -0.29447338 -0.96948564 -0.84439408 -343.36878 0 708000 -343.36878 -343.36878 -0.0011812102 -8.4032812e-05 -0.0018961703 -0.0015634274 -343.36878 0 708100 -343.36878 -343.36878 -0.0020013647 -0.0028553278 -0.0019045028 -0.0012442636 -343.36878 0 708200 -343.36878 -343.36878 -2.6417447e-05 -5.5250959e-05 -8.5268418e-05 6.1267036e-05 -343.36878 0 708300 -343.36878 -343.36878 2.9998122e-07 2.7156631e-07 3.528636e-07 2.7551375e-07 -343.36878 0 708400 -343.36878 -343.36878 -1.5998188e-10 -1.6798795e-10 1.2730083e-09 -1.584966e-09 -343.36878 0 708480 -343.36878 -343.36878 1.2080085e-09 3.8476655e-09 2.9244982e-10 -5.160899e-10 -343.36878 0 Loop time of 0.783295 on 1 procs for 974 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.364823727 -343.368781543 -343.368781543 Force two-norm initial, final = 1.1815 4.88994e-12 Force max component initial, final = 0.828454 4.76243e-12 Final line search alpha, max atom move = 1 4.76243e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57262 | 0.57262 | 0.57262 | 0.0 | 73.10 Neigh | 0.038752 | 0.038752 | 0.038752 | 0.0 | 4.95 Comm | 0.037894 | 0.037894 | 0.037894 | 0.0 | 4.84 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.04 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.14 Other | | 0.1326 | | | 16.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 121 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 : 708480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708480 -343.49702 -343.49702 66.453937 745.3289 92.652516 -638.61961 -343.49702 0 708500 -343.5005 -343.5005 -37.200644 2.888155 7.096763 -121.58685 -343.5005 0 708600 -343.50081 -343.50081 -1.0682881 -1.3688998 -5.140268 3.3043035 -343.50081 0 708700 -343.50082 -343.50082 0.00041789389 -0.18102516 0.11997182 0.062307023 -343.50082 0 708800 -343.50082 -343.50082 -0.23106732 -0.20093234 0.10247538 -0.59474501 -343.50082 0 708900 -343.50082 -343.50082 -0.034033448 -0.042710921 0.019366365 -0.078755788 -343.50082 0 709000 -343.50082 -343.50082 -0.0021522009 -0.0020678931 -0.0014583042 -0.0029304054 -343.50082 0 709100 -343.50082 -343.50082 -0.00027207487 -0.00011191604 -0.00026096161 -0.00044334695 -343.50082 0 709200 -343.50082 -343.50082 -1.7396594e-06 -6.7801529e-05 1.6879829e-05 4.5702722e-05 -343.50082 0 709250 -343.50082 -343.50082 -6.5383513e-08 9.4295823e-09 -1.2477706e-07 -8.080306e-08 -343.50082 0 Loop time of 0.503074 on 1 procs for 770 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.497017144 -343.500819458 -343.500819458 Force two-norm initial, final = 1.23942 1.98842e-10 Force max component initial, final = 0.923118 1.54581e-10 Final line search alpha, max atom move = 1 1.54581e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37285 | 0.37285 | 0.37285 | 0.0 | 74.11 Neigh | 0.036439 | 0.036439 | 0.036439 | 0.0 | 7.24 Comm | 0.020296 | 0.020296 | 0.020296 | 0.0 | 4.03 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.06 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.17 Other | | 0.07232 | | | 14.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709250 -343.61885 -343.61885 24.574186 624.67715 81.782488 -632.73708 -343.61885 0 709300 -343.62248 -343.62248 -47.417741 -54.932023 -52.168066 -35.153134 -343.62248 0 709400 -343.62265 -343.62265 -16.945 -7.8881678 -32.205131 -10.741701 -343.62265 0 709500 -343.62265 -343.62265 -2.6304326 -0.82837782 -3.5449238 -3.5179961 -343.62265 0 709600 -343.62265 -343.62265 0.082524966 0.071799394 0.056837364 0.11893814 -343.62265 0 709700 -343.62265 -343.62265 -0.22457069 -0.12576051 -0.024793147 -0.52315842 -343.62265 0 709800 -343.62265 -343.62265 -0.023428735 -0.01689333 -0.02346726 -0.029925615 -343.62265 0 709900 -343.62265 -343.62265 -0.036335937 -0.054440296 -0.051854797 -0.002712718 -343.62265 0 710000 -343.62265 -343.62265 -0.00068294227 -0.00071746686 -0.0016155311 0.00028417111 -343.62265 0 710100 -343.62265 -343.62265 -0.0024690142 -0.0014913098 -0.0022852899 -0.0036304427 -343.62265 0 710200 -343.62265 -343.62265 -0.00010263471 -4.3057055e-05 -0.00016000684 -0.00010484023 -343.62265 0 710300 -343.62265 -343.62265 -3.0817076e-06 -7.4921136e-06 -2.7782035e-06 1.0251943e-06 -343.62265 0 710400 -343.62265 -343.62265 1.1054299e-08 8.4211857e-08 -9.4280634e-08 4.3231675e-08 -343.62265 0 710500 -343.62265 -343.62265 -1.0253586e-08 -1.6169786e-08 -7.6925041e-09 -6.8984668e-09 -343.62265 0 710600 -343.62265 -343.62265 4.7575007e-09 8.4182946e-09 5.1899028e-09 6.6430461e-10 -343.62265 0 710610 -343.62265 -343.62265 1.6978396e-09 4.3491495e-09 4.88003e-09 -4.1356606e-09 -343.62265 0 Loop time of 1.18449 on 1 procs for 1360 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.618848171 -343.622652541 -343.622652541 Force two-norm initial, final = 1.12634 1.00503e-11 Force max component initial, final = 0.783706 6.04554e-12 Final line search alpha, max atom move = 1 6.04554e-12 Iterations, force evaluations = 1360 2720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97385 | 0.97385 | 0.97385 | 0.0 | 82.22 Neigh | 0.07776 | 0.07776 | 0.07776 | 0.0 | 6.56 Comm | 0.033659 | 0.033659 | 0.033659 | 0.0 | 2.84 Output | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.05 Modify | 0.0015359 | 0.0015359 | 0.0015359 | 0.0 | 0.13 Other | | 0.09712 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 710610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710610 -343.72194 -343.72194 -125.15918 207.59014 103.80215 -686.86983 -343.72194 0 710700 -343.72648 -343.72648 13.113258 34.121004 2.7005699 2.5181996 -343.72648 0 710800 -343.72654 -343.72654 0.17618653 1.732702 0.35285054 -1.556993 -343.72654 0 710900 -343.72655 -343.72655 0.69702523 0.20835654 0.59491061 1.2878085 -343.72655 0 711000 -343.72655 -343.72655 -0.58371679 -3.1065716 1.4650969 -0.1096757 -343.72655 0 711100 -343.72655 -343.72655 -0.074724437 0.31324863 -0.1793074 -0.35811454 -343.72655 0 711200 -343.72655 -343.72655 -0.021530348 -0.023030535 -0.035119975 -0.0064405337 -343.72655 0 711300 -343.72655 -343.72655 -0.0035860643 -0.020775129 0.0077932338 0.0022237022 -343.72655 0 711343 -343.72655 -343.72655 -0.014077894 -0.026065903 -0.0081579577 -0.0080098226 -343.72655 0 Loop time of 0.850008 on 1 procs for 733 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.721937684 -343.726546566 -343.726546566 Force two-norm initial, final = 0.928612 3.53441e-05 Force max component initial, final = 0.850778 3.22717e-05 Final line search alpha, max atom move = 1 3.22717e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64117 | 0.64117 | 0.64117 | 0.0 | 75.43 Neigh | 0.067577 | 0.067577 | 0.067577 | 0.0 | 7.95 Comm | 0.036703 | 0.036703 | 0.036703 | 0.0 | 4.32 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.03 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.10 Other | | 0.1034 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711343 -343.81214 -343.81214 -331.01445 -358.66549 148.71341 -783.09125 -343.81214 0 711400 -343.81797 -343.81797 -29.610403 25.982637 -14.876621 -99.937224 -343.81797 0 711500 -343.81821 -343.81821 4.832028 3.953883 4.7658284 5.7763725 -343.81821 0 711600 -343.81826 -343.81826 1.3417163 2.6044313 0.25762002 1.1630975 -343.81826 0 711700 -343.81826 -343.81826 0.0098355144 0.050866056 -0.029829404 0.0084698914 -343.81826 0 711800 -343.81826 -343.81826 0.063368691 0.10499695 0.028197261 0.056911861 -343.81826 0 711900 -343.81826 -343.81826 0.047536888 -0.024840315 0.066566951 0.10088403 -343.81826 0 712000 -343.81826 -343.81826 0.015754699 0.026198116 -0.016209677 0.037275657 -343.81826 0 712100 -343.81826 -343.81826 0.00015258853 0.0024123203 0.0040123823 -0.005966937 -343.81826 0 712200 -343.81826 -343.81826 -4.6255058e-07 -1.2083854e-05 5.233481e-06 5.4627209e-06 -343.81826 0 712300 -343.81826 -343.81826 -4.340504e-09 -1.8445845e-09 -3.4353729e-09 -7.7415547e-09 -343.81826 0 712302 -343.81826 -343.81826 -3.9860968e-08 -8.88244e-08 1.2109364e-08 -4.2867868e-08 -343.81826 0 Loop time of 0.556815 on 1 procs for 959 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.812144802 -343.818259825 -343.818259825 Force two-norm initial, final = 1.11604 1.23244e-10 Force max component initial, final = 0.96984 1.09994e-10 Final line search alpha, max atom move = 1 1.09994e-10 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3972 | 0.3972 | 0.3972 | 0.0 | 71.33 Neigh | 0.056742 | 0.056742 | 0.056742 | 0.0 | 10.19 Comm | 0.033672 | 0.033672 | 0.033672 | 0.0 | 6.05 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.05 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.17 Other | | 0.06797 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 191 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712302 -343.8922 -343.8922 -455.00278 -757.15305 192.56639 -800.42168 -343.8922 0 712400 -343.89865 -343.89865 -42.570781 -24.016467 -60.113436 -43.582439 -343.89865 0 712500 -343.89876 -343.89876 2.5503305 7.0663736 -0.61014116 1.194759 -343.89876 0 712600 -343.89877 -343.89877 0.6293267 1.3809699 0.2307793 0.27623085 -343.89877 0 712700 -343.89877 -343.89877 0.017430299 0.050979252 -0.13326876 0.13458041 -343.89877 0 712800 -343.89877 -343.89877 0.041073048 0.04896015 0.046320475 0.02793852 -343.89877 0 712900 -343.89877 -343.89877 -0.0052030449 -0.0085716522 0.0029516506 -0.009989133 -343.89877 0 713000 -343.89877 -343.89877 0.00030193725 0.00022996908 -0.0027353974 0.0034112401 -343.89877 0 713018 -343.89877 -343.89877 -6.1783211e-06 -0.00015613272 0.00014327449 -5.676733e-06 -343.89877 0 Loop time of 0.641115 on 1 procs for 716 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.892202708 -343.898768232 -343.898768232 Force two-norm initial, final = 1.41251 1.04469e-06 Force max component initial, final = 0.990992 1.97485e-07 Final line search alpha, max atom move = 1 1.97485e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47354 | 0.47354 | 0.47354 | 0.0 | 73.86 Neigh | 0.043645 | 0.043645 | 0.043645 | 0.0 | 6.81 Comm | 0.028165 | 0.028165 | 0.028165 | 0.0 | 4.39 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.03 Modify | 0.020802 | 0.020802 | 0.020802 | 0.0 | 3.24 Other | | 0.07476 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 118 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 : 713018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713018 -343.95161 -343.95161 -373.06766 -796.50466 259.82553 -582.52386 -343.95161 0 713100 -343.9555 -343.9555 21.802071 40.442425 -7.1139591 32.077748 -343.9555 0 713200 -343.95555 -343.95555 -3.5241757 0.95725513 -10.161888 -1.3678939 -343.95555 0 713300 -343.95557 -343.95557 -0.8062273 2.1857171 -2.8128104 -1.7915886 -343.95557 0 713400 -343.95557 -343.95557 0.048831687 0.050509942 0.034416134 0.061568984 -343.95557 0 713490 -343.95557 -343.95557 -0.012123351 -0.011025792 -0.01107361 -0.014270652 -343.95557 0 Loop time of 0.518088 on 1 procs for 472 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.951610526 -343.955568545 -343.955568545 Force two-norm initial, final = 1.28052 3.04278e-05 Force max component initial, final = 0.985756 1.76601e-05 Final line search alpha, max atom move = 1 1.76601e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40945 | 0.40945 | 0.40945 | 0.0 | 79.03 Neigh | 0.054452 | 0.054452 | 0.054452 | 0.0 | 10.51 Comm | 0.022136 | 0.022136 | 0.022136 | 0.0 | 4.27 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.10 Other | | 0.03144 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 130 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713490 -343.97842 -343.97842 -122.48685 -580.53829 362.8347 -149.75695 -343.97842 0 713500 -343.97957 -343.97957 -29.130199 -3.5056142 -53.479305 -30.405679 -343.97957 0 713600 -343.97981 -343.97981 -7.7720198 -12.254101 4.1590052 -15.220964 -343.97981 0 713700 -343.97983 -343.97983 1.0983302 1.8091364 0.465462 1.0203923 -343.97983 0 713800 -343.97983 -343.97983 -0.43484758 -0.34265854 1.4058453 -2.3677295 -343.97983 0 713900 -343.97984 -343.97984 -0.070450542 -0.054537814 -0.079586464 -0.07722735 -343.97984 0 714000 -343.97984 -343.97984 -0.011650567 0.0073836396 -0.016146664 -0.026188676 -343.97984 0 714100 -343.97984 -343.97984 -0.013583933 -0.023816046 0.033494716 -0.050430467 -343.97984 0 714108 -343.97984 -343.97984 -0.0052224981 -0.020498392 0.0041572412 0.0006736565 -343.97984 0 Loop time of 0.423705 on 1 procs for 618 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.978415673 -343.979835562 -343.979835562 Force two-norm initial, final = 0.875448 3.74153e-05 Force max component initial, final = 0.71826 2.53749e-05 Final line search alpha, max atom move = 1 2.53749e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32933 | 0.32933 | 0.32933 | 0.0 | 77.73 Neigh | 0.031853 | 0.031853 | 0.031853 | 0.0 | 7.52 Comm | 0.014319 | 0.014319 | 0.014319 | 0.0 | 3.38 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.07 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.14 Other | | 0.04732 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 714108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714108 -343.9718 -343.9718 152.31572 -285.48718 464.10515 278.32919 -343.9718 0 714200 -343.97303 -343.97303 14.476694 8.6845829 29.151595 5.5939049 -343.97303 0 714300 -343.97304 -343.97304 0.13773445 0.73502137 -1.2378398 0.91602181 -343.97304 0 714400 -343.97304 -343.97304 -1.1175698 -1.1727358 -1.8925933 -0.28738017 -343.97304 0 714500 -343.97304 -343.97304 -0.050987943 -0.056844385 -0.045927935 -0.050191509 -343.97304 0 714600 -343.97304 -343.97304 0.01215993 -0.0069875563 0.0050192916 0.038448056 -343.97304 0 714700 -343.97304 -343.97304 0.0054649432 0.035924774 -0.0025491287 -0.016980816 -343.97304 0 714800 -343.97304 -343.97304 0.0085145863 0.012177765 0.0059463666 0.0074196274 -343.97304 0 714900 -343.97304 -343.97304 -0.00079737382 -0.00065737406 -0.00069250089 -0.0010422465 -343.97304 0 714912 -343.97304 -343.97304 -7.0527606e-05 -8.0385171e-05 -2.0349888e-05 -0.00011084776 -343.97304 0 Loop time of 0.544472 on 1 procs for 804 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.971800995 -343.97303848 -343.97303848 Force two-norm initial, final = 0.767537 1.87869e-07 Force max component initial, final = 0.574152 1.37131e-07 Final line search alpha, max atom move = 1 1.37131e-07 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45292 | 0.45292 | 0.45292 | 0.0 | 83.19 Neigh | 0.02448 | 0.02448 | 0.02448 | 0.0 | 4.50 Comm | 0.016574 | 0.016574 | 0.016574 | 0.0 | 3.04 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.04 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.14 Other | | 0.04947 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714912 -343.93982 -343.93982 317.8493 -86.643051 524.18652 516.00444 -343.93982 0 715000 -343.94227 -343.94227 -3.7390098 -5.965669 -0.95695894 -4.2944014 -343.94227 0 715100 -343.94231 -343.94231 -1.9169681 -1.0514064 -0.24013838 -4.4593595 -343.94231 0 715200 -343.94231 -343.94231 -0.20817245 -0.30668259 -0.62601301 0.30817825 -343.94231 0 715300 -343.94231 -343.94231 0.0015951215 0.016505794 0.0061179008 -0.01783833 -343.94231 0 715400 -343.94231 -343.94231 -0.0002055063 -0.00023859849 -0.00010705864 -0.00027086177 -343.94231 0 715485 -343.94231 -343.94231 1.9659828e-06 -2.3352078e-05 8.0909761e-06 2.115905e-05 -343.94231 0 Loop time of 0.51753 on 1 procs for 573 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.939817026 -343.94231141 -343.94231141 Force two-norm initial, final = 0.936586 4.16843e-08 Force max component initial, final = 0.648557 2.89098e-08 Final line search alpha, max atom move = 1 2.89098e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36079 | 0.36079 | 0.36079 | 0.0 | 69.71 Neigh | 0.051365 | 0.051365 | 0.051365 | 0.0 | 9.93 Comm | 0.031344 | 0.031344 | 0.031344 | 0.0 | 6.06 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.04 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.12 Other | | 0.07324 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715485 -343.8908 -343.8908 385.47568 -5.1222115 552.06696 609.4823 -343.8908 0 715500 -343.8936 -343.8936 -19.149416 -43.142588 0.28511365 -14.590773 -343.8936 0 715600 -343.89397 -343.89397 -17.600597 -12.661797 -18.579635 -21.560358 -343.89397 0 715700 -343.89399 -343.89399 2.2187859 0.72059062 3.2960996 2.6396674 -343.89399 0 715800 -343.89399 -343.89399 0.23563439 0.12404787 0.08552815 0.49732715 -343.89399 0 715900 -343.89399 -343.89399 0.059506532 0.065218825 0.091412515 0.021888255 -343.89399 0 716000 -343.89399 -343.89399 0.02349814 0.025587998 0.026102676 0.018803746 -343.89399 0 716076 -343.89399 -343.89399 0.0048453319 0.0040614795 0.0039971041 0.006477412 -343.89399 0 Loop time of 0.310695 on 1 procs for 591 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 = -343.890802916 -343.893988221 -343.893988221 Force two-norm initial, final = 1.04138 1.17534e-05 Force max component initial, final = 0.754278 8.01691e-06 Final line search alpha, max atom move = 1 8.01691e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23477 | 0.23477 | 0.23477 | 0.0 | 75.56 Neigh | 0.024948 | 0.024948 | 0.024948 | 0.0 | 8.03 Comm | 0.013237 | 0.013237 | 0.013237 | 0.0 | 4.26 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.04 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.18 Other | | 0.03705 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 716076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716076 -343.83146 -343.83146 345.57196 -62.426965 511.19844 587.94439 -343.83146 0 716100 -343.83412 -343.83412 -35.514095 -135.0759 8.9629454 19.570666 -343.83412 0 716200 -343.83438 -343.83438 6.333412 18.574042 -16.532341 16.958534 -343.83438 0 716300 -343.8344 -343.8344 -0.27738762 1.1428578 -1.2555415 -0.71947913 -343.8344 0 716400 -343.8344 -343.8344 0.29906356 1.0998869 0.2267833 -0.42947949 -343.8344 0 716500 -343.8344 -343.8344 -0.031292172 -0.018938251 -0.03681322 -0.038125047 -343.8344 0 716600 -343.8344 -343.8344 0.00031862233 0.0011057959 -0.00029489011 0.00014496119 -343.8344 0 716700 -343.8344 -343.8344 1.8698632e-07 5.3965783e-06 -9.8363533e-06 5.0007339e-06 -343.8344 0 716743 -343.8344 -343.8344 -8.0389565e-06 -9.3276757e-06 -7.3540476e-06 -7.4351462e-06 -343.8344 0 Loop time of 0.291102 on 1 procs for 667 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 = -343.831462007 -343.834402426 -343.834402426 Force two-norm initial, final = 0.989926 1.76108e-08 Force max component initial, final = 0.727846 1.15537e-08 Final line search alpha, max atom move = 1 1.15537e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21652 | 0.21652 | 0.21652 | 0.0 | 74.38 Neigh | 0.026397 | 0.026397 | 0.026397 | 0.0 | 9.07 Comm | 0.012967 | 0.012967 | 0.012967 | 0.0 | 4.45 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.09 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.19 Other | | 0.03442 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716743 -343.77001 -343.77001 235.77726 -177.04824 403.24685 481.13317 -343.77001 0 716800 -343.77198 -343.77198 -19.242546 -19.613974 -11.405546 -26.708118 -343.77198 0 716900 -343.77206 -343.77206 5.1318638 10.060076 -0.30992983 5.6454451 -343.77206 0 717000 -343.77207 -343.77207 -0.81766832 -2.9655186 1.6182784 -1.1057647 -343.77207 0 717100 -343.77207 -343.77207 -0.094024755 -0.42869496 0.1362391 0.010381604 -343.77207 0 717200 -343.77207 -343.77207 0.01471947 0.0067520872 0.014419498 0.022986826 -343.77207 0 717300 -343.77207 -343.77207 0.0013897261 0.0022050278 0.00076076675 0.0012033839 -343.77207 0 717400 -343.77207 -343.77207 4.9385887e-05 8.3217359e-07 -8.1683966e-05 0.00022900945 -343.77207 0 717500 -343.77207 -343.77207 -1.6210024e-06 3.0531062e-05 1.9534023e-05 -5.4928092e-05 -343.77207 0 717537 -343.77207 -343.77207 1.2440182e-07 1.6308188e-07 6.9728465e-08 1.4039511e-07 -343.77207 0 Loop time of 0.392014 on 1 procs for 794 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 = -343.77000664 -343.772067897 -343.772067897 Force two-norm initial, final = 0.825432 3.00143e-10 Force max component initial, final = 0.595791 2.02049e-10 Final line search alpha, max atom move = 1 2.02049e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28994 | 0.28994 | 0.28994 | 0.0 | 73.96 Neigh | 0.034303 | 0.034303 | 0.034303 | 0.0 | 8.75 Comm | 0.019145 | 0.019145 | 0.019145 | 0.0 | 4.88 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.07 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.19 Other | | 0.04762 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717537 -343.7158 -343.7158 99.495128 -274.05286 242.27858 330.25966 -343.7158 0 717600 -343.71682 -343.71682 -0.99612955 0.52770964 -1.505164 -2.0109343 -343.71682 0 717700 -343.71685 -343.71685 -0.61502321 -0.31082097 -1.3310087 -0.20323991 -343.71685 0 717800 -343.71685 -343.71685 -0.097532843 -0.16485576 -0.037827243 -0.089915523 -343.71685 0 717900 -343.71685 -343.71685 -0.01557705 -0.035304463 -0.046566596 0.035139908 -343.71685 0 718000 -343.71685 -343.71685 0.0090149361 0.037169428 -0.045532939 0.035408319 -343.71685 0 718100 -343.71685 -343.71685 0.0011482858 0.01527166 -0.0072171638 -0.0046096391 -343.71685 0 718192 -343.71685 -343.71685 -0.00047528661 0.00045517017 0.00021432188 -0.0020953519 -343.71685 0 Loop time of 0.551197 on 1 procs for 655 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.715801167 -343.716848503 -343.716848503 Force two-norm initial, final = 0.621514 3.83075e-06 Force max component initial, final = 0.409051 2.59502e-06 Final line search alpha, max atom move = 1 2.59502e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44442 | 0.44442 | 0.44442 | 0.0 | 80.63 Neigh | 0.023714 | 0.023714 | 0.023714 | 0.0 | 4.30 Comm | 0.014541 | 0.014541 | 0.014541 | 0.0 | 2.64 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.05 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.13 Other | | 0.06754 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 718192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718192 -343.67451 -343.67451 2.1128893 -282.98033 90.560619 198.75837 -343.67451 0 718200 -343.6748 -343.6748 27.703734 -3.11233 49.728621 36.494911 -343.6748 0 718300 -343.67488 -343.67488 2.7383541 1.4946775 4.2050253 2.5153594 -343.67488 0 718400 -343.67488 -343.67488 0.26314352 0.84472942 0.093193952 -0.14849282 -343.67488 0 718500 -343.67488 -343.67488 0.13308701 0.2232499 0.19367056 -0.01765943 -343.67488 0 718600 -343.67488 -343.67488 0.011996062 0.012913732 0.0068068562 0.016267597 -343.67488 0 718700 -343.67488 -343.67488 0.0013807107 -0.0018589758 -0.0036861462 0.0096872541 -343.67488 0 718800 -343.67488 -343.67488 -0.0013918921 -0.0032837999 -0.00062732642 -0.00026455008 -343.67488 0 718839 -343.67488 -343.67488 0.00018003473 -0.0001229633 9.8156755e-05 0.00056491072 -343.67488 0 Loop time of 0.581931 on 1 procs for 647 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.674511651 -343.674882302 -343.674882302 Force two-norm initial, final = 0.447812 7.54758e-07 Force max component initial, final = 0.350527 6.99652e-07 Final line search alpha, max atom move = 1 6.99652e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45834 | 0.45834 | 0.45834 | 0.0 | 78.76 Neigh | 0.024898 | 0.024898 | 0.024898 | 0.0 | 4.28 Comm | 0.017762 | 0.017762 | 0.017762 | 0.0 | 3.05 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.04 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.11 Other | | 0.08006 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 718839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718839 -343.64729 -343.64729 -38.472882 -217.65227 -11.092065 113.32569 -343.64729 0 718900 -343.6474 -343.6474 1.009191 4.4249064 -5.6000881 4.2027548 -343.6474 0 719000 -343.6474 -343.6474 -0.44872255 -0.14153035 -0.64058334 -0.56405396 -343.6474 0 719100 -343.6474 -343.6474 -0.39695397 -0.24073862 -0.56465136 -0.38547194 -343.6474 0 719200 -343.6474 -343.6474 0.23238111 0.23174799 0.21001611 0.25537923 -343.6474 0 719300 -343.6474 -343.6474 0.0098280652 -0.05034014 0.05056175 0.029262585 -343.6474 0 719400 -343.6474 -343.6474 -0.035724879 -0.056284251 -0.017307106 -0.033583279 -343.6474 0 719500 -343.6474 -343.6474 -0.00027507891 -0.0023986858 0.0043925475 -0.0028190984 -343.6474 0 719600 -343.6474 -343.6474 -8.7918162e-05 0.0012681117 -0.00093645021 -0.00059541593 -343.6474 0 719700 -343.6474 -343.6474 -8.3268058e-09 8.0472665e-08 -5.8067788e-08 -4.7385295e-08 -343.6474 0 719749 -343.6474 -343.6474 4.4438744e-08 -7.4399927e-07 5.3933273e-07 3.3798276e-07 -343.6474 0 Loop time of 0.818379 on 1 procs for 910 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.647286092 -343.647400296 -343.647400296 Force two-norm initial, final = 0.306249 1.24611e-09 Force max component initial, final = 0.269606 9.21718e-10 Final line search alpha, max atom move = 1 9.21718e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65596 | 0.65596 | 0.65596 | 0.0 | 80.15 Neigh | 0.020574 | 0.020574 | 0.020574 | 0.0 | 2.51 Comm | 0.017741 | 0.017741 | 0.017741 | 0.0 | 2.17 Output | 0.012602 | 0.012602 | 0.012602 | 0.0 | 1.54 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.11 Other | | 0.1106 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 719749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719749 -343.63475 -343.63475 -23.664203 -106.95234 -33.777482 69.737215 -343.63475 0 719800 -343.63477 -343.63477 2.189428 3.8685117 -0.56902824 3.2688006 -343.63477 0 719900 -343.63477 -343.63477 -0.28432422 0.27258447 -0.81875693 -0.30680019 -343.63477 0 720000 -343.63477 -343.63477 -0.33016688 -0.051641863 -0.042822813 -0.89603596 -343.63477 0 720100 -343.63477 -343.63477 -0.12033012 -0.1895693 -0.10400311 -0.067417963 -343.63477 0 720200 -343.63477 -343.63477 0.013044232 0.015530932 0.0087629418 0.014838821 -343.63477 0 720300 -343.63477 -343.63477 0.00039055956 0.0002659945 -0.0012709966 0.0021766808 -343.63477 0 720400 -343.63477 -343.63477 -6.5162028e-07 -1.2928795e-06 -3.2503707e-06 2.5883894e-06 -343.63477 0 720500 -343.63477 -343.63477 -7.3027402e-07 -3.510859e-07 -7.0286579e-07 -1.1368704e-06 -343.63477 0 720600 -343.63477 -343.63477 7.4839877e-10 1.5476152e-08 7.0860439e-09 -2.0316999e-08 -343.63477 0 720700 -343.63477 -343.63477 -2.986467e-09 -1.8136049e-09 -4.7352858e-09 -2.4105103e-09 -343.63477 0 720761 -343.63477 -343.63477 -1.6641522e-09 -2.8154985e-09 -1.4537928e-09 -7.231654e-10 -343.63477 0 Loop time of 0.724352 on 1 procs for 1012 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.634746136 -343.634772439 -343.634772439 Force two-norm initial, final = 0.164165 4.20073e-12 Force max component initial, final = 0.132477 3.4876e-12 Final line search alpha, max atom move = 1 3.4876e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60888 | 0.60888 | 0.60888 | 0.0 | 84.06 Neigh | 0.0051856 | 0.0051856 | 0.0051856 | 0.0 | 0.72 Comm | 0.033593 | 0.033593 | 0.033593 | 0.0 | 4.64 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.04 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.13 Other | | 0.07543 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 720761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720761 -343.63803 -343.63803 33.732684 35.288055 14.888117 51.02188 -343.63803 0 720800 -343.63804 -343.63804 -2.3908105 -6.4677751 2.7450345 -3.4496907 -343.63804 0 720900 -343.63804 -343.63804 -0.0099154214 0.0033241207 -0.018539318 -0.014531067 -343.63804 0 721000 -343.63804 -343.63804 0.00061922857 0.0006097204 0.00056990631 0.00067805902 -343.63804 0 721100 -343.63804 -343.63804 4.9184473e-06 -5.4344005e-06 6.494142e-06 1.3695601e-05 -343.63804 0 721200 -343.63804 -343.63804 -1.5991487e-08 -4.9460322e-10 -2.8490405e-08 -1.8989454e-08 -343.63804 0 721300 -343.63804 -343.63804 2.9112782e-09 6.087064e-09 -3.9510641e-10 3.0418768e-09 -343.63804 0 721326 -343.63804 -343.63804 5.1477335e-09 1.0908367e-08 -2.5160206e-09 7.050854e-09 -343.63804 0 Loop time of 0.250253 on 1 procs for 565 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 = -343.63803056 -343.63804 -343.63804 Force two-norm initial, final = 0.0794321 1.78069e-11 Force max component initial, final = 0.0631968 1.35114e-11 Final line search alpha, max atom move = 1 1.35114e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20055 | 0.20055 | 0.20055 | 0.0 | 80.14 Neigh | 0.0032907 | 0.0032907 | 0.0032907 | 0.0 | 1.31 Comm | 0.01075 | 0.01075 | 0.01075 | 0.0 | 4.30 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.09 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.22 Other | | 0.0349 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 721326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721326 -343.65673 -343.65673 71.096733 161.40064 37.029364 14.860201 -343.65673 0 721400 -343.65675 -343.65675 -0.14279267 -0.04040606 0.068419764 -0.45639171 -343.65675 0 721500 -343.65675 -343.65675 -0.098516463 -0.21858198 -0.15195758 0.074990166 -343.65675 0 721600 -343.65675 -343.65675 -0.19147513 -0.26695923 0.14678983 -0.45425599 -343.65675 0 721700 -343.65675 -343.65675 0.0012031424 0.036414878 -0.004432634 -0.028372817 -343.65675 0 721763 -343.65675 -343.65675 -9.6562756e-05 -0.00044854573 0.00017400173 -1.514427e-05 -343.65675 0 Loop time of 0.191601 on 1 procs for 437 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 = -343.656729242 -343.656750796 -343.656750796 Force two-norm initial, final = 0.206431 5.09219e-06 Force max component initial, final = 0.19992 1.65143e-06 Final line search alpha, max atom move = 1 1.65143e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15256 | 0.15256 | 0.15256 | 0.0 | 79.62 Neigh | 0.0033913 | 0.0033913 | 0.0033913 | 0.0 | 1.77 Comm | 0.0083029 | 0.0083029 | 0.0083029 | 0.0 | 4.33 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.07 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.21 Other | | 0.02682 | | | 14.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 721763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721763 -343.68967 -343.68967 66.634666 256.86599 -10.62138 -46.340614 -343.68967 0 721800 -343.68978 -343.68978 -2.6711054 -4.7338873 -3.6361781 0.35674928 -343.68978 0 721900 -343.68978 -343.68978 -0.10757862 -0.18819086 -0.31286525 0.17832027 -343.68978 0 722000 -343.68978 -343.68978 0.25847893 0.79544368 0.053451655 -0.073458533 -343.68978 0 722100 -343.68978 -343.68978 0.036346228 -0.054230333 0.13716791 0.026101108 -343.68978 0 722200 -343.68978 -343.68978 -0.0031897323 -0.0028541232 0.0020936681 -0.0088087418 -343.68978 0 722300 -343.68978 -343.68978 -1.0890569e-07 1.941209e-06 -5.8793431e-06 3.6114171e-06 -343.68978 0 722400 -343.68978 -343.68978 6.0862606e-08 1.0174884e-07 4.1023225e-08 3.9815751e-08 -343.68978 0 722420 -343.68978 -343.68978 1.0654036e-07 8.3673004e-08 1.0713114e-07 1.2881693e-07 -343.68978 0 Loop time of 0.592157 on 1 procs for 657 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.689671557 -343.689779941 -343.689779941 Force two-norm initial, final = 0.325601 2.34861e-10 Force max component initial, final = 0.318188 1.59589e-10 Final line search alpha, max atom move = 1 1.59589e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48942 | 0.48942 | 0.48942 | 0.0 | 82.65 Neigh | 0.0046189 | 0.0046189 | 0.0046189 | 0.0 | 0.78 Comm | 0.01261 | 0.01261 | 0.01261 | 0.0 | 2.13 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.03 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.10 Other | | 0.0847 | | | 14.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 722420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722420 -343.73626 -343.73626 -12.692099 272.57312 -143.65972 -166.98971 -343.73626 0 722500 -343.73671 -343.73671 -1.0716649 -2.2443793 -0.29722372 -0.67339179 -343.73671 0 722600 -343.73671 -343.73671 -0.22183833 -0.36927486 1.273855 -1.5700951 -343.73671 0 722700 -343.73671 -343.73671 -0.1557949 -0.084218292 -0.12762466 -0.25554174 -343.73671 0 722800 -343.73671 -343.73671 0.0010212186 0.0084401924 0.0056558335 -0.01103237 -343.73671 0 722900 -343.73671 -343.73671 3.7965453e-05 -2.4436563e-05 0.00010561361 3.2719313e-05 -343.73671 0 723000 -343.73671 -343.73671 1.0005994e-07 1.0986237e-06 6.1401931e-07 -1.4124632e-06 -343.73671 0 723100 -343.73671 -343.73671 -6.0439885e-09 3.4402599e-08 -1.7296129e-08 -3.5238435e-08 -343.73671 0 723200 -343.73671 -343.73671 4.9962426e-09 6.156663e-09 4.979679e-09 3.8523859e-09 -343.73671 0 723234 -343.73671 -343.73671 3.4650482e-10 3.4607222e-10 4.9305771e-10 2.0038451e-10 -343.73671 0 Loop time of 0.496715 on 1 procs for 814 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.736261149 -343.73671408 -343.73671408 Force two-norm initial, final = 0.441202 1.34194e-12 Force max component initial, final = 0.337663 6.10907e-13 Final line search alpha, max atom move = 1 6.10907e-13 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42099 | 0.42099 | 0.42099 | 0.0 | 84.75 Neigh | 0.0095878 | 0.0095878 | 0.0095878 | 0.0 | 1.93 Comm | 0.015995 | 0.015995 | 0.015995 | 0.0 | 3.22 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.06 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.15 Other | | 0.04909 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 723234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723234 -343.79284 -343.79284 -145.97507 196.90114 -312.76676 -322.0596 -343.79284 0 723300 -343.794 -343.794 -10.144204 -3.2080657 -5.0259802 -22.198565 -343.794 0 723400 -343.79401 -343.79401 -0.036677751 0.10843125 -0.026098709 -0.19236579 -343.79401 0 723500 -343.79401 -343.79401 -0.48364837 -0.505857 -0.69525617 -0.24983193 -343.79401 0 723600 -343.79401 -343.79401 0.41996821 0.11164463 0.21933964 0.92892035 -343.79401 0 723700 -343.79401 -343.79401 -0.067679598 0.075444308 -0.014158145 -0.26432496 -343.79401 0 723800 -343.79401 -343.79401 -0.039919243 -0.13420897 -0.097173463 0.11162471 -343.79401 0 723900 -343.79401 -343.79401 0.24230179 0.26873535 0.33664346 0.12152658 -343.79401 0 724000 -343.79401 -343.79401 0.0038175746 0.0036579868 0.0036570376 0.0041376994 -343.79401 0 724100 -343.79401 -343.79401 0.00012266315 1.2315789e-05 6.2169971e-05 0.00029350368 -343.79401 0 724157 -343.79401 -343.79401 1.5106315e-05 1.318599e-05 1.6516537e-05 1.5616419e-05 -343.79401 0 Loop time of 0.438255 on 1 procs for 923 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 = -343.792839011 -343.794014613 -343.794014613 Force two-norm initial, final = 0.621159 3.25969e-08 Force max component initial, final = 0.39896 2.04637e-08 Final line search alpha, max atom move = 1 2.04637e-08 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33962 | 0.33962 | 0.33962 | 0.0 | 77.49 Neigh | 0.018223 | 0.018223 | 0.018223 | 0.0 | 4.16 Comm | 0.019216 | 0.019216 | 0.019216 | 0.0 | 4.38 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.09 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.21 Other | | 0.05986 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 724157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724157 -343.85097 -343.85097 -286.86287 64.101012 -460.54479 -464.14482 -343.85097 0 724200 -343.85299 -343.85299 -56.04498 -65.235994 -68.642117 -34.256828 -343.85299 0 724300 -343.85304 -343.85304 1.8345507 1.948828 1.9747528 1.5800712 -343.85304 0 724400 -343.85304 -343.85304 1.0641275 0.43198806 0.76287389 1.9975205 -343.85304 0 724470 -343.85304 -343.85304 0.046729387 0.017363589 0.056630454 0.066194118 -343.85304 0 Loop time of 0.291547 on 1 procs for 313 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.850966813 -343.853040092 -343.853040092 Force two-norm initial, final = 0.832527 0.00011944 Force max component initial, final = 0.574901 8.1981e-05 Final line search alpha, max atom move = 1 8.1981e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22711 | 0.22711 | 0.22711 | 0.0 | 77.90 Neigh | 0.017071 | 0.017071 | 0.017071 | 0.0 | 5.86 Comm | 0.0076034 | 0.0076034 | 0.0076034 | 0.0 | 2.61 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.04 Modify | 0.015968 | 0.015968 | 0.015968 | 0.0 | 5.48 Other | | 0.02368 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 724470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724470 -343.90174 -343.90174 -347.85562 -9.5994092 -513.99907 -519.96839 -343.90174 0 724500 -343.90411 -343.90411 18.02663 -42.065221 87.380368 8.7647427 -343.90411 0 724600 -343.90422 -343.90422 9.4238988 8.5445405 10.190563 9.5365927 -343.90422 0 724700 -343.90422 -343.90422 0.027262854 1.4822141 -0.90041233 -0.50001317 -343.90422 0 724800 -343.90422 -343.90422 0.11780997 0.030377447 0.13636235 0.1866901 -343.90422 0 724887 -343.90422 -343.90422 -0.028004992 0.0027269924 -0.038924296 -0.047817673 -343.90422 0 Loop time of 0.201577 on 1 procs for 417 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.901744747 -343.9042227 -343.9042227 Force two-norm initial, final = 0.925609 8.39358e-05 Force max component initial, final = 0.643898 5.92058e-05 Final line search alpha, max atom move = 1 5.92058e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14016 | 0.14016 | 0.14016 | 0.0 | 69.53 Neigh | 0.029848 | 0.029848 | 0.029848 | 0.0 | 14.81 Comm | 0.0083923 | 0.0083923 | 0.0083923 | 0.0 | 4.16 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.08 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.17 Other | | 0.02269 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 724887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724887 -343.93872 -343.93872 -325.26827 14.308746 -501.19592 -488.91764 -343.93872 0 724900 -343.94076 -343.94076 -50.442201 -89.724057 26.969968 -88.572514 -343.94076 0 725000 -343.94093 -343.94093 -0.28357344 -7.0729589 5.7849741 0.4372645 -343.94093 0 725100 -343.94093 -343.94093 0.38437586 0.25423794 1.4520993 -0.55320961 -343.94093 0 725200 -343.94093 -343.94093 -0.0033280269 0.045198981 -0.2545686 0.19938554 -343.94093 0 725300 -343.94093 -343.94093 -0.078554277 -0.10911669 -0.1154075 -0.011138638 -343.94093 0 725400 -343.94093 -343.94093 -0.016783724 0.0024745126 -0.055734447 0.0029087634 -343.94093 0 725500 -343.94093 -343.94093 -0.018025046 -0.03622595 -0.016867726 -0.00098146246 -343.94093 0 725600 -343.94093 -343.94093 0.0098505413 0.014067521 0.029162198 -0.013678095 -343.94093 0 725700 -343.94093 -343.94093 0.0039425391 0.021676515 0.00020616851 -0.010055066 -343.94093 0 725800 -343.94093 -343.94093 0.0026722183 0.0035872477 0.00070229968 0.0037271075 -343.94093 0 725880 -343.94093 -343.94093 3.5076453e-05 0.00025505857 -7.0165201e-05 -7.9664007e-05 -343.94093 0 Loop time of 0.539062 on 1 procs for 993 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.938719077 -343.940931397 -343.940931397 Force two-norm initial, final = 0.885133 3.59328e-07 Force max component initial, final = 0.620484 3.15604e-07 Final line search alpha, max atom move = 1 3.15604e-07 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42592 | 0.42592 | 0.42592 | 0.0 | 79.01 Neigh | 0.019414 | 0.019414 | 0.019414 | 0.0 | 3.60 Comm | 0.021128 | 0.021128 | 0.021128 | 0.0 | 3.92 Output | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.09 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.19 Other | | 0.07108 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 725880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725880 -343.95678 -343.95678 -228.66212 150.50163 -459.33205 -377.15594 -343.95678 0 725900 -343.95811 -343.95811 10.315237 26.833787 -2.0249262 6.1368495 -343.95811 0 726000 -343.95822 -343.95822 13.859338 9.5418233 13.738047 18.298144 -343.95822 0 726100 -343.95823 -343.95823 -0.066606772 -0.23540498 -0.17864975 0.21423442 -343.95823 0 726200 -343.95824 -343.95824 0.061328925 0.086137857 0.079650924 0.018197993 -343.95824 0 726300 -343.95824 -343.95824 -0.00046660923 0.0053356753 -0.0015868862 -0.0051486168 -343.95824 0 726391 -343.95824 -343.95824 1.5923464e-05 -0.00023032525 0.00067671399 -0.00039861834 -343.95824 0 Loop time of 0.261688 on 1 procs for 511 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.956780532 -343.9582363 -343.9582363 Force two-norm initial, final = 0.771196 1.05275e-06 Force max component initial, final = 0.568513 8.37772e-07 Final line search alpha, max atom move = 1 8.37772e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19432 | 0.19432 | 0.19432 | 0.0 | 74.26 Neigh | 0.021326 | 0.021326 | 0.021326 | 0.0 | 8.15 Comm | 0.01285 | 0.01285 | 0.01285 | 0.0 | 4.91 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.06 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.24 Other | | 0.03242 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726391 -343.9504 -343.9504 -38.609406 403.15726 -393.1966 -125.78888 -343.9504 0 726400 -343.951 -343.951 38.897113 31.610857 62.478035 22.602446 -343.951 0 726500 -343.95107 -343.95107 -1.4511712 -2.6292566 -0.42534795 -1.2989091 -343.95107 0 726600 -343.95108 -343.95108 -0.96084029 -1.0506662 -0.48316124 -1.3486934 -343.95108 0 726700 -343.95108 -343.95108 0.038575406 -0.13034208 -0.089033558 0.33510186 -343.95108 0 726800 -343.95108 -343.95108 -0.0012350835 -0.013216132 -0.036545885 0.046056766 -343.95108 0 726842 -343.95108 -343.95108 0.031546474 0.003479585 0.061033123 0.030126715 -343.95108 0 Loop time of 0.434244 on 1 procs for 451 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.95039743 -343.951080149 -343.951080149 Force two-norm initial, final = 0.718334 8.57711e-05 Force max component initial, final = 0.498897 7.55616e-05 Final line search alpha, max atom move = 1 7.55616e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32023 | 0.32023 | 0.32023 | 0.0 | 73.74 Neigh | 0.030028 | 0.030028 | 0.030028 | 0.0 | 6.91 Comm | 0.02568 | 0.02568 | 0.02568 | 0.0 | 5.91 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.04 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.09 Other | | 0.05775 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 726842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726842 -343.91311 -343.91311 230.79514 698.77636 -303.73833 297.34739 -343.91311 0 726900 -343.91513 -343.91513 -19.512758 -23.735496 -16.377856 -18.424922 -343.91513 0 727000 -343.91515 -343.91515 0.21942062 -0.7708169 -0.29400765 1.7230864 -343.91515 0 727100 -343.91518 -343.91518 -0.75616199 1.2428584 -2.7109919 -0.80035248 -343.91518 0 727200 -343.91518 -343.91518 0.74334062 -0.50370174 1.9451988 0.78852478 -343.91518 0 727300 -343.91518 -343.91518 0.033373151 0.048636204 0.032489673 0.018993576 -343.91518 0 727344 -343.91518 -343.91518 -0.0054947421 0.01880195 -0.012314878 -0.022971298 -343.91518 0 Loop time of 0.506645 on 1 procs for 502 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.913109038 -343.915176965 -343.915176965 Force two-norm initial, final = 1.02537 3.98725e-05 Force max component initial, final = 0.864692 2.84295e-05 Final line search alpha, max atom move = 1 2.84295e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40286 | 0.40286 | 0.40286 | 0.0 | 79.52 Neigh | 0.056891 | 0.056891 | 0.056891 | 0.0 | 11.23 Comm | 0.011201 | 0.011201 | 0.011201 | 0.0 | 2.21 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.11 Other | | 0.03504 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 727344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727344 -343.84722 -343.84722 407.96275 790.93533 -229.59089 662.54382 -343.84722 0 727400 -343.85168 -343.85168 -3.7909508 -3.0020028 -2.2943748 -6.0764747 -343.85168 0 727500 -343.85176 -343.85176 -1.3666891 2.6077151 -5.5008969 -1.2068855 -343.85176 0 727600 -343.85177 -343.85177 0.065312867 0.024718772 0.091019054 0.080200774 -343.85177 0 727700 -343.85177 -343.85177 0.2202904 0.077399249 0.20136036 0.38211159 -343.85177 0 727800 -343.85177 -343.85177 -0.023046467 -0.032518869 -0.013768049 -0.022852484 -343.85177 0 727900 -343.85177 -343.85177 -0.028538557 -0.056361772 -0.020787611 -0.0084662871 -343.85177 0 728000 -343.85177 -343.85177 -0.00030941492 -0.00084231886 4.2798468e-05 -0.00012872437 -343.85177 0 728100 -343.85177 -343.85177 -4.4984807e-07 -2.6882985e-06 -1.4247174e-05 1.5585928e-05 -343.85177 0 728200 -343.85177 -343.85177 2.5291844e-08 2.1186738e-09 9.1472748e-08 -1.7715889e-08 -343.85177 0 728228 -343.85177 -343.85177 -7.3005486e-09 -5.8719572e-09 -9.2820465e-09 -6.747642e-09 -343.85177 0 Loop time of 0.84279 on 1 procs for 884 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.847217834 -343.85176749 -343.85176749 Force two-norm initial, final = 1.33338 1.67564e-11 Force max component initial, final = 0.978902 1.14974e-11 Final line search alpha, max atom move = 1 1.14974e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63289 | 0.63289 | 0.63289 | 0.0 | 75.09 Neigh | 0.054897 | 0.054897 | 0.054897 | 0.0 | 6.51 Comm | 0.022592 | 0.022592 | 0.022592 | 0.0 | 2.68 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.03 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.12 Other | | 0.1312 | | | 15.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728228 -343.76453 -343.76453 402.62847 597.14243 -185.10373 795.8467 -343.76453 0 728300 -343.77032 -343.77032 8.0584914 17.964262 0.082960781 6.1282515 -343.77032 0 728400 -343.77039 -343.77039 -0.063852879 -2.506165 0.43433838 1.880268 -343.77039 0 728500 -343.7704 -343.7704 -0.082136649 -0.46434964 -0.5511735 0.76911319 -343.7704 0 728600 -343.7704 -343.7704 0.86977684 0.67437543 0.80058038 1.1343747 -343.7704 0 728700 -343.7704 -343.7704 0.0040786697 0.0034335307 0.0041632578 0.0046392206 -343.7704 0 728800 -343.7704 -343.7704 6.3674782e-06 8.6402562e-06 3.0483165e-06 7.413862e-06 -343.7704 0 728900 -343.7704 -343.7704 3.9920796e-08 -5.7362198e-08 -2.3173799e-07 4.0886257e-07 -343.7704 0 729000 -343.7704 -343.7704 -2.5397745e-08 6.5137108e-09 -4.4493673e-08 -3.8213274e-08 -343.7704 0 729003 -343.7704 -343.7704 -1.644135e-09 -2.4174241e-09 4.0773559e-09 -6.5923367e-09 -343.7704 0 Loop time of 0.735519 on 1 procs for 775 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.764529358 -343.770399224 -343.770399224 Force two-norm initial, final = 1.28862 1.35677e-11 Force max component initial, final = 0.985291 8.16225e-12 Final line search alpha, max atom move = 1 8.16225e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55433 | 0.55433 | 0.55433 | 0.0 | 75.37 Neigh | 0.073467 | 0.073467 | 0.073467 | 0.0 | 9.99 Comm | 0.028862 | 0.028862 | 0.028862 | 0.0 | 3.92 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.03 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.11 Other | | 0.07784 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 729003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729003 -343.67232 -343.67232 256.11666 141.32484 -138.07739 765.10252 -343.67232 0 729100 -343.67732 -343.67732 -28.846966 -2.1948107 -44.604822 -39.741264 -343.67732 0 729200 -343.67737 -343.67737 -0.61452709 -0.64786988 -0.51994817 -0.67576321 -343.67737 0 729300 -343.67737 -343.67737 0.44363258 0.408895 0.2289514 0.69305133 -343.67737 0 729400 -343.67738 -343.67738 -0.092825497 0.02265091 -0.17053424 -0.13059316 -343.67738 0 729500 -343.67738 -343.67738 0.085422595 0.33725029 0.12931264 -0.21029515 -343.67738 0 729600 -343.67738 -343.67738 -0.05427086 -0.02566068 -0.070460529 -0.066691372 -343.67738 0 729700 -343.67738 -343.67738 -0.0034988853 0.013283061 -0.015378083 -0.0084016344 -343.67738 0 729800 -343.67738 -343.67738 -0.00016412836 4.70529e-05 -0.00020641042 -0.00033302755 -343.67738 0 729852 -343.67738 -343.67738 -7.2675298e-05 0.00010042794 -0.0003978654 7.941157e-05 -343.67738 0 Loop time of 0.711171 on 1 procs for 849 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.672315993 -343.677375085 -343.677375085 Force two-norm initial, final = 1.01967 5.5024e-07 Force max component initial, final = 0.947538 4.92907e-07 Final line search alpha, max atom move = 1 4.92907e-07 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57877 | 0.57877 | 0.57877 | 0.0 | 81.38 Neigh | 0.03489 | 0.03489 | 0.03489 | 0.0 | 4.91 Comm | 0.028442 | 0.028442 | 0.028442 | 0.0 | 4.00 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.05 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.13 Other | | 0.0678 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729852 -343.56327 -343.56327 43.124901 -433.11523 -105.94964 668.43957 -343.56327 0 729900 -343.56697 -343.56697 -15.509778 -9.4218851 -4.7547401 -32.35271 -343.56697 0 730000 -343.56707 -343.56707 -0.59428077 -0.67292296 2.592046 -3.7019654 -343.56707 0 730100 -343.56707 -343.56707 -1.1620512 -2.1549228 0.12236582 -1.4535965 -343.56707 0 730200 -343.56707 -343.56707 -0.18274385 -0.13084097 -0.062512623 -0.35487796 -343.56707 0 730300 -343.56707 -343.56707 -0.21758063 -0.29084214 -0.24642365 -0.11547609 -343.56707 0 730400 -343.56707 -343.56707 -0.023078002 -0.11243128 0.047186226 -0.0039889504 -343.56707 0 730500 -343.56707 -343.56707 -0.017859401 -0.0061128109 -0.015863322 -0.031602071 -343.56707 0 730532 -343.56707 -343.56707 -0.015418042 -0.0069127405 -0.021478171 -0.017863213 -343.56707 0 Loop time of 0.335419 on 1 procs for 680 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.563267314 -343.567070316 -343.567070316 Force two-norm initial, final = 1.02515 4.18239e-05 Force max component initial, final = 0.827983 2.66021e-05 Final line search alpha, max atom move = 1 2.66021e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25157 | 0.25157 | 0.25157 | 0.0 | 75.00 Neigh | 0.025403 | 0.025403 | 0.025403 | 0.0 | 7.57 Comm | 0.015442 | 0.015442 | 0.015442 | 0.0 | 4.60 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.07 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.21 Other | | 0.04205 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 730532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730532 -343.43564 -343.43564 -81.088649 -777.12248 -104.55723 638.41377 -343.43564 0 730600 -343.43915 -343.43915 26.265975 23.076836 64.899576 -9.1784876 -343.43915 0 730700 -343.43924 -343.43924 0.23491177 -3.3100178 -1.2558641 5.2706172 -343.43924 0 730800 -343.43925 -343.43925 -1.122569 -1.4005988 -0.2200084 -1.7470999 -343.43925 0 730900 -343.43925 -343.43925 -0.0014866195 0.052449306 0.055054736 -0.1119639 -343.43925 0 731000 -343.43925 -343.43925 -6.2540761e-06 0.0001834286 -0.0014556595 0.0012534686 -343.43925 0 731100 -343.43925 -343.43925 0.00090553878 0.0028451695 0.0018606561 -0.0019892092 -343.43925 0 731200 -343.43925 -343.43925 9.7466229e-05 0.00010394125 8.6702382e-05 0.00010175506 -343.43925 0 731300 -343.43925 -343.43925 1.1214837e-06 7.8507678e-07 1.377628e-06 1.2017464e-06 -343.43925 0 731324 -343.43925 -343.43925 2.513439e-10 1.7222936e-08 -4.2648937e-09 -1.2204011e-08 -343.43925 0 Loop time of 0.466884 on 1 procs for 792 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.435641891 -343.439248891 -343.439248891 Force two-norm initial, final = 1.27283 5.07708e-11 Force max component initial, final = 0.962604 2.13484e-11 Final line search alpha, max atom move = 1 2.13484e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36536 | 0.36536 | 0.36536 | 0.0 | 78.26 Neigh | 0.027787 | 0.027787 | 0.027787 | 0.0 | 5.95 Comm | 0.017556 | 0.017556 | 0.017556 | 0.0 | 3.76 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.05 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.16 Other | | 0.05518 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 731324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731324 -343.30436 -343.30436 -54.512843 -760.60557 -104.10167 701.16872 -343.30436 0 731400 -343.30836 -343.30836 -44.81996 -70.79174 -44.380513 -19.287629 -343.30836 0 731500 -343.30839 -343.30839 -0.86727974 -1.3263563 2.1559591 -3.431442 -343.30839 0 731600 -343.30839 -343.30839 0.0014420619 -0.21175285 0.30877478 -0.092695742 -343.30839 0 731700 -343.30839 -343.30839 0.043841231 -0.44985573 0.10241997 0.47895945 -343.30839 0 731800 -343.30839 -343.30839 -0.0037629747 0.010009011 -0.01954387 -0.0017540652 -343.30839 0 731900 -343.30839 -343.30839 -0.00031446454 0.00014442145 -0.00068945793 -0.00039835714 -343.30839 0 732000 -343.30839 -343.30839 -2.2336823e-07 -5.9427996e-06 5.3035253e-06 -3.0830337e-08 -343.30839 0 732100 -343.30839 -343.30839 7.8717816e-10 -1.0899465e-09 8.661329e-09 -5.209848e-09 -343.30839 0 732161 -343.30839 -343.30839 -2.3518252e-09 1.5063693e-08 -5.6612749e-09 -1.6457894e-08 -343.30839 0 Loop time of 1.13485 on 1 procs for 837 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.304361501 -343.308394333 -343.308394333 Force two-norm initial, final = 1.30998 3.03159e-11 Force max component initial, final = 0.942069 2.03737e-11 Final line search alpha, max atom move = 1 2.03737e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76173 | 0.76173 | 0.76173 | 0.0 | 67.12 Neigh | 0.13229 | 0.13229 | 0.13229 | 0.0 | 11.66 Comm | 0.086922 | 0.086922 | 0.086922 | 0.0 | 7.66 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.08 Other | | 0.1527 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 732161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732161 -343.28449 -343.28449 7.6758805 -49.909267 -77.615977 150.55289 -343.28449 0 732200 -343.28465 -343.28465 -3.5126592 5.1898038 -18.565902 2.8381204 -343.28465 0 732300 -343.28466 -343.28466 -0.33203802 -0.24764836 -0.54285422 -0.20561147 -343.28466 0 732400 -343.28466 -343.28466 -0.039663853 -0.016497089 -0.092472936 -0.010021535 -343.28466 0 732500 -343.28466 -343.28466 -0.023018444 -0.027140905 -0.0064947925 -0.035419634 -343.28466 0 732550 -343.28466 -343.28466 0.04199299 0.017408339 0.10240439 0.0061662381 -343.28466 0 Loop time of 0.203657 on 1 procs for 389 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.284489639 -343.284659774 -343.284659774 Force two-norm initial, final = 0.224221 0.000131411 Force max component initial, final = 0.186466 0.00012684 Final line search alpha, max atom move = 1 0.00012684 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15929 | 0.15929 | 0.15929 | 0.0 | 78.22 Neigh | 0.011193 | 0.011193 | 0.011193 | 0.0 | 5.50 Comm | 0.0082688 | 0.0082688 | 0.0082688 | 0.0 | 4.06 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.05 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.17 Other | | 0.02445 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 732550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732550 -343.15756 -343.15756 46.839401 -583.86904 -76.499172 800.88641 -343.15756 0 732600 -343.1621 -343.1621 -6.3077921 -11.30242 -3.4484202 -4.1725358 -343.1621 0 732700 -343.16226 -343.16226 -15.762532 -20.309237 -7.7524756 -19.225884 -343.16226 0 732800 -343.16227 -343.16227 0.33963747 0.19140836 0.22152915 0.60597489 -343.16227 0 732900 -343.16227 -343.16227 0.12909503 0.40134237 -0.25196475 0.23790747 -343.16227 0 733000 -343.16227 -343.16227 -0.021488045 -0.024301469 -0.0068548461 -0.033307819 -343.16227 0 733100 -343.16227 -343.16227 -0.00066074389 -0.0030586913 -0.00072493192 0.0018013915 -343.16227 0 733200 -343.16227 -343.16227 -0.0017039524 -0.00012745374 -0.0042555444 -0.00072885922 -343.16227 0 733300 -343.16227 -343.16227 -1.2686182e-05 -2.931181e-05 -3.657542e-05 2.7828684e-05 -343.16227 0 733349 -343.16227 -343.16227 4.6936241e-06 2.7983027e-06 6.549132e-06 4.7334376e-06 -343.16227 0 Loop time of 0.557282 on 1 procs for 799 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.157561153 -343.16226923 -343.16226923 Force two-norm initial, final = 1.2599 1.12638e-08 Force max component initial, final = 0.991949 8.11103e-09 Final line search alpha, max atom move = 1 8.11103e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43106 | 0.43106 | 0.43106 | 0.0 | 77.35 Neigh | 0.029293 | 0.029293 | 0.029293 | 0.0 | 5.26 Comm | 0.030987 | 0.030987 | 0.030987 | 0.0 | 5.56 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.04 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.14 Other | | 0.06496 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 733349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733349 -343.05357 -343.05357 127.82721 -390.91755 -44.715611 819.11478 -343.05357 0 733400 -343.05806 -343.05806 -27.630931 -20.914034 -18.005705 -43.973055 -343.05806 0 733500 -343.05821 -343.05821 -0.21632305 -0.56060397 -0.40896595 0.32060076 -343.05821 0 733600 -343.05821 -343.05821 1.1017347 0.90219216 1.6253612 0.77765075 -343.05821 0 733700 -343.05821 -343.05821 0.12191009 0.088458389 0.17613997 0.1011319 -343.05821 0 733800 -343.05821 -343.05821 0.11840429 0.29637981 0.10885992 -0.050026851 -343.05821 0 733900 -343.05821 -343.05821 0.0014701031 0.0024136866 -0.00084825756 0.0028448803 -343.05821 0 734000 -343.05821 -343.05821 0.00092173247 0.0019245257 -0.0014916828 0.0023323544 -343.05821 0 734100 -343.05821 -343.05821 -3.4932071e-06 0.00020182135 0.00053514079 -0.00074744176 -343.05821 0 734200 -343.05821 -343.05821 6.6835769e-07 6.5158665e-07 5.8170046e-07 7.7178597e-07 -343.05821 0 734300 -343.05821 -343.05821 -2.8605941e-09 -3.3436193e-09 1.6314253e-10 -5.4013055e-09 -343.05821 0 734317 -343.05821 -343.05821 2.7977013e-09 1.0607688e-09 2.9897851e-09 4.34255e-09 -343.05821 0 Loop time of 0.537448 on 1 procs for 968 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 = -343.053568442 -343.058213176 -343.058213176 Force two-norm initial, final = 1.15737 1.18917e-11 Force max component initial, final = 1.01461 5.37756e-12 Final line search alpha, max atom move = 1 5.37756e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42358 | 0.42358 | 0.42358 | 0.0 | 78.81 Neigh | 0.028803 | 0.028803 | 0.028803 | 0.0 | 5.36 Comm | 0.020791 | 0.020791 | 0.020791 | 0.0 | 3.87 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.06 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.17 Other | | 0.06303 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734317 -342.97046 -342.97046 166.7676 -257.64981 -18.565718 776.51833 -342.97046 0 734400 -342.97447 -342.97447 31.65854 -28.891286 107.49323 16.373678 -342.97447 0 734500 -342.97453 -342.97453 1.8614333 2.9422421 1.8918209 0.75023678 -342.97453 0 734600 -342.97454 -342.97454 1.480559 0.78549792 2.4537002 1.2024788 -342.97454 0 734700 -342.97454 -342.97454 0.047216746 -0.11463603 0.30789596 -0.051609697 -342.97454 0 734750 -342.97454 -342.97454 0.00082503734 -0.012912592 0.006439202 0.008948502 -342.97454 0 Loop time of 0.275436 on 1 procs for 433 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.970463701 -342.974535696 -342.974535696 Force two-norm initial, final = 1.04492 2.30719e-05 Force max component initial, final = 0.96201 1.60042e-05 Final line search alpha, max atom move = 1 1.60042e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1927 | 0.1927 | 0.1927 | 0.0 | 69.96 Neigh | 0.037861 | 0.037861 | 0.037861 | 0.0 | 13.75 Comm | 0.013253 | 0.013253 | 0.013253 | 0.0 | 4.81 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.06 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.16 Other | | 0.03102 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734750 -342.90798 -342.90798 181.16098 -145.44072 -0.53598049 689.45966 -342.90798 0 734800 -342.91106 -342.91106 -62.970987 -78.277017 -44.293561 -66.342383 -342.91106 0 734900 -342.91115 -342.91115 -2.6614692 -3.0159381 -3.5454487 -1.4230206 -342.91115 0 735000 -342.91116 -342.91116 -0.085565964 0.22504185 -1.4988425 1.0171028 -342.91116 0 735100 -342.91116 -342.91116 0.029909972 0.018705151 0.052850541 0.018174224 -342.91116 0 735172 -342.91116 -342.91116 -0.0024864735 -0.0013541844 -0.0034620126 -0.0026432236 -342.91116 0 Loop time of 0.304363 on 1 procs for 422 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.907981134 -342.911162043 -342.911162043 Force two-norm initial, final = 0.901292 5.69423e-06 Force max component initial, final = 0.854331 4.29062e-06 Final line search alpha, max atom move = 1 4.29062e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24028 | 0.24028 | 0.24028 | 0.0 | 78.95 Neigh | 0.024966 | 0.024966 | 0.024966 | 0.0 | 8.20 Comm | 0.010979 | 0.010979 | 0.010979 | 0.0 | 3.61 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.05 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.15 Other | | 0.02753 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 735172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735172 -342.86418 -342.86418 160.57041 -74.650166 6.5489596 549.81245 -342.86418 0 735200 -342.86602 -342.86602 29.946094 -3.1414546 56.463669 36.516067 -342.86602 0 735300 -342.8662 -342.8662 -1.6199979 1.0503299 -2.6899053 -3.2204184 -342.8662 0 735400 -342.8662 -342.8662 -0.26252326 0.31413975 -0.2081097 -0.89359984 -342.8662 0 735500 -342.8662 -342.8662 0.04351887 0.041046405 0.049831626 0.039678579 -342.8662 0 735600 -342.8662 -342.8662 -0.008678276 -0.013326308 -0.008685989 -0.0040225313 -342.8662 0 735646 -342.8662 -342.8662 -0.00068360115 7.2100382e-05 4.3830758e-05 -0.0021667346 -342.8662 0 Loop time of 0.594525 on 1 procs for 474 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.864176547 -342.86620387 -342.86620387 Force two-norm initial, final = 0.710478 3.10711e-06 Force max component initial, final = 0.681435 2.68531e-06 Final line search alpha, max atom move = 1 2.68531e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43317 | 0.43317 | 0.43317 | 0.0 | 72.86 Neigh | 0.061048 | 0.061048 | 0.061048 | 0.0 | 10.27 Comm | 0.015579 | 0.015579 | 0.015579 | 0.0 | 2.62 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.04 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.09 Other | | 0.08395 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735646 -342.83606 -342.83606 118.91783 -36.268485 7.6340117 385.38795 -342.83606 0 735700 -342.83703 -342.83703 7.4283111 20.428522 6.904593 -5.0481814 -342.83703 0 735800 -342.83708 -342.83708 -0.93452998 -0.96326258 -1.1727874 -0.66753996 -342.83708 0 735900 -342.83708 -342.83708 0.30928297 0.2481714 0.32542468 0.35425282 -342.83708 0 736000 -342.83708 -342.83708 0.092424905 0.11215241 0.087480563 0.077641746 -342.83708 0 736100 -342.83708 -342.83708 -0.00017269462 -0.0043093946 0.034875221 -0.03108391 -342.83708 0 736200 -342.83708 -342.83708 0.00058445249 0.0064948613 0.00054160572 -0.0052831095 -342.83708 0 736300 -342.83708 -342.83708 -0.011442788 -0.019401316 -0.011557084 -0.0033699639 -342.83708 0 736400 -342.83708 -342.83708 -3.0185838e-05 7.5153041e-05 0.00014254796 -0.00030825852 -342.83708 0 736500 -342.83708 -342.83708 -1.8311971e-08 -2.4000321e-07 -3.2072355e-07 5.0579085e-07 -342.83708 0 736600 -342.83708 -342.83708 8.5323202e-09 -2.6008756e-08 8.1086025e-09 4.3497114e-08 -342.83708 0 736700 -342.83708 -342.83708 -1.1962971e-12 3.4168154e-10 1.2279984e-10 -4.6807028e-10 -342.83708 0 736723 -342.83708 -342.83708 -3.1937304e-09 -3.8775274e-09 -5.6442384e-09 -5.9425507e-11 -342.83708 0 Loop time of 0.626219 on 1 procs for 1077 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.836064039 -342.837084776 -342.837084776 Force two-norm initial, final = 0.496201 8.57607e-12 Force max component initial, final = 0.477736 6.99759e-12 Final line search alpha, max atom move = 1 6.99759e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46403 | 0.46403 | 0.46403 | 0.0 | 74.10 Neigh | 0.042724 | 0.042724 | 0.042724 | 0.0 | 6.82 Comm | 0.024188 | 0.024188 | 0.024188 | 0.0 | 3.86 Output | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.07 Modify | 0.0012813 | 0.0012813 | 0.0012813 | 0.0 | 0.20 Other | | 0.09355 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 736723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736723 -342.82141 -342.82141 71.542718 -11.172717 6.95609 218.84478 -342.82141 0 736800 -342.82176 -342.82176 2.5877638 4.5837058 -0.68811554 3.8677013 -342.82176 0 736900 -342.82177 -342.82177 -0.038808044 0.18819263 -0.36121003 0.056593274 -342.82177 0 737000 -342.82177 -342.82177 -0.003957479 0.0025972703 3.529895e-05 -0.014505006 -342.82177 0 737100 -342.82177 -342.82177 0.0024985536 -0.011602787 0.017374975 0.0017234722 -342.82177 0 737200 -342.82177 -342.82177 6.003883e-05 5.0059011e-05 6.5734942e-05 6.4322536e-05 -342.82177 0 737300 -342.82177 -342.82177 1.3637522e-06 2.8834843e-06 2.1406418e-06 -9.3286936e-07 -342.82177 0 737400 -342.82177 -342.82177 -5.6124326e-10 1.576358e-09 9.3405098e-10 -4.1941387e-09 -342.82177 0 737405 -342.82177 -342.82177 9.694856e-10 2.782398e-09 -3.2036865e-09 3.3297453e-09 -342.82177 0 Loop time of 0.531424 on 1 procs for 682 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.821406969 -342.821771493 -342.821771493 Force two-norm initial, final = 0.281968 1.19665e-11 Force max component initial, final = 0.271322 4.12816e-12 Final line search alpha, max atom move = 1 4.12816e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40477 | 0.40477 | 0.40477 | 0.0 | 76.17 Neigh | 0.021443 | 0.021443 | 0.021443 | 0.0 | 4.04 Comm | 0.025152 | 0.025152 | 0.025152 | 0.0 | 4.73 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.05 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.14 Other | | 0.07907 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 737405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737405 -342.81864 -342.81864 15.302302 -1.4233858 1.6782873 45.652004 -342.81864 0 737500 -342.81871 -342.81871 1.5178025 1.1699156 1.4071121 1.9763799 -342.81871 0 737600 -342.81871 -342.81871 0.23757068 -0.23251832 -2.4468094 3.3920398 -342.81871 0 737700 -342.81871 -342.81871 0.096116828 0.42347587 0.014233021 -0.14935841 -342.81871 0 737800 -342.81871 -342.81871 -0.007589621 -0.017938341 -0.0015726516 -0.0032578701 -342.81871 0 737900 -342.81871 -342.81871 0.0054221917 0.0058500364 0.0095842149 0.0008323239 -342.81871 0 738000 -342.81871 -342.81871 0.00010643923 0.00063410866 -0.00011360349 -0.0002011875 -342.81871 0 738100 -342.81871 -342.81871 -1.0762784e-05 -1.0677768e-05 0.00011552345 -0.00013713403 -342.81871 0 738190 -342.81871 -342.81871 -5.3677378e-09 -8.385501e-09 -1.6933245e-08 9.2155332e-09 -342.81871 0 Loop time of 0.647483 on 1 procs for 785 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.818635494 -342.818714803 -342.818714803 Force two-norm initial, final = 0.06651 5.57377e-11 Force max component initial, final = 0.0566036 2.09957e-11 Final line search alpha, max atom move = 1 2.09957e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45858 | 0.45858 | 0.45858 | 0.0 | 70.82 Neigh | 0.015485 | 0.015485 | 0.015485 | 0.0 | 2.39 Comm | 0.034702 | 0.034702 | 0.034702 | 0.0 | 5.36 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.04 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.14 Other | | 0.1376 | | | 21.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 738190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738190 -342.82736 -342.82736 -41.723936 4.8359735 -4.2891731 -125.71861 -342.82736 0 738200 -342.82748 -342.82748 24.601179 24.521091 29.169501 20.112946 -342.82748 0 738300 -342.82752 -342.82752 0.33733901 0.70338785 -0.3636645 0.67229367 -342.82752 0 738400 -342.82752 -342.82752 -0.5344809 -1.6479896 -0.22217727 0.26672414 -342.82752 0 738500 -342.82752 -342.82752 -0.095683138 -0.021493205 -0.21356034 -0.051995865 -342.82752 0 738600 -342.82752 -342.82752 -0.005315843 0.021359415 -0.0010985761 -0.036208368 -342.82752 0 738700 -342.82752 -342.82752 -0.0032350873 -0.0053434299 -0.0016523764 -0.0027094556 -342.82752 0 738800 -342.82752 -342.82752 -0.0019047032 -0.0041991164 0.00043023623 -0.0019452295 -342.82752 0 738900 -342.82752 -342.82752 -1.997308e-06 2.1636521e-05 -3.1467732e-05 3.8392867e-06 -342.82752 0 738994 -342.82752 -342.82752 4.2411221e-08 1.132655e-07 -3.6497906e-08 5.0466071e-08 -342.82752 0 Loop time of 0.484826 on 1 procs for 804 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.827358003 -342.827520914 -342.827520914 Force two-norm initial, final = 0.163554 1.74027e-10 Force max component initial, final = 0.15588 1.40431e-10 Final line search alpha, max atom move = 1 1.40431e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35931 | 0.35931 | 0.35931 | 0.0 | 74.11 Neigh | 0.0072634 | 0.0072634 | 0.0072634 | 0.0 | 1.50 Comm | 0.015531 | 0.015531 | 0.015531 | 0.0 | 3.20 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.05 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.17 Other | | 0.1017 | | | 20.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 738994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738994 -342.84862 -342.84862 -89.520102 22.639858 -6.1628577 -285.03731 -342.84862 0 739000 -342.84907 -342.84907 -125.32646 -107.91098 -148.58634 -119.48206 -342.84907 0 739100 -342.84922 -342.84922 -7.8349993 -6.2576616 -11.206899 -6.0404373 -342.84922 0 739200 -342.84923 -342.84923 -0.59066091 -0.73624421 -3.0244641 1.9887255 -342.84923 0 739300 -342.84923 -342.84923 -0.0098379683 -0.07333242 0.045079818 -0.0012613029 -342.84923 0 739400 -342.84923 -342.84923 -0.00036851595 -0.003327277 -0.0039020035 0.0061237326 -342.84923 0 739500 -342.84923 -342.84923 0.0020956595 0.0018864281 0.012916354 -0.0085158033 -342.84923 0 739516 -342.84923 -342.84923 -0.0029059952 -0.0035407752 -0.0012659111 -0.0039112992 -342.84923 0 Loop time of 0.596601 on 1 procs for 522 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.848624461 -342.849233541 -342.849233541 Force two-norm initial, final = 0.366766 7.71928e-06 Force max component initial, final = 0.353404 4.84952e-06 Final line search alpha, max atom move = 1 4.84952e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41417 | 0.41417 | 0.41417 | 0.0 | 69.42 Neigh | 0.054991 | 0.054991 | 0.054991 | 0.0 | 9.22 Comm | 0.014956 | 0.014956 | 0.014956 | 0.0 | 2.51 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.10 Other | | 0.1117 | | | 18.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 739516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739516 -342.88429 -342.88429 -129.51948 52.313546 -5.2313491 -435.64062 -342.88429 0 739600 -342.88565 -342.88565 -6.4994199 -13.164012 8.6448729 -14.97912 -342.88565 0 739700 -342.88568 -342.88568 -0.26772147 -0.5737505 -0.71560639 0.48619248 -342.88568 0 739800 -342.88568 -342.88568 -0.30045335 0.099390274 -0.38799273 -0.61275759 -342.88568 0 739900 -342.88568 -342.88568 -0.040511059 -0.048615136 -0.037497565 -0.035420477 -342.88568 0 740000 -342.88568 -342.88568 -0.086071332 -0.03154346 -0.11901022 -0.10766031 -342.88568 0 740100 -342.88568 -342.88568 -0.00026506921 0.00050310994 -0.0028632993 0.0015649817 -342.88568 0 740200 -342.88568 -342.88568 -0.00015053819 0.00063545212 -0.00044393696 -0.00064312972 -342.88568 0 740300 -342.88568 -342.88568 2.217574e-07 4.5927503e-07 -4.3692671e-08 2.4968985e-07 -342.88568 0 740400 -342.88568 -342.88568 6.6890631e-09 1.632653e-08 -1.1666608e-08 1.5407267e-08 -342.88568 0 740412 -342.88568 -342.88568 -7.1805282e-09 -9.0682085e-09 -3.2411343e-09 -9.2322416e-09 -342.88568 0 Loop time of 1.00576 on 1 procs for 896 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.884285079 -342.885678138 -342.885678138 Force two-norm initial, final = 0.561764 1.72634e-11 Force max component initial, final = 0.540072 1.14458e-11 Final line search alpha, max atom move = 1 1.14458e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81733 | 0.81733 | 0.81733 | 0.0 | 81.27 Neigh | 0.058298 | 0.058298 | 0.058298 | 0.0 | 5.80 Comm | 0.04577 | 0.04577 | 0.04577 | 0.0 | 4.55 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.03 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.10 Other | | 0.08306 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 740412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740412 -342.93674 -342.93674 -155.27901 105.22116 -0.85080588 -570.20738 -342.93674 0 740500 -342.93913 -342.93913 -16.115734 6.9536219 -38.343669 -16.957154 -342.93913 0 740600 -342.93916 -342.93916 -1.766348 3.0247311 -8.2344355 -0.089339704 -342.93916 0 740700 -342.93916 -342.93916 -0.003721107 0.2589489 -0.033098546 -0.23701367 -342.93916 0 740800 -342.93916 -342.93916 -0.092551013 0.49389695 -0.50642888 -0.2651211 -342.93916 0 740900 -342.93916 -342.93916 -0.061268971 -0.013651018 -0.12092641 -0.04922948 -342.93916 0 741000 -342.93916 -342.93916 -0.020455623 -0.009291292 -0.021811639 -0.030263939 -342.93916 0 741054 -342.93916 -342.93916 -0.015266235 -0.031819473 0.015420177 -0.029399408 -342.93916 0 Loop time of 0.628797 on 1 procs for 642 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.936736152 -342.939161648 -342.939161648 Force two-norm initial, final = 0.741554 6.09483e-05 Force max component initial, final = 0.706784 3.94289e-05 Final line search alpha, max atom move = 1 3.94289e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45303 | 0.45303 | 0.45303 | 0.0 | 72.05 Neigh | 0.05291 | 0.05291 | 0.05291 | 0.0 | 8.41 Comm | 0.043299 | 0.043299 | 0.043299 | 0.0 | 6.89 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.04 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.12 Other | | 0.07857 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 741054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741054 -343.00879 -343.00879 -152.62921 196.90426 11.676469 -666.46836 -343.00879 0 741100 -343.01202 -343.01202 -51.738399 -7.880731 -102.76738 -44.567091 -343.01202 0 741200 -343.01216 -343.01216 -1.9207594 -8.4484935 2.6479807 0.038234624 -343.01216 0 741300 -343.01216 -343.01216 -0.9630897 -0.9829569 -1.1755179 -0.73079434 -343.01216 0 741400 -343.01217 -343.01217 0.40097557 -0.27578534 1.1118433 0.36686871 -343.01217 0 741500 -343.01217 -343.01217 0.015119753 0.019084592 0.054510603 -0.028235937 -343.01217 0 741600 -343.01217 -343.01217 -0.0040065531 0.014841121 -0.015216423 -0.011644357 -343.01217 0 741700 -343.01217 -343.01217 -0.016603083 0.017022447 -0.031870368 -0.034961327 -343.01217 0 741800 -343.01217 -343.01217 2.697153e-05 -0.0027076635 0.013582903 -0.010794324 -343.01217 0 741900 -343.01217 -343.01217 0.0001036552 -0.00052339348 -0.00025159533 0.0010859544 -343.01217 0 742000 -343.01217 -343.01217 3.981137e-07 1.5519741e-06 -3.6035263e-06 3.2458934e-06 -343.01217 0 742100 -343.01217 -343.01217 -1.7930196e-07 -5.8443269e-07 2.2424413e-07 -1.7771731e-07 -343.01217 0 742158 -343.01217 -343.01217 -2.4638723e-07 -3.2139376e-07 -2.4446093e-07 -1.73307e-07 -343.01217 0 Loop time of 0.724058 on 1 procs for 1104 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.00878794 -343.012165719 -343.012165719 Force two-norm initial, final = 0.887502 5.451e-10 Force max component initial, final = 0.825933 3.98135e-10 Final line search alpha, max atom move = 1 3.98135e-10 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55401 | 0.55401 | 0.55401 | 0.0 | 76.51 Neigh | 0.033429 | 0.033429 | 0.033429 | 0.0 | 4.62 Comm | 0.02491 | 0.02491 | 0.02491 | 0.0 | 3.44 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.05 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.15 Other | | 0.1103 | | | 15.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 119 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 : 742158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742158 -343.10174 -343.10174 -122.5273 318.20546 33.076339 -718.8637 -343.10174 0 742200 -343.10552 -343.10552 -22.589733 -23.178144 -26.809703 -17.781352 -343.10552 0 742300 -343.10575 -343.10575 8.5347829 -10.103054 21.995208 13.712196 -343.10575 0 742400 -343.10578 -343.10578 -1.7449952 -1.7893351 2.4308554 -5.8765059 -343.10578 0 742500 -343.10578 -343.10578 0.3296224 0.061201991 0.98829439 -0.060629179 -343.10578 0 742600 -343.10578 -343.10578 -0.084672623 -0.11247663 -0.072986755 -0.068554485 -343.10578 0 742646 -343.10578 -343.10578 -0.012859735 0.023893629 -0.0094746867 -0.052998147 -343.10578 0 Loop time of 0.265942 on 1 procs for 488 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 = -343.101740943 -343.105783092 -343.105783092 Force two-norm initial, final = 1.00217 8.95288e-05 Force max component initial, final = 0.890675 6.56789e-05 Final line search alpha, max atom move = 1 6.56789e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18641 | 0.18641 | 0.18641 | 0.0 | 70.10 Neigh | 0.038314 | 0.038314 | 0.038314 | 0.0 | 14.41 Comm | 0.012027 | 0.012027 | 0.012027 | 0.0 | 4.52 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.07 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.15 Other | | 0.02862 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 152 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742646 -343.21479 -343.21479 -68.521902 465.21307 60.510192 -731.28897 -343.21479 0 742700 -343.21898 -343.21898 -142.42579 -103.13141 -180.44794 -143.69804 -343.21898 0 742800 -343.21915 -343.21915 0.27773792 0.53103672 1.3107384 -1.0085613 -343.21915 0 742900 -343.21917 -343.21917 -0.8025994 -1.89106 0.063502722 -0.58024096 -343.21917 0 743000 -343.21917 -343.21917 -0.26770955 -0.14135001 -0.31311242 -0.34866623 -343.21917 0 743100 -343.21917 -343.21917 -0.050205013 -0.048777645 -0.061426313 -0.040411082 -343.21917 0 743200 -343.21917 -343.21917 -0.017839722 0.026533457 -0.023029297 -0.057023327 -343.21917 0 743300 -343.21917 -343.21917 -0.0034657071 -0.039201354 0.0098914791 0.018912754 -343.21917 0 743395 -343.21917 -343.21917 9.2303158e-05 0.0008926294 -0.00079746633 0.00018174641 -343.21917 0 Loop time of 0.532983 on 1 procs for 749 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.214787665 -343.219172871 -343.219172871 Force two-norm initial, final = 1.10235 4.06263e-06 Force max component initial, final = 0.905898 1.20992e-06 Final line search alpha, max atom move = 1 1.20992e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39646 | 0.39646 | 0.39646 | 0.0 | 74.38 Neigh | 0.033606 | 0.033606 | 0.033606 | 0.0 | 6.31 Comm | 0.043971 | 0.043971 | 0.043971 | 0.0 | 8.25 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.07 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.15 Other | | 0.05781 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743395 -343.34455 -343.34455 26.181941 673.97569 92.638241 -688.06811 -343.34455 0 743400 -343.34684 -343.34684 53.165096 -534.50208 630.75006 63.24731 -343.34684 0 743500 -343.34869 -343.34869 33.603792 18.70696 -18.784684 100.8891 -343.34869 0 743600 -343.34871 -343.34871 -0.7065735 -1.3996069 0.0099959372 -0.73010948 -343.34871 0 743700 -343.34871 -343.34871 0.089358522 -0.012568017 0.61554025 -0.33489666 -343.34871 0 743800 -343.34871 -343.34871 -0.014616876 -0.060301789 -0.011521065 0.027972225 -343.34871 0 743900 -343.34871 -343.34871 5.3340322e-05 0.0078976544 -0.015837307 0.0080996736 -343.34871 0 744000 -343.34871 -343.34871 -0.00032311022 0.00023924874 -0.00057480903 -0.00063377038 -343.34871 0 744064 -343.34871 -343.34871 -6.4138567e-06 -4.7247023e-06 -4.9353434e-06 -9.5815243e-06 -343.34871 0 Loop time of 0.375954 on 1 procs for 669 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 = -343.344545624 -343.348708748 -343.348708748 Force two-norm initial, final = 1.21973 1.80699e-08 Force max component initial, final = 0.85224 1.18734e-08 Final line search alpha, max atom move = 1 1.18734e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28508 | 0.28508 | 0.28508 | 0.0 | 75.83 Neigh | 0.020827 | 0.020827 | 0.020827 | 0.0 | 5.54 Comm | 0.019375 | 0.019375 | 0.019375 | 0.0 | 5.15 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.08 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.19 Other | | 0.04964 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 744064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744064 -343.48166 -343.48166 98.511966 819.48486 105.82503 -629.77399 -343.48166 0 744100 -343.48519 -343.48519 4.9093431 31.227236 21.343607 -37.842814 -343.48519 0 744200 -343.4854 -343.4854 -13.17516 -9.4156603 -21.648686 -8.4611331 -343.4854 0 744300 -343.48541 -343.48541 0.96441818 0.33949727 0.42613809 2.1276192 -343.48541 0 744400 -343.48541 -343.48541 0.3364733 0.56365088 0.036014578 0.40975445 -343.48541 0 744500 -343.48541 -343.48541 0.020800439 0.11588801 -0.060552734 0.0070660381 -343.48541 0 744600 -343.48541 -343.48541 -0.051598156 -0.029949957 -0.047625762 -0.077218748 -343.48541 0 744700 -343.48541 -343.48541 -0.0041256192 -0.058375656 0.077065374 -0.031066576 -343.48541 0 744800 -343.48541 -343.48541 -0.00091321615 -0.0031895598 -0.0033064074 0.0037563188 -343.48541 0 744900 -343.48541 -343.48541 -1.5467831e-05 6.2440399e-07 6.4743279e-05 -0.00011177118 -343.48541 0 744987 -343.48541 -343.48541 9.2495559e-07 1.2259431e-06 -5.7943306e-08 1.606867e-06 -343.48541 0 Loop time of 0.587741 on 1 procs for 923 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.481664771 -343.485412171 -343.485412171 Force two-norm initial, final = 1.30368 5.38478e-09 Force max component initial, final = 1.01498 1.99143e-09 Final line search alpha, max atom move = 1 1.99143e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41556 | 0.41556 | 0.41556 | 0.0 | 70.70 Neigh | 0.072512 | 0.072512 | 0.072512 | 0.0 | 12.34 Comm | 0.019123 | 0.019123 | 0.019123 | 0.0 | 3.25 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.05 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.15 Other | | 0.07937 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 117 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744987 -343.61084 -343.61084 58.318168 708.07165 90.14854 -623.26568 -343.61084 0 745000 -343.61404 -343.61404 -396.44476 -318.30849 -445.76685 -425.25894 -343.61404 0 745100 -343.61456 -343.61456 4.8072237 -2.4125308 6.7481056 10.086096 -343.61456 0 745200 -343.61459 -343.61459 -0.27297542 -0.1917722 -0.24936793 -0.37778611 -343.61459 0 745300 -343.61459 -343.61459 -0.70778118 -0.73649524 -0.86478216 -0.52206615 -343.61459 0 745400 -343.61459 -343.61459 -0.067406488 0.0080994851 -0.25142246 0.04110351 -343.61459 0 745500 -343.61459 -343.61459 -0.31726895 -0.28463127 -0.62343298 -0.043742589 -343.61459 0 745600 -343.61459 -343.61459 -0.034700543 -0.025896657 0.060906802 -0.13911177 -343.61459 0 745700 -343.61459 -343.61459 -0.17808369 -0.085143669 -0.21293214 -0.23617527 -343.61459 0 745800 -343.61459 -343.61459 -0.00040207059 -0.00018915902 0.00012304507 -0.0011400978 -343.61459 0 745900 -343.61459 -343.61459 1.5179653e-05 4.1612002e-06 7.8275307e-06 3.3550227e-05 -343.61459 0 746000 -343.61459 -343.61459 -1.2077009e-07 -5.558488e-08 -3.9378607e-08 -2.6734679e-07 -343.61459 0 746100 -343.61459 -343.61459 -1.8822358e-08 -2.6456209e-09 -4.5448624e-08 -8.3728289e-09 -343.61459 0 746200 -343.61459 -343.61459 6.3324176e-09 6.9280354e-09 7.540862e-09 4.5283554e-09 -343.61459 0 746256 -343.61459 -343.61459 -1.9454829e-10 3.0799074e-10 -6.874446e-10 -2.0419102e-10 -343.61459 0 Loop time of 1.03695 on 1 procs for 1269 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.610836135 -343.614589466 -343.614589466 Force two-norm initial, final = 1.19234 1.44416e-12 Force max component initial, final = 0.877057 8.51715e-13 Final line search alpha, max atom move = 1 8.51715e-13 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74938 | 0.74938 | 0.74938 | 0.0 | 72.27 Neigh | 0.024787 | 0.024787 | 0.024787 | 0.0 | 2.39 Comm | 0.056182 | 0.056182 | 0.056182 | 0.0 | 5.42 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.04 Modify | 0.0013261 | 0.0013261 | 0.0013261 | 0.0 | 0.13 Other | | 0.2048 | | | 19.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 746256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746256 -343.723 -343.723 -151.33276 190.39911 86.754414 -731.1518 -343.723 0 746300 -343.72796 -343.72796 -6.3420908 8.4917436 -7.6891251 -19.828891 -343.72796 0 746400 -343.72824 -343.72824 -0.7640673 3.8814827 -6.3706651 0.19698051 -343.72824 0 746500 -343.72824 -343.72824 -1.27936 -2.4871859 -0.75328926 -0.59760476 -343.72824 0 746600 -343.72824 -343.72824 -0.25080133 -0.10182872 -0.14221621 -0.50835908 -343.72824 0 746700 -343.72824 -343.72824 0.03605387 0.021220262 0.069930278 0.017011071 -343.72824 0 746800 -343.72824 -343.72824 0.0016897648 0.0035575154 -0.0016365718 0.0031483508 -343.72824 0 746863 -343.72824 -343.72824 -1.3378328e-05 3.7946967e-05 -6.849606e-05 -9.5858907e-06 -343.72824 0 Loop time of 0.46653 on 1 procs for 607 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.722997775 -343.728244884 -343.728244884 Force two-norm initial, final = 0.975531 1.07727e-07 Force max component initial, final = 0.905696 8.48334e-08 Final line search alpha, max atom move = 1 8.48334e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33512 | 0.33512 | 0.33512 | 0.0 | 71.83 Neigh | 0.059749 | 0.059749 | 0.059749 | 0.0 | 12.81 Comm | 0.017542 | 0.017542 | 0.017542 | 0.0 | 3.76 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.06 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.14 Other | | 0.05317 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 130 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746863 -343.82257 -343.82257 -409.43869 -470.59112 115.08597 -872.81091 -343.82257 0 746900 -343.82958 -343.82958 -30.443739 -31.529089 -41.254909 -18.547219 -343.82958 0 747000 -343.83003 -343.83003 23.412863 11.020962 37.054725 22.162903 -343.83003 0 747100 -343.83008 -343.83008 0.42259167 -0.30782531 1.5139777 0.061622595 -343.83008 0 747200 -343.83008 -343.83008 -0.1706985 -0.17092257 -0.20066877 -0.14050416 -343.83008 0 747300 -343.83008 -343.83008 -0.06203315 -0.0037026069 -0.020817079 -0.16157976 -343.83008 0 747400 -343.83008 -343.83008 -0.0088859425 -0.018264592 -0.03593435 0.027541114 -343.83008 0 747500 -343.83008 -343.83008 -0.0074766449 -0.023140782 0.095206657 -0.09449581 -343.83008 0 747600 -343.83008 -343.83008 -0.037822984 0.070619654 -0.15306035 -0.031028254 -343.83008 0 747700 -343.83008 -343.83008 0.00021475992 0.00016567712 5.4546469e-06 0.00047314801 -343.83008 0 747800 -343.83008 -343.83008 6.7543896e-07 7.4365992e-05 -4.330101e-05 -2.9038666e-05 -343.83008 0 747900 -343.83008 -343.83008 -4.6384571e-06 -3.1518067e-06 -4.7797641e-06 -5.9838004e-06 -343.83008 0 748000 -343.83008 -343.83008 9.0186103e-09 1.6380794e-08 2.751562e-08 -1.6840583e-08 -343.83008 0 748090 -343.83008 -343.83008 8.6316431e-09 8.4720305e-09 1.3768778e-08 3.6541206e-09 -343.83008 0 Loop time of 0.92564 on 1 procs for 1227 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.822571996 -343.830078296 -343.830078296 Force two-norm initial, final = 1.27324 2.0778e-11 Force max component initial, final = 1.08101 1.70415e-11 Final line search alpha, max atom move = 1 1.70415e-11 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70101 | 0.70101 | 0.70101 | 0.0 | 75.73 Neigh | 0.037601 | 0.037601 | 0.037601 | 0.0 | 4.06 Comm | 0.071291 | 0.071291 | 0.071291 | 0.0 | 7.70 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.04 Modify | 0.0013077 | 0.0013077 | 0.0013077 | 0.0 | 0.14 Other | | 0.114 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 151 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748090 -343.91112 -343.91112 -529.69645 -856.46572 157.53953 -890.16317 -343.91112 0 748100 -343.91742 -343.91742 -63.205879 -47.977066 -67.450994 -74.189577 -343.91742 0 748200 -343.91906 -343.91906 -11.95989 -3.037665 -6.277114 -26.564891 -343.91906 0 748300 -343.91912 -343.91912 -2.6134059 -1.3001024 -2.6746139 -3.8655014 -343.91912 0 748400 -343.91912 -343.91912 -1.1088062 -1.3616379 -0.66343285 -1.301348 -343.91912 0 748500 -343.91912 -343.91912 0.039596157 0.48134052 -0.19560598 -0.16694606 -343.91912 0 748600 -343.91912 -343.91912 -0.035814813 -0.0171975 -0.060984213 -0.029262726 -343.91912 0 748700 -343.91912 -343.91912 0.0015222253 0.0051079439 -0.00039638133 -0.00014488674 -343.91912 0 748800 -343.91912 -343.91912 0.0048108556 0.0031368674 0.0017908661 0.0095048333 -343.91912 0 748900 -343.91912 -343.91912 1.1013861e-06 1.2041069e-06 1.2098019e-06 8.9024956e-07 -343.91912 0 749000 -343.91912 -343.91912 2.3770071e-09 3.4489275e-08 5.9037994e-09 -3.3262053e-08 -343.91912 0 749061 -343.91912 -343.91912 -8.3387462e-09 -1.0950659e-08 -4.7517187e-09 -9.3138612e-09 -343.91912 0 Loop time of 0.682377 on 1 procs for 971 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.91112394 -343.919117812 -343.919117812 Force two-norm initial, final = 1.57303 1.92852e-11 Force max component initial, final = 1.10209 1.35593e-11 Final line search alpha, max atom move = 1 1.35593e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50109 | 0.50109 | 0.50109 | 0.0 | 73.43 Neigh | 0.068152 | 0.068152 | 0.068152 | 0.0 | 9.99 Comm | 0.038988 | 0.038988 | 0.038988 | 0.0 | 5.71 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.05 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.15 Other | | 0.0728 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 749061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749061 -343.9783 -343.9783 -447.05421 -860.56671 217.90301 -698.49893 -343.9783 0 749100 -343.98329 -343.98329 29.862539 35.860885 43.198515 10.528217 -343.98329 0 749200 -343.98356 -343.98356 -2.8970685 -6.0548839 -6.8251152 4.1887936 -343.98356 0 749300 -343.98357 -343.98357 -0.032561493 -0.053601347 -0.24523039 0.20114725 -343.98357 0 749400 -343.98358 -343.98358 -0.30388834 -0.3060187 -0.20477376 -0.40087257 -343.98358 0 749500 -343.98358 -343.98358 -0.036624813 -0.076379074 -0.025856543 -0.0076388225 -343.98358 0 749549 -343.98358 -343.98358 0.009812516 0.018879583 0.0043683514 0.0061896136 -343.98358 0 Loop time of 0.273258 on 1 procs for 488 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 = -343.978298847 -343.983575407 -343.983575407 Force two-norm initial, final = 1.42018 3.0601e-05 Force max component initial, final = 1.06497 2.33709e-05 Final line search alpha, max atom move = 1 2.33709e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19013 | 0.19013 | 0.19013 | 0.0 | 69.58 Neigh | 0.035944 | 0.035944 | 0.035944 | 0.0 | 13.15 Comm | 0.013584 | 0.013584 | 0.013584 | 0.0 | 4.97 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.07 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.21 Other | | 0.03284 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 132 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749549 -344.01314 -344.01314 -195.96602 -619.23741 318.37738 -287.03804 -344.01314 0 749600 -344.01504 -344.01504 6.4580748 0.69021886 -0.79224936 19.476255 -344.01504 0 749700 -344.01511 -344.01511 2.1629899 -0.86032627 1.0923989 6.2568969 -344.01511 0 749800 -344.01512 -344.01512 0.025175548 -0.61815158 0.81623038 -0.12255215 -344.01512 0 749900 -344.01512 -344.01512 -0.15704733 -0.17736011 -0.18699364 -0.10678825 -344.01512 0 750000 -344.01512 -344.01512 -0.17823803 -0.10935444 -0.029727624 -0.39563203 -344.01512 0 750100 -344.01512 -344.01512 -0.047040834 -0.0031225269 -0.0172322 -0.12076778 -344.01512 0 750120 -344.01512 -344.01512 -0.033089421 -0.046125832 -0.066020603 0.012878171 -344.01512 0 Loop time of 0.479719 on 1 procs for 571 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.013144029 -344.015122041 -344.015122041 Force two-norm initial, final = 0.943152 0.000116657 Force max component initial, final = 0.766044 8.16146e-05 Final line search alpha, max atom move = 1 8.16146e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34995 | 0.34995 | 0.34995 | 0.0 | 72.95 Neigh | 0.026574 | 0.026574 | 0.026574 | 0.0 | 5.54 Comm | 0.014608 | 0.014608 | 0.014608 | 0.0 | 3.05 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.04 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.12 Other | | 0.08781 | | | 18.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 750120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750120 -344.01393 -344.01393 92.955286 -313.92258 425.65639 167.13205 -344.01393 0 750200 -344.01484 -344.01484 6.1373731 9.1988723 4.1896432 5.0236037 -344.01484 0 750300 -344.01485 -344.01485 -1.0629126 -11.11453 6.2511718 1.6746201 -344.01485 0 750400 -344.01485 -344.01485 -0.030794454 0.30448317 0.70082896 -1.0976955 -344.01485 0 750500 -344.01485 -344.01485 -0.074189221 -0.11892126 -0.054977119 -0.048669288 -344.01485 0 750600 -344.01485 -344.01485 -0.0041942897 -0.0012721935 -0.0081875573 -0.0031231182 -344.01485 0 750628 -344.01485 -344.01485 -0.00091299465 -0.0016166764 -0.00035661308 -0.00076569441 -344.01485 0 Loop time of 0.381415 on 1 procs for 508 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.013933943 -344.01485314 -344.01485314 Force two-norm initial, final = 0.693985 3.15891e-06 Force max component initial, final = 0.52649 2.00075e-06 Final line search alpha, max atom move = 1 2.00075e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2637 | 0.2637 | 0.2637 | 0.0 | 69.14 Neigh | 0.060071 | 0.060071 | 0.060071 | 0.0 | 15.75 Comm | 0.011285 | 0.011285 | 0.011285 | 0.0 | 2.96 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.05 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.15 Other | | 0.0456 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 750628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750628 -343.98752 -343.98752 275.4459 -110.70477 494.61499 442.42748 -343.98752 0 750700 -343.98942 -343.98942 -10.061585 -18.266268 -10.56688 -1.3516081 -343.98942 0 750800 -343.98945 -343.98945 -3.990153 -4.794534 -2.7025071 -4.4734178 -343.98945 0 750900 -343.98945 -343.98945 -1.393781 -3.1759503 -0.047996579 -0.95739613 -343.98945 0 751000 -343.98945 -343.98945 -1.3509539 -1.4419657 -0.80598997 -1.8049061 -343.98945 0 751100 -343.98945 -343.98945 -0.067180911 0.063452477 -0.10077915 -0.16421606 -343.98945 0 751200 -343.98945 -343.98945 -0.0099247001 -0.010871175 -0.0094891319 -0.0094137935 -343.98945 0 751300 -343.98945 -343.98945 -0.004148848 0.00027400596 -0.0096072075 -0.0031133423 -343.98945 0 751365 -343.98945 -343.98945 -0.0016555936 -0.0014191727 -0.0016824267 -0.0018651814 -343.98945 0 Loop time of 0.355979 on 1 procs for 737 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 = -343.987522725 -343.989452973 -343.989452973 Force two-norm initial, final = 0.848967 5.41642e-06 Force max component initial, final = 0.611831 2.3073e-06 Final line search alpha, max atom move = 1 2.3073e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27619 | 0.27619 | 0.27619 | 0.0 | 77.59 Neigh | 0.019205 | 0.019205 | 0.019205 | 0.0 | 5.39 Comm | 0.015251 | 0.015251 | 0.015251 | 0.0 | 4.28 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.06 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.19 Other | | 0.04443 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 751365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751365 -343.94265 -343.94265 346.74775 -37.122392 530.30225 547.06338 -343.94265 0 751400 -343.94509 -343.94509 -45.688481 -32.426349 0.39184569 -105.03094 -343.94509 0 751500 -343.94523 -343.94523 -16.930867 -15.454924 -27.78465 -7.5530267 -343.94523 0 751600 -343.94524 -343.94524 -0.23564392 0.3052563 -0.46093896 -0.55124911 -343.94524 0 751700 -343.94524 -343.94524 -0.41245581 -0.57652769 0.01279664 -0.67363639 -343.94524 0 751800 -343.94524 -343.94524 -0.1978338 -0.11018174 -0.28319056 -0.20012912 -343.94524 0 751900 -343.94524 -343.94524 0.00022038237 0.0011991654 0.0014546194 -0.0019926377 -343.94524 0 752000 -343.94524 -343.94524 2.4609438e-07 1.8134701e-06 4.5525671e-07 -1.5304437e-06 -343.94524 0 752100 -343.94524 -343.94524 2.8970221e-09 4.771205e-09 5.7946626e-10 3.3403951e-09 -343.94524 0 752116 -343.94524 -343.94524 -1.8420474e-09 5.4797473e-10 -1.4519555e-09 -4.6221614e-09 -343.94524 0 Loop time of 0.426335 on 1 procs for 751 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.942648492 -343.945241419 -343.945241419 Force two-norm initial, final = 0.964256 7.8356e-12 Force max component initial, final = 0.676855 5.71916e-12 Final line search alpha, max atom move = 1 5.71916e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30251 | 0.30251 | 0.30251 | 0.0 | 70.96 Neigh | 0.028364 | 0.028364 | 0.028364 | 0.0 | 6.65 Comm | 0.032585 | 0.032585 | 0.032585 | 0.0 | 7.64 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.07 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.18 Other | | 0.06182 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 752116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752116 -343.88514 -343.88514 339.56053 -62.98734 519.26323 562.40569 -343.88514 0 752200 -343.88773 -343.88773 -30.106202 -26.897897 -43.070315 -20.350392 -343.88773 0 752300 -343.88778 -343.88778 0.41510291 0.25539519 0.8302411 0.15967245 -343.88778 0 752400 -343.88778 -343.88778 0.16239816 -0.36635176 1.0910414 -0.23749521 -343.88778 0 752500 -343.88778 -343.88778 0.32295602 0.36664564 0.07811145 0.52411098 -343.88778 0 752600 -343.88778 -343.88778 0.041819692 0.072913524 0.015762245 0.036783308 -343.88778 0 752700 -343.88778 -343.88778 0.031686401 0.12638902 0.072451979 -0.1037818 -343.88778 0 752800 -343.88778 -343.88778 0.091783877 0.066777263 0.11888353 0.089690838 -343.88778 0 752900 -343.88778 -343.88778 -0.0087167446 -0.0082068626 -0.0085384232 -0.009404948 -343.88778 0 753000 -343.88778 -343.88778 4.6044203e-05 5.2271592e-05 4.5963503e-05 3.9897515e-05 -343.88778 0 753100 -343.88778 -343.88778 5.0756711e-07 4.739236e-07 5.6085287e-07 4.8792487e-07 -343.88778 0 753180 -343.88778 -343.88778 7.069477e-10 6.0074215e-09 7.5351269e-09 -1.1421705e-08 -343.88778 0 Loop time of 0.640474 on 1 procs for 1064 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.885140601 -343.887782355 -343.887782355 Force two-norm initial, final = 0.970805 1.85739e-11 Force max component initial, final = 0.696026 1.41362e-11 Final line search alpha, max atom move = 1 1.41362e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5005 | 0.5005 | 0.5005 | 0.0 | 78.14 Neigh | 0.036985 | 0.036985 | 0.036985 | 0.0 | 5.77 Comm | 0.024214 | 0.024214 | 0.024214 | 0.0 | 3.78 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.05 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.15 Other | | 0.07746 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753180 -343.82246 -343.82246 273.41644 -134.14102 454.12878 500.26155 -343.82246 0 753200 -343.8244 -343.8244 44.134484 29.249142 28.267731 74.886579 -343.8244 0 753300 -343.8246 -343.8246 0.66220963 8.710194 -9.717413 2.993848 -343.8246 0 753400 -343.8246 -343.8246 -0.48914582 -0.39973077 -0.67092094 -0.39678576 -343.8246 0 753500 -343.8246 -343.8246 0.79574979 0.77698026 1.0781092 0.53215989 -343.8246 0 753600 -343.8246 -343.8246 -0.42564462 -0.40595817 -0.55127646 -0.31969923 -343.8246 0 753700 -343.8246 -343.8246 -0.010481795 0.0081954866 -0.032842316 -0.0067985555 -343.8246 0 753800 -343.8246 -343.8246 -0.07544774 -0.060820752 -0.059081465 -0.106441 -343.8246 0 753900 -343.8246 -343.8246 -0.00039919507 -0.00096454512 -0.0024380868 0.0022050467 -343.8246 0 754000 -343.8246 -343.8246 9.5183177e-05 6.4374709e-05 8.9605094e-05 0.00013156973 -343.8246 0 754100 -343.8246 -343.8246 2.6910444e-08 -3.5849041e-07 -1.5981743e-07 5.9903917e-07 -343.8246 0 754168 -343.8246 -343.8246 1.0342434e-07 2.5818401e-08 2.4903439e-07 3.5420223e-08 -343.8246 0 Loop time of 0.443229 on 1 procs for 988 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 = -343.822458046 -343.824602188 -343.824602188 Force two-norm initial, final = 0.870183 3.24112e-10 Force max component initial, final = 0.619288 3.08262e-10 Final line search alpha, max atom move = 1 3.08262e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33992 | 0.33992 | 0.33992 | 0.0 | 76.69 Neigh | 0.023885 | 0.023885 | 0.023885 | 0.0 | 5.39 Comm | 0.019522 | 0.019522 | 0.019522 | 0.0 | 4.40 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.07 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.19 Other | | 0.05876 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754168 -343.76449 -343.76449 184.36904 -203.80466 358.3749 398.53688 -343.76449 0 754200 -343.7658 -343.7658 -9.6038299 -13.498854 -8.2565178 -7.0561179 -343.7658 0 754300 -343.76587 -343.76587 3.5022488 1.2542471 3.9174583 5.335041 -343.76587 0 754400 -343.76588 -343.76588 -0.30261226 -0.57758935 -0.55966104 0.22941361 -343.76588 0 754500 -343.76588 -343.76588 -0.031174811 0.066731536 0.038014984 -0.19827095 -343.76588 0 754600 -343.76588 -343.76588 -9.0839226e-06 0.00016802178 -0.00012597821 -6.929534e-05 -343.76588 0 754675 -343.76588 -343.76588 -8.0263375e-07 -1.4104419e-05 -2.7162131e-05 3.8858649e-05 -343.76588 0 Loop time of 0.324583 on 1 procs for 507 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.764487972 -343.765879889 -343.765879889 Force two-norm initial, final = 0.722702 6.18969e-08 Force max component initial, final = 0.493479 4.81155e-08 Final line search alpha, max atom move = 1 4.81155e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25205 | 0.25205 | 0.25205 | 0.0 | 77.65 Neigh | 0.025156 | 0.025156 | 0.025156 | 0.0 | 7.75 Comm | 0.012513 | 0.012513 | 0.012513 | 0.0 | 3.86 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.05 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.17 Other | | 0.03414 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 754675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754675 -343.7197 -343.7197 111.55137 -206.37382 247.55076 293.47715 -343.7197 0 754700 -343.72036 -343.72036 0.88310239 -6.3431596 1.8362332 7.1562335 -343.72036 0 754800 -343.72043 -343.72043 0.69579461 0.30796429 1.449996 0.32942354 -343.72043 0 754900 -343.72044 -343.72044 0.59893914 0.51059823 0.49359282 0.79262638 -343.72044 0 755000 -343.72044 -343.72044 0.096397788 -0.13274154 0.64587966 -0.22394476 -343.72044 0 755100 -343.72044 -343.72044 -0.32105581 -0.31504461 -0.33061766 -0.31750515 -343.72044 0 755200 -343.72044 -343.72044 -0.0043122935 -0.017475986 0.0051175989 -0.00057849307 -343.72044 0 755265 -343.72044 -343.72044 0.030000554 0.017698105 0.051716747 0.020586809 -343.72044 0 Loop time of 0.414069 on 1 procs for 590 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.71969541 -343.7204357 -343.7204357 Force two-norm initial, final = 0.548172 7.39007e-05 Force max component initial, final = 0.363455 6.40421e-05 Final line search alpha, max atom move = 1 6.40421e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30061 | 0.30061 | 0.30061 | 0.0 | 72.60 Neigh | 0.044947 | 0.044947 | 0.044947 | 0.0 | 10.85 Comm | 0.01318 | 0.01318 | 0.01318 | 0.0 | 3.18 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.04 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.13 Other | | 0.05462 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 755265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755265 -343.69149 -343.69149 55.94285 -154.71012 128.23829 194.30038 -343.69149 0 755300 -343.69175 -343.69175 -2.7995365 -5.3461036 1.0662061 -4.118712 -343.69175 0 755400 -343.69177 -343.69177 -0.0570937 0.093135552 0.3867459 -0.65116255 -343.69177 0 755500 -343.69177 -343.69177 -0.62172924 -1.1858216 -0.98605447 0.3066884 -343.69177 0 755600 -343.69177 -343.69177 -0.36347619 -0.14689204 -0.16943172 -0.77410482 -343.69177 0 755700 -343.69177 -343.69177 -0.48289566 -0.97027286 -0.46539427 -0.01301984 -343.69177 0 755800 -343.69177 -343.69177 -0.037279435 -0.059667848 -0.036158288 -0.016012169 -343.69177 0 755900 -343.69177 -343.69177 -0.05161979 -0.072784908 0.0030681321 -0.085142593 -343.69177 0 756000 -343.69177 -343.69177 0.076526641 -0.041861208 0.14418649 0.12725463 -343.69177 0 756100 -343.69177 -343.69177 0.0079486764 0.020120107 -0.001067433 0.0047933558 -343.69177 0 756164 -343.69177 -343.69177 0.0016862022 0.0076681457 -0.0044012705 0.0017917314 -343.69177 0 Loop time of 0.680443 on 1 procs for 899 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.691485251 -343.691771028 -343.691771028 Force two-norm initial, final = 0.351007 1.66809e-05 Force max component initial, final = 0.240657 9.49967e-06 Final line search alpha, max atom move = 1 9.49967e-06 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50288 | 0.50288 | 0.50288 | 0.0 | 73.90 Neigh | 0.012388 | 0.012388 | 0.012388 | 0.0 | 1.82 Comm | 0.047945 | 0.047945 | 0.047945 | 0.0 | 7.05 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.05 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.14 Other | | 0.1159 | | | 17.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 756164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756164 -343.67925 -343.67925 26.242467 -73.497117 38.184203 114.04031 -343.67925 0 756200 -343.67932 -343.67932 0.12912382 6.7867005 -7.9455307 1.5462017 -343.67932 0 756300 -343.67933 -343.67933 -0.21451373 -0.95103025 0.17584052 0.13164854 -343.67933 0 756400 -343.67933 -343.67933 0.18849816 0.22974563 0.41884057 -0.083091726 -343.67933 0 756500 -343.67933 -343.67933 0.2589963 0.10844287 0.42367251 0.24487352 -343.67933 0 756600 -343.67933 -343.67933 0.15415953 0.2286287 0.16292103 0.070928865 -343.67933 0 756700 -343.67933 -343.67933 0.076808118 0.062187185 0.1401165 0.028120672 -343.67933 0 756800 -343.67933 -343.67933 0.10662387 0.19395626 0.08922554 0.036689793 -343.67933 0 756900 -343.67933 -343.67933 -0.055918397 -0.026357615 -0.062411267 -0.078986309 -343.67933 0 757000 -343.67933 -343.67933 0.00050778441 0.0019756321 -0.0014154279 0.00096314908 -343.67933 0 757064 -343.67933 -343.67933 -5.4175152e-05 -7.7689935e-05 -2.2162116e-05 -6.2673406e-05 -343.67933 0 Loop time of 0.629392 on 1 procs for 900 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.679252732 -343.679332358 -343.679332358 Force two-norm initial, final = 0.176975 1.33499e-07 Force max component initial, final = 0.141255 9.62389e-08 Final line search alpha, max atom move = 1 9.62389e-08 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51668 | 0.51668 | 0.51668 | 0.0 | 82.09 Neigh | 0.011035 | 0.011035 | 0.011035 | 0.0 | 1.75 Comm | 0.031926 | 0.031926 | 0.031926 | 0.0 | 5.07 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.04 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.15 Other | | 0.06854 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 757064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757064 -343.68246 -343.68246 22.20605 24.617245 -9.8757861 51.876691 -343.68246 0 757100 -343.68247 -343.68247 7.735819 8.7623374 4.2713559 10.173764 -343.68247 0 757200 -343.68247 -343.68247 -0.47803419 -0.32879713 -0.49438219 -0.61092324 -343.68247 0 757300 -343.68247 -343.68247 -0.28081501 -0.061566059 -0.64456755 -0.13631141 -343.68247 0 757400 -343.68247 -343.68247 -0.078920984 0.064411954 -0.32536978 0.024194874 -343.68247 0 757500 -343.68247 -343.68247 0.027235757 0.06762582 0.090366818 -0.076285366 -343.68247 0 757600 -343.68247 -343.68247 -6.3889125e-05 0.0034012308 -0.002411485 -0.0011814132 -343.68247 0 757607 -343.68247 -343.68247 0.0041833004 0.0099264788 0.0017415013 0.00088192111 -343.68247 0 Loop time of 0.39127 on 1 procs for 543 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.682455171 -343.682468894 -343.682468894 Force two-norm initial, final = 0.072997 1.26206e-05 Force max component initial, final = 0.064258 1.22955e-05 Final line search alpha, max atom move = 1 1.22955e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33699 | 0.33699 | 0.33699 | 0.0 | 86.13 Neigh | 0.0049131 | 0.0049131 | 0.0049131 | 0.0 | 1.26 Comm | 0.014132 | 0.014132 | 0.014132 | 0.0 | 3.61 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.06 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.13 Other | | 0.03446 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 757607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757607 -343.70126 -343.70126 14.518088 119.63189 -62.033222 -14.044405 -343.70126 0 757700 -343.70133 -343.70133 -0.68622194 -1.193438 -0.30071649 -0.56451135 -343.70133 0 757800 -343.70133 -343.70133 0.084185545 0.13414307 0.028361287 0.090052273 -343.70133 0 757900 -343.70133 -343.70133 -0.024834398 -0.074159777 -0.026919579 0.026576161 -343.70133 0 758000 -343.70133 -343.70133 -1.6775948e-05 -0.00066419434 -0.013454889 0.014068755 -343.70133 0 758100 -343.70133 -343.70133 0.00090521753 0.0011501372 0.00073715122 0.00082836415 -343.70133 0 758200 -343.70133 -343.70133 4.707253e-05 -0.00016438972 3.8979056e-05 0.00026662825 -343.70133 0 758281 -343.70133 -343.70133 6.0297956e-09 2.3209445e-07 5.480403e-08 -2.688091e-07 -343.70133 0 Loop time of 0.3114 on 1 procs for 674 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 = -343.701263418 -343.701327336 -343.701327336 Force two-norm initial, final = 0.170502 7.02116e-10 Force max component initial, final = 0.148186 3.32976e-10 Final line search alpha, max atom move = 1 3.32976e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24798 | 0.24798 | 0.24798 | 0.0 | 79.63 Neigh | 0.0043433 | 0.0043433 | 0.0043433 | 0.0 | 1.39 Comm | 0.013836 | 0.013836 | 0.013836 | 0.0 | 4.44 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.07 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.20 Other | | 0.04439 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 758281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758281 -343.73627 -343.73627 -32.973756 180.87912 -168.53133 -111.26906 -343.73627 0 758300 -343.73653 -343.73653 4.9996958 3.889489 7.1092709 4.0003275 -343.73653 0 758400 -343.73654 -343.73654 0.05097875 0.93088589 -0.93968994 0.1617403 -343.73654 0 758500 -343.73654 -343.73654 -0.041163519 -0.012318895 0.11470967 -0.22588133 -343.73654 0 758600 -343.73654 -343.73654 0.13458246 0.25512454 -0.0050857174 0.15370857 -343.73654 0 758700 -343.73654 -343.73654 -0.31522286 -0.1205062 -0.61077633 -0.21438605 -343.73654 0 758797 -343.73654 -343.73654 -0.002686336 -0.0027840314 -0.00066752388 -0.0046074527 -343.73654 0 Loop time of 0.220806 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 = -343.736273274 -343.736544625 -343.736544625 Force two-norm initial, final = 0.341337 6.74237e-06 Force max component initial, final = 0.224054 5.70726e-06 Final line search alpha, max atom move = 1 5.70726e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1745 | 0.1745 | 0.1745 | 0.0 | 79.03 Neigh | 0.0072463 | 0.0072463 | 0.0072463 | 0.0 | 3.28 Comm | 0.0094509 | 0.0094509 | 0.0094509 | 0.0 | 4.28 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.08 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.20 Other | | 0.02899 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 758797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758797 -343.78612 -343.78612 -113.57851 185.6932 -294.89995 -231.52878 -343.78612 0 758800 -343.78625 -343.78625 -20.811028 -74.839173 2.1078955 10.298192 -343.78625 0 758900 -343.78687 -343.78687 1.9376613 1.7198196 1.5552445 2.5379198 -343.78687 0 759000 -343.78687 -343.78687 0.30281776 0.31510687 0.14657702 0.44676938 -343.78687 0 759100 -343.78687 -343.78687 0.24710518 0.48145241 0.49926679 -0.23940366 -343.78687 0 759200 -343.78687 -343.78687 0.24823583 -0.088195415 0.45591344 0.37698947 -343.78687 0 759300 -343.78687 -343.78687 0.071135585 0.045133565 0.15315755 0.015115638 -343.78687 0 759400 -343.78687 -343.78687 0.12218052 -0.040028581 0.20762571 0.19894443 -343.78687 0 759422 -343.78687 -343.78687 0.021331659 0.014991327 0.019386973 0.029616677 -343.78687 0 Loop time of 0.274849 on 1 procs for 625 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 = -343.786120526 -343.786873758 -343.786873758 Force two-norm initial, final = 0.528384 8.08316e-05 Force max component initial, final = 0.365276 3.66834e-05 Final line search alpha, max atom move = 1 3.66834e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21295 | 0.21295 | 0.21295 | 0.0 | 77.48 Neigh | 0.013274 | 0.013274 | 0.013274 | 0.0 | 4.83 Comm | 0.012123 | 0.012123 | 0.012123 | 0.0 | 4.41 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.07 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.21 Other | | 0.03574 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 759422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759422 -343.8445 -343.8445 -217.7616 119.67618 -415.37425 -357.58671 -343.8445 0 759500 -343.84589 -343.84589 8.64221 17.529231 -2.9566182 11.354017 -343.84589 0 759600 -343.8459 -343.8459 -0.43786268 0.1921001 -0.34840052 -1.1572876 -343.8459 0 759700 -343.8459 -343.8459 0.56206692 0.30297148 1.0697473 0.31348198 -343.8459 0 759800 -343.8459 -343.8459 0.00022290392 -0.11964135 0.01087008 0.10943998 -343.8459 0 759900 -343.8459 -343.8459 -9.9161597e-05 -0.0021507838 -7.4339987e-05 0.001927639 -343.8459 0 760000 -343.8459 -343.8459 2.458495e-05 2.3132709e-05 0.00020090148 -0.00015027933 -343.8459 0 760052 -343.8459 -343.8459 -4.6821641e-07 2.928348e-06 1.1619881e-05 -1.5952879e-05 -343.8459 0 Loop time of 0.416825 on 1 procs for 630 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.844496506 -343.845899143 -343.845899143 Force two-norm initial, final = 0.709527 4.393e-08 Force max component initial, final = 0.514445 1.97561e-08 Final line search alpha, max atom move = 1 1.97561e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3186 | 0.3186 | 0.3186 | 0.0 | 76.44 Neigh | 0.016221 | 0.016221 | 0.016221 | 0.0 | 3.89 Comm | 0.012557 | 0.012557 | 0.012557 | 0.0 | 3.01 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.06 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.14 Other | | 0.06861 | | | 16.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 760052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760052 -343.90138 -343.90138 -289.06398 48.85208 -481.48021 -434.56381 -343.90138 0 760100 -343.90321 -343.90321 27.47927 66.251093 -5.6784324 21.865148 -343.90321 0 760200 -343.90325 -343.90325 -1.1802799 -1.0023917 -0.73107464 -1.8073734 -343.90325 0 760300 -343.90326 -343.90326 -0.22415956 -0.35710714 -0.16535267 -0.15001888 -343.90326 0 760400 -343.90326 -343.90326 0.0099479714 0.17308412 -0.04607328 -0.097166931 -343.90326 0 760500 -343.90326 -343.90326 -0.00022104721 -0.0022449236 0.0017085489 -0.00012676692 -343.90326 0 760566 -343.90326 -343.90326 2.6147797e-05 0.00011818764 -6.2160385e-05 2.2416135e-05 -343.90326 0 Loop time of 0.288808 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 = -343.901383335 -343.903264597 -343.903264597 Force two-norm initial, final = 0.82269 1.7568e-07 Force max component initial, final = 0.59621 1.46281e-07 Final line search alpha, max atom move = 1 1.46281e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20584 | 0.20584 | 0.20584 | 0.0 | 71.27 Neigh | 0.031872 | 0.031872 | 0.031872 | 0.0 | 11.04 Comm | 0.013683 | 0.013683 | 0.013683 | 0.0 | 4.74 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.04 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.18 Other | | 0.03675 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760566 -343.9483 -343.9483 -311.63073 16.681037 -497.83574 -453.7375 -343.9483 0 760600 -343.95024 -343.95024 -9.4056415 -10.783964 -8.6576562 -8.7753043 -343.95024 0 760700 -343.95029 -343.95029 -2.175492 -3.0999013 -2.461215 -0.96535972 -343.95029 0 760800 -343.95029 -343.95029 -0.29365335 -0.11747087 -1.4452469 0.68175767 -343.95029 0 760900 -343.95029 -343.95029 0.11462861 0.25925475 -0.031134508 0.11576559 -343.95029 0 761000 -343.95029 -343.95029 0.10357566 0.023802061 0.15865026 0.12827466 -343.95029 0 761100 -343.95029 -343.95029 0.00063323053 -0.00042923351 0.001415612 0.00091331309 -343.95029 0 761155 -343.95029 -343.95029 -4.1400778e-05 0.0002072264 -0.0001164369 -0.00021499183 -343.95029 0 Loop time of 0.362515 on 1 procs for 589 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.948304025 -343.950294384 -343.950294384 Force two-norm initial, final = 0.851561 4.00256e-07 Force max component initial, final = 0.616322 2.66122e-07 Final line search alpha, max atom move = 1 2.66122e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26398 | 0.26398 | 0.26398 | 0.0 | 72.82 Neigh | 0.017185 | 0.017185 | 0.017185 | 0.0 | 4.74 Comm | 0.01269 | 0.01269 | 0.01269 | 0.0 | 3.50 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.05 Modify | 0.015775 | 0.015775 | 0.015775 | 0.0 | 4.35 Other | | 0.05269 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 61 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761155 -343.97983 -343.97983 -277.53341 47.385614 -469.65796 -410.32788 -343.97983 0 761200 -343.98144 -343.98144 -17.138049 2.8279805 -4.253517 -49.988612 -343.98144 0 761300 -343.98148 -343.98148 -5.565848 -8.8049039 -4.0434238 -3.8492162 -343.98148 0 761400 -343.98148 -343.98148 -0.0057921263 -0.034104819 0.33319218 -0.31646374 -343.98148 0 761500 -343.98148 -343.98148 -0.029786388 -0.085029755 -0.0070626779 0.002733268 -343.98148 0 761600 -343.98148 -343.98148 3.2460463e-05 7.8161563e-05 5.3213256e-05 -3.399343e-05 -343.98148 0 761700 -343.98148 -343.98148 1.4088566e-07 5.5589254e-07 2.8293942e-07 -4.1617499e-07 -343.98148 0 761773 -343.98148 -343.98148 -3.953966e-09 3.1789277e-08 -3.5939756e-08 -7.7114192e-09 -343.98148 0 Loop time of 0.270933 on 1 procs for 618 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 = -343.979825757 -343.981475744 -343.981475744 Force two-norm initial, final = 0.78895 6.53165e-11 Force max component initial, final = 0.581298 4.44902e-11 Final line search alpha, max atom move = 1 4.44902e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20102 | 0.20102 | 0.20102 | 0.0 | 74.19 Neigh | 0.017484 | 0.017484 | 0.017484 | 0.0 | 6.45 Comm | 0.015245 | 0.015245 | 0.015245 | 0.0 | 5.63 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.08 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.18 Other | | 0.03649 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 761773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761773 -343.99146 -343.99146 -181.95576 173.21673 -422.85126 -296.23276 -343.99146 0 761800 -343.99241 -343.99241 -46.290948 -50.659398 -45.521485 -42.691962 -343.99241 0 761900 -343.99246 -343.99246 -0.32577057 -0.53520102 -0.35084687 -0.091263818 -343.99246 0 762000 -343.99246 -343.99246 0.0052516245 0.96410181 -0.59548073 -0.35286621 -343.99246 0 762100 -343.99246 -343.99246 -0.034842243 -0.17075018 0.004119453 0.062103994 -343.99246 0 762200 -343.99246 -343.99246 0.0014707449 0.0021331588 0.0035613959 -0.0012823199 -343.99246 0 762300 -343.99246 -343.99246 0.00031769443 -0.0001674445 0.00028686377 0.00083366403 -343.99246 0 762346 -343.99246 -343.99246 4.8753832e-05 5.4295225e-05 -0.00021391649 0.00030588276 -343.99246 0 Loop time of 0.283273 on 1 procs for 573 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 = -343.991463653 -343.992458895 -343.992458895 Force two-norm initial, final = 0.682947 5.50201e-07 Force max component initial, final = 0.523253 3.78491e-07 Final line search alpha, max atom move = 1 3.78491e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22048 | 0.22048 | 0.22048 | 0.0 | 77.83 Neigh | 0.011683 | 0.011683 | 0.011683 | 0.0 | 4.12 Comm | 0.012442 | 0.012442 | 0.012442 | 0.0 | 4.39 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.09 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.23 Other | | 0.03777 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 762346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762346 -343.97775 -343.97775 35.04462 448.04757 -348.60443 5.690725 -343.97775 0 762400 -343.97849 -343.97849 -6.6412928 7.619942 -16.827787 -10.716034 -343.97849 0 762500 -343.9785 -343.9785 -0.99183384 -1.5886323 -2.2275515 0.84068224 -343.9785 0 762600 -343.97851 -343.97851 -0.60284496 -0.23990676 -0.08854079 -1.4800873 -343.97851 0 762700 -343.97851 -343.97851 -0.052820973 0.033326211 -0.0095103218 -0.18227881 -343.97851 0 762800 -343.97851 -343.97851 0.022562211 -0.079502346 0.058429649 0.088759328 -343.97851 0 762900 -343.97851 -343.97851 0.03038197 0.016826769 -0.023338937 0.097658079 -343.97851 0 763000 -343.97851 -343.97851 0.1630954 0.25442774 0.15190557 0.082952886 -343.97851 0 763100 -343.97851 -343.97851 0.0018074387 -0.029146289 0.0069051757 0.027663429 -343.97851 0 763128 -343.97851 -343.97851 0.0021532888 -0.006383182 0.012910247 -6.7199054e-05 -343.97851 0 Loop time of 0.490354 on 1 procs for 782 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.977746151 -343.97850693 -343.97850693 Force two-norm initial, final = 0.707899 1.81242e-05 Force max component initial, final = 0.554353 1.59813e-05 Final line search alpha, max atom move = 1 1.59813e-05 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39103 | 0.39103 | 0.39103 | 0.0 | 79.74 Neigh | 0.016183 | 0.016183 | 0.016183 | 0.0 | 3.30 Comm | 0.026425 | 0.026425 | 0.026425 | 0.0 | 5.39 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.05 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.16 Other | | 0.05566 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 65 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763128 -343.93295 -343.93295 314.90504 762.08652 -260.43676 443.06535 -343.93295 0 763200 -343.93572 -343.93572 2.9608517 6.8315608 -2.1760764 4.2270708 -343.93572 0 763300 -343.93576 -343.93576 -1.4436207 0.2093118 -3.3989686 -1.1412051 -343.93576 0 763400 -343.93577 -343.93577 -3.7921867 -1.2283444 -6.0609353 -4.0872805 -343.93577 0 763500 -343.93577 -343.93577 -0.014496358 -0.31319177 0.060171061 0.20953164 -343.93577 0 763600 -343.93577 -343.93577 0.080033745 0.07169564 0.11281468 0.055590921 -343.93577 0 763700 -343.93577 -343.93577 0.045571716 0.090201267 -0.025545895 0.072059775 -343.93577 0 763800 -343.93577 -343.93577 0.13114554 0.07590235 0.13359807 0.18393621 -343.93577 0 763900 -343.93577 -343.93577 -0.0017689476 0.0081585282 -0.040527155 0.027061784 -343.93577 0 764000 -343.93577 -343.93577 0.00067468174 0.00037255806 0.0009673105 0.00068417666 -343.93577 0 764100 -343.93577 -343.93577 -4.5603369e-06 3.3785672e-06 -8.6808191e-06 -8.3787587e-06 -343.93577 0 764200 -343.93577 -343.93577 -1.1871111e-08 -1.1254825e-08 -2.20208e-08 -2.3377073e-09 -343.93577 0 764258 -343.93577 -343.93577 3.0065068e-08 -4.8615881e-09 2.7306724e-08 6.7750069e-08 -343.93577 0 Loop time of 1.07399 on 1 procs for 1130 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.932951902 -343.935770617 -343.935770617 Force two-norm initial, final = 1.15499 9.13309e-11 Force max component initial, final = 0.942922 8.38394e-11 Final line search alpha, max atom move = 1 8.38394e-11 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83522 | 0.83522 | 0.83522 | 0.0 | 77.77 Neigh | 0.072945 | 0.072945 | 0.072945 | 0.0 | 6.79 Comm | 0.040134 | 0.040134 | 0.040134 | 0.0 | 3.74 Output | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.03 Modify | 0.001287 | 0.001287 | 0.001287 | 0.0 | 0.12 Other | | 0.1241 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764258 -343.85895 -343.85895 488.24087 873.57467 -192.20201 783.34996 -343.85895 0 764300 -343.86463 -343.86463 -7.5670737 -12.265836 -1.6777228 -8.757662 -343.86463 0 764400 -343.86481 -343.86481 2.8949963 3.2523658 -0.45910576 5.8917288 -343.86481 0 764500 -343.86482 -343.86482 -0.38957123 1.4047767 -2.2941907 -0.2792996 -343.86482 0 764600 -343.86483 -343.86483 0.0030621127 -0.040173835 -0.090158133 0.13951831 -343.86483 0 764700 -343.86483 -343.86483 -0.015348753 -0.061771991 0.0216143 -0.0058885673 -343.86483 0 764800 -343.86483 -343.86483 -0.0038324188 -0.0044978105 -0.0059815201 -0.0010179259 -343.86483 0 764900 -343.86483 -343.86483 -1.5098414e-05 -4.5918615e-05 -3.9206662e-05 3.9830034e-05 -343.86483 0 765000 -343.86483 -343.86483 1.3611021e-06 -9.4714458e-06 1.1505968e-05 2.0487844e-06 -343.86483 0 765100 -343.86483 -343.86483 -2.2760153e-09 1.3775784e-10 -1.4138239e-09 -5.5519797e-09 -343.86483 0 765200 -343.86483 -343.86483 9.0367669e-09 1.6748803e-08 1.5228048e-08 -4.866551e-09 -343.86483 0 765252 -343.86483 -343.86483 -4.0422739e-09 -3.2777062e-09 -5.3246719e-09 -3.5244434e-09 -343.86483 0 Loop time of 0.618193 on 1 procs for 994 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 = -343.858950934 -343.864825663 -343.864825663 Force two-norm initial, final = 1.50198 9.08048e-12 Force max component initial, final = 1.08111 6.59531e-12 Final line search alpha, max atom move = 1 6.59531e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46285 | 0.46285 | 0.46285 | 0.0 | 74.87 Neigh | 0.036493 | 0.036493 | 0.036493 | 0.0 | 5.90 Comm | 0.029245 | 0.029245 | 0.029245 | 0.0 | 4.73 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.05 Modify | 0.0013564 | 0.0013564 | 0.0013564 | 0.0 | 0.22 Other | | 0.08791 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765252 -343.76703 -343.76703 487.62848 706.14212 -150.44266 907.18599 -343.76703 0 765300 -343.77415 -343.77415 -16.434052 -10.459014 -21.923665 -16.919478 -343.77415 0 765400 -343.77433 -343.77433 3.3078493 1.2322767 5.6579646 3.0333067 -343.77433 0 765500 -343.77434 -343.77434 -0.010047744 0.046263931 0.075065296 -0.15147246 -343.77434 0 765600 -343.77434 -343.77434 -0.34434266 -0.69940792 -0.25743792 -0.076182152 -343.77434 0 765700 -343.77434 -343.77434 -0.0046765362 0.0042292608 0.0047871585 -0.023046028 -343.77434 0 765800 -343.77434 -343.77434 -0.0058456239 -0.0098901561 -0.0065967806 -0.0010499351 -343.77434 0 765828 -343.77434 -343.77434 -0.001268072 0.0096969943 -0.011196491 -0.002304719 -343.77434 0 Loop time of 0.371009 on 1 procs for 576 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 = -343.767027534 -343.774336126 -343.774336126 Force two-norm initial, final = 1.4753 1.8769e-05 Force max component initial, final = 1.12311 1.38722e-05 Final line search alpha, max atom move = 1 1.38722e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26735 | 0.26735 | 0.26735 | 0.0 | 72.06 Neigh | 0.032497 | 0.032497 | 0.032497 | 0.0 | 8.76 Comm | 0.018601 | 0.018601 | 0.018601 | 0.0 | 5.01 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.08 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.19 Other | | 0.05157 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 112 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 : 765828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765828 -343.66502 -343.66502 297.73639 174.48199 -115.59315 834.32034 -343.66502 0 765900 -343.67087 -343.67087 -3.1650586 -4.6923846 -4.5738721 -0.22891905 -343.67087 0 766000 -343.67094 -343.67094 -1.5106698 -0.25804683 -3.7488452 -0.52511743 -343.67094 0 766100 -343.67095 -343.67095 -0.058186582 0.001675475 0.2754207 -0.45165592 -343.67095 0 766200 -343.67095 -343.67095 0.034584922 0.042644594 0.022036961 0.039073209 -343.67095 0 766226 -343.67095 -343.67095 0.0012676571 0.00050255723 0.0020743425 0.0012260715 -343.67095 0 Loop time of 0.292328 on 1 procs for 398 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.66501839 -343.670946639 -343.670946639 Force two-norm initial, final = 1.11006 5.80476e-06 Force max component initial, final = 1.0333 2.57001e-06 Final line search alpha, max atom move = 1 2.57001e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17554 | 0.17554 | 0.17554 | 0.0 | 60.05 Neigh | 0.057026 | 0.057026 | 0.057026 | 0.0 | 19.51 Comm | 0.013902 | 0.013902 | 0.013902 | 0.0 | 4.76 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.05 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.15 Other | | 0.04527 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 121 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766226 -343.54731 -343.54731 28.132492 -496.30698 -101.06271 681.76716 -343.54731 0 766300 -343.55126 -343.55126 -4.0146981 -22.916687 2.2710565 8.601536 -343.55126 0 766400 -343.5513 -343.5513 8.5289383 8.2729863 12.799115 4.5147138 -343.5513 0 766500 -343.55131 -343.55131 -0.73427708 -1.1040786 0.55233323 -1.6510858 -343.55131 0 766600 -343.55131 -343.55131 -0.044972143 0.085815569 0.0072837782 -0.22801577 -343.55131 0 766700 -343.55131 -343.55131 -4.9477886e-05 -0.0023650692 0.0017228076 0.00049382786 -343.55131 0 766800 -343.55131 -343.55131 -3.6096491e-05 5.0955082e-05 -9.6391483e-05 -6.2853072e-05 -343.55131 0 766900 -343.55131 -343.55131 -8.4955061e-06 -1.2644716e-05 -9.4846446e-06 -3.3571574e-06 -343.55131 0 766945 -343.55131 -343.55131 -5.3973523e-08 -1.525155e-07 -2.9398567e-07 2.845806e-07 -343.55131 0 Loop time of 0.60609 on 1 procs for 719 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.547314826 -343.551305842 -343.551305842 Force two-norm initial, final = 1.08149 1.92929e-09 Force max component initial, final = 0.844553 4.48073e-10 Final line search alpha, max atom move = 1 4.48073e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44849 | 0.44849 | 0.44849 | 0.0 | 74.00 Neigh | 0.030663 | 0.030663 | 0.030663 | 0.0 | 5.06 Comm | 0.034179 | 0.034179 | 0.034179 | 0.0 | 5.64 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.04 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.13 Other | | 0.09169 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 101 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766945 -343.41376 -343.41376 -118.2221 -866.98682 -114.24952 626.57005 -343.41376 0 767000 -343.41718 -343.41718 0.46968734 5.6085008 8.6147036 -12.814142 -343.41718 0 767100 -343.41728 -343.41728 3.0688486 -9.4640008 15.526732 3.1438144 -343.41728 0 767200 -343.41728 -343.41728 -0.63916064 -0.63766184 0.35350477 -1.6333248 -343.41728 0 767300 -343.41728 -343.41728 -1.0287184 -1.281438 -1.3310499 -0.47366728 -343.41728 0 767400 -343.41728 -343.41728 -0.052059045 -0.12147056 -0.042852329 0.0081457488 -343.41728 0 767500 -343.41728 -343.41728 -0.02207175 -0.043596077 -0.0034546723 -0.0191645 -343.41728 0 767521 -343.41728 -343.41728 0.0068100642 0.0070107172 0.012583235 0.00083624043 -343.41728 0 Loop time of 0.593468 on 1 procs for 576 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.413757653 -343.417282499 -343.417282499 Force two-norm initial, final = 1.35093 1.9603e-05 Force max component initial, final = 1.07399 1.55822e-05 Final line search alpha, max atom move = 1 1.55822e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41027 | 0.41027 | 0.41027 | 0.0 | 69.13 Neigh | 0.054955 | 0.054955 | 0.054955 | 0.0 | 9.26 Comm | 0.013099 | 0.013099 | 0.013099 | 0.0 | 2.21 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.09 Other | | 0.1145 | | | 19.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 767521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767521 -343.27868 -343.27868 -64.988677 -799.41197 -109.07945 713.52538 -343.27868 0 767600 -343.28277 -343.28277 4.9993938 7.1604264 3.0770417 4.7607133 -343.28277 0 767700 -343.28283 -343.28283 -0.49545754 -0.30159947 0.067346832 -1.25212 -343.28283 0 767800 -343.28283 -343.28283 4.7252582 4.0045812 6.4506583 3.7205349 -343.28283 0 767900 -343.28283 -343.28283 0.11641839 0.068846901 0.17174991 0.10865837 -343.28283 0 768000 -343.28283 -343.28283 0.026068706 -0.053100306 0.008247687 0.12305874 -343.28283 0 768100 -343.28283 -343.28283 0.01590266 0.070676363 -0.040249664 0.017281281 -343.28283 0 768200 -343.28283 -343.28283 0.02046966 0.0254221 -0.015531243 0.051518123 -343.28283 0 768300 -343.28283 -343.28283 -0.0091032872 0.0071197435 0.022532063 -0.056961668 -343.28283 0 768400 -343.28283 -343.28283 -2.2423822e-05 9.4530696e-05 -0.00016429833 2.4961689e-06 -343.28283 0 768500 -343.28283 -343.28283 6.0076002e-07 7.5068195e-07 4.967825e-07 5.5481561e-07 -343.28283 0 768594 -343.28283 -343.28283 -8.016932e-08 -4.5463267e-08 -9.2930388e-08 -1.0211431e-07 -343.28283 0 Loop time of 0.555078 on 1 procs for 1073 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.278678121 -343.282827002 -343.282827002 Force two-norm initial, final = 1.35626 1.80544e-10 Force max component initial, final = 0.990162 1.26411e-10 Final line search alpha, max atom move = 1 1.26411e-10 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42213 | 0.42213 | 0.42213 | 0.0 | 76.05 Neigh | 0.03075 | 0.03075 | 0.03075 | 0.0 | 5.54 Comm | 0.025423 | 0.025423 | 0.025423 | 0.0 | 4.58 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.05 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.20 Other | | 0.07537 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 768594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768594 -343.26418 -343.26418 12.541749 -41.025861 -48.427488 127.0786 -343.26418 0 768600 -343.26427 -343.26427 -17.968649 4.2509375 -26.231646 -31.925238 -343.26427 0 768700 -343.2643 -343.2643 0.91374872 2.8520053 -1.7139784 1.6032192 -343.2643 0 768800 -343.2643 -343.2643 -0.30889549 -0.71658982 -0.12779385 -0.082302803 -343.2643 0 768900 -343.2643 -343.2643 -0.18375686 0.010614016 -0.37589255 -0.18599204 -343.2643 0 769000 -343.2643 -343.2643 -0.0085077142 0.048338764 -0.0821582 0.0082962942 -343.2643 0 769100 -343.2643 -343.2643 0.002829086 0.0044072426 0.0012983263 0.0027816889 -343.2643 0 769200 -343.2643 -343.2643 3.7440049e-08 3.5468125e-07 2.7226602e-07 -5.1462712e-07 -343.2643 0 769300 -343.2643 -343.2643 -1.6404581e-09 -6.3135005e-09 3.6959358e-09 -2.3038095e-09 -343.2643 0 769307 -343.2643 -343.2643 8.62181e-09 1.7648117e-08 4.3889065e-09 3.8284069e-09 -343.2643 0 Loop time of 0.595335 on 1 procs for 713 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.264181287 -343.264300116 -343.264300116 Force two-norm initial, final = 0.18078 2.47519e-11 Force max component initial, final = 0.157395 2.18594e-11 Final line search alpha, max atom move = 1 2.18594e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44962 | 0.44962 | 0.44962 | 0.0 | 75.52 Neigh | 0.010092 | 0.010092 | 0.010092 | 0.0 | 1.70 Comm | 0.027622 | 0.027622 | 0.027622 | 0.0 | 4.64 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.05 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.12 Other | | 0.107 | | | 17.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 769307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769307 -343.13526 -343.13526 62.205299 -577.46996 -68.941449 833.02731 -343.13526 0 769400 -343.14025 -343.14025 -10.16968 -11.043085 -12.184494 -7.281462 -343.14025 0 769500 -343.14028 -343.14028 0.71145951 0.75379165 0.85434732 0.52623956 -343.14028 0 769600 -343.14029 -343.14029 0.078081998 -0.0016205725 -0.0088840085 0.24475057 -343.14029 0 769700 -343.14029 -343.14029 -0.069324185 -0.21717049 0.01094529 -0.0017473507 -343.14029 0 769800 -343.14029 -343.14029 -2.2234724e-06 -0.00010688342 0.00021099066 -0.00011077766 -343.14029 0 769900 -343.14029 -343.14029 7.0888452e-08 4.4568462e-06 7.1204029e-06 -1.1364584e-05 -343.14029 0 769903 -343.14029 -343.14029 -3.2311732e-06 3.2926184e-05 -2.8171469e-05 -1.4448235e-05 -343.14029 0 Loop time of 0.41025 on 1 procs for 596 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.135263978 -343.140287092 -343.140287092 Force two-norm initial, final = 1.2886 5.9067e-08 Force max component initial, final = 1.03178 4.08079e-08 Final line search alpha, max atom move = 1 4.08079e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27956 | 0.27956 | 0.27956 | 0.0 | 68.14 Neigh | 0.067432 | 0.067432 | 0.067432 | 0.0 | 16.44 Comm | 0.017301 | 0.017301 | 0.017301 | 0.0 | 4.22 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.05 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.14 Other | | 0.04519 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769903 -343.03098 -343.03098 147.80584 -378.37347 -32.835639 854.62662 -343.03098 0 770000 -343.03595 -343.03595 -7.4296967 -3.9931839 -4.3233426 -13.972564 -343.03595 0 770100 -343.036 -343.036 0.6374183 0.46988824 1.1207582 0.32160842 -343.036 0 770200 -343.036 -343.036 0.45407879 0.21557333 0.7284362 0.41822683 -343.036 0 770300 -343.036 -343.036 -0.023187744 -0.073454729 -0.010023011 0.013914509 -343.036 0 770399 -343.036 -343.036 0.030096345 0.019074229 0.041106137 0.03010867 -343.036 0 Loop time of 0.457205 on 1 procs for 496 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.030980005 -343.035999263 -343.035999263 Force two-norm initial, final = 1.19197 8.2775e-05 Force max component initial, final = 1.05863 5.09232e-05 Final line search alpha, max atom move = 1 5.09232e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34763 | 0.34763 | 0.34763 | 0.0 | 76.03 Neigh | 0.029764 | 0.029764 | 0.029764 | 0.0 | 6.51 Comm | 0.021122 | 0.021122 | 0.021122 | 0.0 | 4.62 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.04 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.12 Other | | 0.05795 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770399 -342.9492 -342.9492 181.36581 -246.97804 -7.6958567 798.77133 -342.9492 0 770400 -342.94953 -342.94953 -313.28426 -397.22548 -292.29527 -250.33203 -342.94953 0 770500 -342.95339 -342.95339 -32.637642 -62.216761 -24.574891 -11.121275 -342.95339 0 770600 -342.95348 -342.95348 -0.74863168 -0.75520205 -0.74751784 -0.74317514 -342.95348 0 770700 -342.95348 -342.95348 1.3050853 0.5348558 1.6032338 1.7771663 -342.95348 0 770800 -342.95348 -342.95348 -0.57398755 -1.0759836 -0.21216608 -0.43381299 -342.95348 0 770900 -342.95348 -342.95348 0.00096823365 0.0078186506 0.011599782 -0.016513732 -342.95348 0 771000 -342.95348 -342.95348 8.3648071e-06 5.0513768e-05 6.2735277e-05 -8.8154624e-05 -342.95348 0 771100 -342.95348 -342.95348 1.1973935e-05 1.5037491e-05 1.73616e-05 3.5227136e-06 -342.95348 0 771200 -342.95348 -342.95348 2.1025972e-08 1.6358734e-08 2.2741306e-08 2.3977876e-08 -342.95348 0 771300 -342.95348 -342.95348 -5.3334662e-09 -1.537432e-08 3.3074134e-09 -3.9334924e-09 -342.95348 0 771400 -342.95348 -342.95348 1.8331932e-08 2.526415e-08 6.7454556e-09 2.298619e-08 -342.95348 0 771500 -342.95348 -342.95348 -1.6542432e-10 1.7493435e-09 1.652782e-09 -3.8983984e-09 -342.95348 0 771578 -342.95348 -342.95348 2.0512385e-09 1.0593266e-09 3.1310171e-09 1.9633719e-09 -342.95348 0 Loop time of 0.817073 on 1 procs for 1179 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.949203853 -342.953482948 -342.953482948 Force two-norm initial, final = 1.06798 4.91814e-12 Force max component initial, final = 0.989633 3.87973e-12 Final line search alpha, max atom move = 1 3.87973e-12 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61327 | 0.61327 | 0.61327 | 0.0 | 75.06 Neigh | 0.069803 | 0.069803 | 0.069803 | 0.0 | 8.54 Comm | 0.026789 | 0.026789 | 0.026789 | 0.0 | 3.28 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.04 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.13 Other | | 0.1058 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771578 -342.88871 -342.88871 189.47134 -138.24179 8.2476966 698.40813 -342.88871 0 771600 -342.89157 -342.89157 -41.363439 -46.16701 7.4382937 -85.361601 -342.89157 0 771700 -342.89191 -342.89191 2.2319957 8.9772719 -3.838722 1.5574373 -342.89191 0 771800 -342.89194 -342.89194 0.38039527 0.37163887 0.43676921 0.33277774 -342.89194 0 771900 -342.89194 -342.89194 0.062232319 0.044914324 0.090788609 0.050994025 -342.89194 0 772000 -342.89194 -342.89194 0.027508263 0.020533363 0.05671155 0.0052798765 -342.89194 0 772100 -342.89194 -342.89194 0.0023531414 0.0023928141 0.01262204 -0.0079554298 -342.89194 0 772200 -342.89194 -342.89194 -0.003717335 -0.0051782291 -0.0025467718 -0.0034270042 -342.89194 0 772300 -342.89194 -342.89194 6.1798726e-05 3.3872106e-05 7.6721291e-05 7.4802782e-05 -342.89194 0 772400 -342.89194 -342.89194 5.6768581e-09 1.1933279e-07 2.3052593e-07 -3.3282814e-07 -342.89194 0 772430 -342.89194 -342.89194 -1.0082956e-07 -3.9475653e-07 -3.7226865e-08 1.2949471e-07 -342.89194 0 Loop time of 0.412906 on 1 procs for 852 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 = -342.888711143 -342.891942005 -342.891942005 Force two-norm initial, final = 0.910825 5.17882e-10 Force max component initial, final = 0.865479 4.89362e-10 Final line search alpha, max atom move = 1 4.89362e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31435 | 0.31435 | 0.31435 | 0.0 | 76.13 Neigh | 0.030317 | 0.030317 | 0.030317 | 0.0 | 7.34 Comm | 0.016985 | 0.016985 | 0.016985 | 0.0 | 4.11 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.08 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.19 Other | | 0.05015 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 772430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772430 -342.84666 -342.84666 167.63522 -66.099425 14.019332 554.98575 -342.84666 0 772500 -342.84865 -342.84865 4.4252378 7.9292178 -0.042404844 5.3889006 -342.84865 0 772600 -342.84869 -342.84869 0.89753746 0.65513614 1.5198751 0.51760117 -342.84869 0 772700 -342.84869 -342.84869 0.26014949 0.27865252 0.0989161 0.40287984 -342.84869 0 772800 -342.84869 -342.84869 0.30568402 0.19487746 1.0657092 -0.34353459 -342.84869 0 772900 -342.84869 -342.84869 0.0055794242 0.074424135 0.053297886 -0.11098375 -342.84869 0 773000 -342.84869 -342.84869 0.01541002 0.0090273737 0.032145267 0.0050574198 -342.84869 0 773100 -342.84869 -342.84869 0.0014024767 0.008936301 -0.006095714 0.001366843 -342.84869 0 773200 -342.84869 -342.84869 -0.021171309 -0.014529947 -0.029431062 -0.019552917 -342.84869 0 773300 -342.84869 -342.84869 -0.00028085686 -0.00031749536 -0.0002833231 -0.00024175211 -342.84869 0 773400 -342.84869 -342.84869 -4.3527249e-07 -3.0373308e-06 1.0908783e-06 6.4063503e-07 -342.84869 0 773500 -342.84869 -342.84869 1.2749246e-08 -5.9344588e-08 1.5797885e-08 8.1794442e-08 -342.84869 0 773580 -342.84869 -342.84869 2.9112702e-08 3.932351e-08 1.7282992e-08 3.0731603e-08 -342.84869 0 Loop time of 0.618274 on 1 procs for 1150 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.846664723 -342.848694695 -342.848694695 Force two-norm initial, final = 0.71575 6.58279e-11 Force max component initial, final = 0.687898 4.87537e-11 Final line search alpha, max atom move = 1 4.87537e-11 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49102 | 0.49102 | 0.49102 | 0.0 | 79.42 Neigh | 0.028353 | 0.028353 | 0.028353 | 0.0 | 4.59 Comm | 0.030642 | 0.030642 | 0.030642 | 0.0 | 4.96 Output | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.08 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.17 Other | | 0.06675 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773580 -342.81979 -342.81979 129.02282 -23.100813 14.862267 395.307 -342.81979 0 773600 -342.82072 -342.82072 -3.312421 2.2565341 8.0660814 -20.259878 -342.82072 0 773700 -342.82084 -342.82084 2.1585781 4.2260993 -0.46531783 2.7149527 -342.82084 0 773800 -342.82084 -342.82084 -0.5322814 -0.10195016 -0.51494444 -0.9799496 -342.82084 0 773900 -342.82084 -342.82084 0.49568085 0.35062774 0.66720258 0.46921223 -342.82084 0 774000 -342.82084 -342.82084 -0.74722922 -0.77666217 -0.82148332 -0.64354216 -342.82084 0 774100 -342.82084 -342.82084 -0.049927847 0.050088041 -0.10467222 -0.095199368 -342.82084 0 774200 -342.82084 -342.82084 -0.41130447 -0.31907575 -0.4302405 -0.48459716 -342.82084 0 774300 -342.82084 -342.82084 -0.50671183 -0.020543486 -0.74242047 -0.75717152 -342.82084 0 774400 -342.82084 -342.82084 0.076131162 0.10467608 0.077179455 0.046537949 -342.82084 0 774500 -342.82084 -342.82084 0.0026298229 -0.014001075 0.0040744383 0.017816105 -342.82084 0 774600 -342.82084 -342.82084 0.0071537128 0.0098416275 0.0060245837 0.0055949274 -342.82084 0 774700 -342.82084 -342.82084 2.6160133e-06 5.0786667e-05 1.3523442e-05 -5.6462069e-05 -342.82084 0 774800 -342.82084 -342.82084 -1.7881086e-08 -1.1207464e-08 -2.1531606e-08 -2.0904188e-08 -342.82084 0 774900 -342.82084 -342.82084 4.6806167e-09 2.2621302e-09 3.4958632e-09 8.2838566e-09 -342.82084 0 775000 -342.82084 -342.82084 9.5254144e-10 1.7333481e-09 -1.6727542e-09 2.7970304e-09 -342.82084 0 775046 -342.82084 -342.82084 -1.325493e-09 6.537524e-09 -3.0292507e-09 -7.4847521e-09 -342.82084 0 Loop time of 0.860085 on 1 procs for 1466 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.819787387 -342.820844112 -342.820844112 Force two-norm initial, final = 0.507836 1.29547e-11 Force max component initial, final = 0.490071 9.27885e-12 Final line search alpha, max atom move = 1 9.27885e-12 Iterations, force evaluations = 1466 2932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68591 | 0.68591 | 0.68591 | 0.0 | 79.75 Neigh | 0.022483 | 0.022483 | 0.022483 | 0.0 | 2.61 Comm | 0.029317 | 0.029317 | 0.029317 | 0.0 | 3.41 Output | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.07 Modify | 0.0092301 | 0.0092301 | 0.0092301 | 0.0 | 1.07 Other | | 0.1126 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 775046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775046 -342.80584 -342.80584 78.720844 -1.576548 11.766606 225.97247 -342.80584 0 775100 -342.80621 -342.80621 -30.702348 -29.407842 -36.944776 -25.754427 -342.80621 0 775200 -342.80622 -342.80622 -3.2158113 -1.1539283 -4.9115951 -3.5819106 -342.80622 0 775300 -342.80622 -342.80622 -3.4879848 -0.79163024 -1.0687819 -8.6035422 -342.80622 0 775400 -342.80622 -342.80622 -0.5368747 -0.5230337 -0.71974959 -0.36784081 -342.80622 0 775500 -342.80622 -342.80622 0.0011474615 0.00092719844 0.0014144269 0.0011007592 -342.80622 0 775600 -342.80622 -342.80622 3.0872923e-05 0.00027153558 -7.4114028e-05 -0.00010480278 -342.80622 0 775603 -342.80622 -342.80622 1.0557514e-06 0.00018637389 -0.00012532068 -5.7885957e-05 -342.80622 0 Loop time of 0.267934 on 1 procs for 557 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.805837735 -342.806221686 -342.806221686 Force two-norm initial, final = 0.291008 2.93272e-07 Force max component initial, final = 0.280183 2.31107e-07 Final line search alpha, max atom move = 1 2.31107e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19782 | 0.19782 | 0.19782 | 0.0 | 73.83 Neigh | 0.029732 | 0.029732 | 0.029732 | 0.0 | 11.10 Comm | 0.010128 | 0.010128 | 0.010128 | 0.0 | 3.78 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.07 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.18 Other | | 0.02958 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 775603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775603 -342.80334 -342.80334 16.609231 1.164852 2.8170447 45.845795 -342.80334 0 775700 -342.80342 -342.80342 3.0533659 3.1809438 4.4627227 1.5164312 -342.80342 0 775800 -342.80342 -342.80342 0.17294489 0.45691256 0.09679203 -0.034869908 -342.80342 0 775900 -342.80342 -342.80342 -0.19135186 -0.34461326 -0.1978956 -0.031546705 -342.80342 0 776000 -342.80342 -342.80342 0.60275136 0.6768876 0.43263339 0.69873309 -342.80342 0 776100 -342.80342 -342.80342 0.10456158 0.15015569 0.15942824 0.0041007992 -342.80342 0 776200 -342.80342 -342.80342 0.073419998 0.082812608 0.079591594 0.057855793 -342.80342 0 776300 -342.80342 -342.80342 0.033105382 0.067469059 0.062055024 -0.030207939 -342.80342 0 776400 -342.80342 -342.80342 0.00032127053 0.0018062947 -0.00028457924 -0.0005579039 -342.80342 0 776500 -342.80342 -342.80342 0.00011872704 -0.0003543295 9.844297e-05 0.00061206766 -342.80342 0 776600 -342.80342 -342.80342 1.9178633e-07 -3.2858671e-06 1.3295105e-08 3.847931e-06 -342.80342 0 776700 -342.80342 -342.80342 -8.2711169e-09 -4.4169676e-09 -1.2115968e-08 -8.2804153e-09 -342.80342 0 776800 -342.80342 -342.80342 1.6673628e-10 -4.1100644e-09 4.1433077e-09 4.6696553e-10 -342.80342 0 776900 -342.80342 -342.80342 -2.1379852e-09 -2.1060658e-09 -5.301192e-10 -3.7777708e-09 -342.80342 0 777000 -342.80342 -342.80342 6.3980655e-10 1.7080905e-09 1.4777263e-09 -1.2663971e-09 -342.80342 0 777031 -342.80342 -342.80342 -1.3790802e-10 -2.7469199e-10 -7.2637342e-10 5.8734136e-10 -342.80342 0 Loop time of 0.90051 on 1 procs for 1428 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.803338494 -342.80342478 -342.80342478 Force two-norm initial, final = 0.0676004 1.57533e-12 Force max component initial, final = 0.0568491 9.00723e-13 Final line search alpha, max atom move = 1 9.00723e-13 Iterations, force evaluations = 1428 2856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74966 | 0.74966 | 0.74966 | 0.0 | 83.25 Neigh | 0.0068688 | 0.0068688 | 0.0068688 | 0.0 | 0.76 Comm | 0.034352 | 0.034352 | 0.034352 | 0.0 | 3.81 Output | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.06 Modify | 0.0015125 | 0.0015125 | 0.0015125 | 0.0 | 0.17 Other | | 0.1076 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 777031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777031 -342.81194 -342.81194 -47.904271 -1.4692603 -7.6313715 -134.61218 -342.81194 0 777100 -342.81211 -342.81211 2.6389397 2.5002747 3.6083985 1.808146 -342.81211 0 777200 -342.81212 -342.81212 0.37733008 0.21987884 0.27040654 0.64170485 -342.81212 0 777300 -342.81212 -342.81212 -0.17480747 0.0038440049 -0.3230762 -0.20519022 -342.81212 0 777400 -342.81212 -342.81212 -0.0073535286 -0.0095353784 0.0035659901 -0.016091198 -342.81212 0 777500 -342.81212 -342.81212 9.3202043e-05 0.00052962732 -0.0024866798 0.0022366586 -342.81212 0 777600 -342.81212 -342.81212 5.0140244e-05 2.1563395e-06 0.00024765385 -9.938946e-05 -342.81212 0 777700 -342.81212 -342.81212 -8.7995454e-07 -5.8200832e-07 -6.455858e-07 -1.4122695e-06 -342.81212 0 777770 -342.81212 -342.81212 3.9325499e-09 -3.9969165e-08 6.674299e-08 -1.4976175e-08 -342.81212 0 Loop time of 0.607878 on 1 procs for 739 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.811935144 -342.812117882 -342.812117882 Force two-norm initial, final = 0.175077 4.20453e-10 Force max component initial, final = 0.166923 1.27158e-10 Final line search alpha, max atom move = 1 1.27158e-10 Iterations, force evaluations = 739 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50546 | 0.50546 | 0.50546 | 0.0 | 83.15 Neigh | 0.012754 | 0.012754 | 0.012754 | 0.0 | 2.10 Comm | 0.029256 | 0.029256 | 0.029256 | 0.0 | 4.81 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.05 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.13 Other | | 0.05929 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 777770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777770 -342.83258 -342.83258 -100.33448 10.736034 -12.761111 -298.97836 -342.83258 0 777800 -342.83319 -342.83319 -46.802976 -87.040978 -12.847436 -40.520515 -342.83319 0 777900 -342.83324 -342.83324 1.0482396 0.86203032 1.531717 0.7509715 -342.83324 0 778000 -342.83324 -342.83324 -1.3969815 -1.9494358 -1.0286497 -1.212859 -342.83324 0 778100 -342.83324 -342.83324 -0.52779959 -0.34025193 -0.74196374 -0.50118309 -342.83324 0 778200 -342.83324 -342.83324 0.0090699276 -0.048745153 0.054395959 0.021558977 -342.83324 0 778300 -342.83324 -342.83324 0.0013758593 0.00021943074 0.0037177894 0.00019035775 -342.83324 0 778400 -342.83324 -342.83324 0.0026936821 0.0016662558 8.9226256e-05 0.0063255641 -342.83324 0 778500 -342.83324 -342.83324 2.2937036e-06 1.5212285e-05 -1.1923771e-05 3.592596e-06 -342.83324 0 778600 -342.83324 -342.83324 2.2871613e-07 1.7584695e-07 9.997519e-08 4.1032626e-07 -342.83324 0 778700 -342.83324 -342.83324 -3.0751854e-10 1.7473871e-09 1.0092542e-09 -3.679197e-09 -342.83324 0 778796 -342.83324 -342.83324 1.6641139e-10 -1.7087116e-09 -3.5644309e-10 2.5643889e-09 -342.83324 0 Loop time of 0.661283 on 1 procs for 1026 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.832583651 -342.833240704 -342.833240704 Force two-norm initial, final = 0.383933 4.2677e-12 Force max component initial, final = 0.370722 3.17977e-12 Final line search alpha, max atom move = 1 3.17977e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5007 | 0.5007 | 0.5007 | 0.0 | 75.72 Neigh | 0.020172 | 0.020172 | 0.020172 | 0.0 | 3.05 Comm | 0.043932 | 0.043932 | 0.043932 | 0.0 | 6.64 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.06 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.14 Other | | 0.09517 | | | 14.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 778796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778796 -342.86717 -342.86717 -138.39037 43.520661 -12.558156 -446.13361 -342.86717 0 778800 -342.86751 -342.86751 93.175013 187.70625 304.94135 -213.12255 -342.86751 0 778900 -342.8686 -342.8686 7.3928986 16.203098 0.15216139 5.8234364 -342.8686 0 779000 -342.86861 -342.86861 -0.62247044 -2.026869 1.0358371 -0.87637945 -342.86861 0 779100 -342.86861 -342.86861 -0.42627256 -0.37020885 0.03240563 -0.94101448 -342.86861 0 779182 -342.86861 -342.86861 7.8601046e-05 0.0020496797 0.00099896942 -0.0028128459 -342.86861 0 Loop time of 0.255101 on 1 procs for 386 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.867169933 -342.868607642 -342.868607642 Force two-norm initial, final = 0.574016 5.43209e-06 Force max component initial, final = 0.553124 3.48752e-06 Final line search alpha, max atom move = 1 3.48752e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19408 | 0.19408 | 0.19408 | 0.0 | 76.08 Neigh | 0.019857 | 0.019857 | 0.019857 | 0.0 | 7.78 Comm | 0.0070925 | 0.0070925 | 0.0070925 | 0.0 | 2.78 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.03 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.12 Other | | 0.03368 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 779182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779182 -342.91832 -342.91832 -160.10016 102.8421 -8.0060908 -575.13649 -342.91832 0 779200 -342.92043 -342.92043 -18.111532 1.3276176 -5.9484448 -49.71377 -342.92043 0 779300 -342.92073 -342.92073 4.3659984 -5.256286 5.7766875 12.577594 -342.92073 0 779400 -342.92076 -342.92076 -0.29584086 -1.0445463 -0.56214489 0.71916855 -342.92076 0 779500 -342.92076 -342.92076 0.32570023 0.31132043 0.36984835 0.29593191 -342.92076 0 779600 -342.92076 -342.92076 -0.088662186 -0.18296917 -0.071449399 -0.011567985 -342.92076 0 779700 -342.92076 -342.92076 0.088111035 0.09279801 0.12065289 0.050882206 -342.92076 0 779800 -342.92076 -342.92076 -0.015421364 -0.030129007 -0.029564672 0.013429587 -342.92076 0 779900 -342.92076 -342.92076 0.0094938089 0.018084556 -0.009258879 0.019655749 -342.92076 0 779999 -342.92076 -342.92076 0.0015566381 0.0013239828 0.0011848577 0.0021610739 -342.92076 0 Loop time of 0.439278 on 1 procs for 817 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.918324995 -342.92076429 -342.92076429 Force two-norm initial, final = 0.747194 3.48538e-06 Force max component initial, final = 0.712944 2.67906e-06 Final line search alpha, max atom move = 1 2.67906e-06 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3303 | 0.3303 | 0.3303 | 0.0 | 75.19 Neigh | 0.041464 | 0.041464 | 0.041464 | 0.0 | 9.44 Comm | 0.017307 | 0.017307 | 0.017307 | 0.0 | 3.94 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.08 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.19 Other | | 0.04903 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 779999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779999 -342.98926 -342.98926 -161.58946 192.70728 2.435934 -679.9116 -342.98926 0 780000 -342.98949 -342.98949 196.8984 318.55379 214.84432 57.297094 -342.98949 0 780100 -342.9927 -342.9927 1.9838787 7.8049068 -2.8793939 1.0261231 -342.9927 0 780200 -342.99277 -342.99277 -2.1447986 -3.014636 -1.8645973 -1.5551627 -342.99277 0 780300 -342.99277 -342.99277 2.1978625 3.6323298 2.1348769 0.82638086 -342.99277 0 780400 -342.99277 -342.99277 -0.17161395 -0.44510014 0.13516241 -0.20490412 -342.99277 0 780500 -342.99277 -342.99277 0.020771979 0.040447499 -0.015479757 0.037348194 -342.99277 0 780600 -342.99277 -342.99277 -0.044648054 0.047792887 -0.065862296 -0.11587475 -342.99277 0 780700 -342.99277 -342.99277 0.0093382086 -0.016891057 0.011221294 0.033684389 -342.99277 0 780800 -342.99277 -342.99277 -0.0014215249 0.0012800937 -0.0059939944 0.00044932609 -342.99277 0 780900 -342.99277 -342.99277 5.602412e-05 -0.00030709213 0.00070937787 -0.00023421338 -342.99277 0 781000 -342.99277 -342.99277 3.6808335e-05 4.2369052e-05 1.9139916e-05 4.8916038e-05 -342.99277 0 781100 -342.99277 -342.99277 4.6499093e-07 3.5971897e-07 4.7771123e-07 5.575426e-07 -342.99277 0 781200 -342.99277 -342.99277 8.47316e-09 3.4724401e-09 2.5559581e-08 -3.6125411e-09 -342.99277 0 781300 -342.99277 -342.99277 3.7159047e-09 5.8318481e-09 4.1798046e-09 1.1360613e-09 -342.99277 0 781344 -342.99277 -342.99277 -7.779317e-10 -4.2208106e-10 1.7756662e-10 -2.0892807e-09 -342.99277 0 Loop time of 0.8485 on 1 procs for 1345 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.989260177 -342.992770286 -342.992770286 Force two-norm initial, final = 0.902551 3.03235e-12 Force max component initial, final = 0.84265 2.58967e-12 Final line search alpha, max atom move = 1 2.58967e-12 Iterations, force evaluations = 1345 2690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65735 | 0.65735 | 0.65735 | 0.0 | 77.47 Neigh | 0.023114 | 0.023114 | 0.023114 | 0.0 | 2.72 Comm | 0.027607 | 0.027607 | 0.027607 | 0.0 | 3.25 Output | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.06 Modify | 0.0012946 | 0.0012946 | 0.0012946 | 0.0 | 0.15 Other | | 0.1386 | | | 16.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 781344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781344 -343.08209 -343.08209 -138.25221 309.42497 21.697645 -745.87926 -343.08209 0 781400 -343.08624 -343.08624 -7.2193939 9.3246905 -21.607831 -9.3750416 -343.08624 0 781500 -343.08643 -343.08643 3.6668727 10.098274 -4.767168 5.6695118 -343.08643 0 781600 -343.08644 -343.08644 -1.3477597 -0.088223285 0.044236761 -3.9992926 -343.08644 0 781700 -343.08644 -343.08644 -0.084235766 -0.080982793 -0.069810523 -0.10191398 -343.08644 0 781800 -343.08644 -343.08644 0.048887095 0.04798754 0.029654384 0.06901936 -343.08644 0 781900 -343.08644 -343.08644 0.0048845912 0.006826669 0.009133712 -0.0013066073 -343.08644 0 782000 -343.08644 -343.08644 6.9193721e-05 -0.00017081169 1.1428819e-05 0.00036696403 -343.08644 0 782100 -343.08644 -343.08644 4.2059903e-07 -1.6803989e-06 1.4725118e-06 1.4696841e-06 -343.08644 0 782185 -343.08644 -343.08644 -1.6468074e-07 -1.4014082e-07 -2.2015508e-07 -1.3374631e-07 -343.08644 0 Loop time of 0.894268 on 1 procs for 841 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.082093868 -343.086437814 -343.086437814 Force two-norm initial, final = 1.02943 3.63758e-10 Force max component initial, final = 0.924201 2.72755e-10 Final line search alpha, max atom move = 1 2.72755e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70364 | 0.70364 | 0.70364 | 0.0 | 78.68 Neigh | 0.075513 | 0.075513 | 0.075513 | 0.0 | 8.44 Comm | 0.04009 | 0.04009 | 0.04009 | 0.0 | 4.48 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.03 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.10 Other | | 0.07394 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 782185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782185 -343.19662 -343.19662 -85.310306 458.80894 49.485981 -764.22584 -343.19662 0 782200 -343.20052 -343.20052 177.11218 183.11111 212.40059 135.82484 -343.20052 0 782300 -343.2013 -343.2013 2.1108506 28.055196 -12.051712 -9.6709315 -343.2013 0 782400 -343.20136 -343.20136 19.153348 -1.2122636 30.991796 27.680511 -343.20136 0 782500 -343.20136 -343.20136 0.50404446 0.70126779 0.77747283 0.03339275 -343.20136 0 782600 -343.20136 -343.20136 -0.10519521 -0.28321753 -0.15127718 0.11890908 -343.20136 0 782700 -343.20136 -343.20136 -0.023226212 -0.039901034 -0.010916147 -0.018861456 -343.20136 0 782800 -343.20136 -343.20136 -0.026421483 -0.045228361 -0.027409689 -0.0066263978 -343.20136 0 782900 -343.20136 -343.20136 -0.02512144 -0.019363517 -0.013989668 -0.042011136 -343.20136 0 783000 -343.20136 -343.20136 -7.4815859e-05 0.00096869704 0.0015456816 -0.0027388262 -343.20136 0 783100 -343.20136 -343.20136 -2.2657425e-07 -1.0201185e-05 1.9983734e-05 -1.0462272e-05 -343.20136 0 783200 -343.20136 -343.20136 -1.467664e-08 -1.6778802e-09 -1.7381274e-08 -2.4970766e-08 -343.20136 0 783300 -343.20136 -343.20136 1.3260209e-08 3.9250971e-08 1.1846056e-08 -1.1316401e-08 -343.20136 0 783400 -343.20136 -343.20136 4.9468925e-09 6.7239178e-09 3.7055549e-09 4.4112047e-09 -343.20136 0 783498 -343.20136 -343.20136 5.9096939e-10 -1.9680473e-11 -1.5165515e-09 3.3091402e-09 -343.20136 0 Loop time of 1.41698 on 1 procs for 1313 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.196622278 -343.201360922 -343.201360922 Force two-norm initial, final = 1.13359 4.76027e-12 Force max component initial, final = 0.946736 4.10071e-12 Final line search alpha, max atom move = 1 4.10071e-12 Iterations, force evaluations = 1313 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0548 | 1.0548 | 1.0548 | 0.0 | 74.44 Neigh | 0.082868 | 0.082868 | 0.082868 | 0.0 | 5.85 Comm | 0.063294 | 0.063294 | 0.063294 | 0.0 | 4.47 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.03 Modify | 0.0014844 | 0.0014844 | 0.0014844 | 0.0 | 0.10 Other | | 0.2141 | | | 15.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8519 ave 8519 max 8519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8519 Ave neighs/atom = 73.4397 Neighbor list builds = 140 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 : 783498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783498 -343.32901 -343.32901 21.775885 686.22445 88.431343 -709.32814 -343.32901 0 783500 -343.32974 -343.32974 77.084565 2.919054 202.56528 25.76936 -343.32974 0 783600 -343.33337 -343.33337 0.28059276 -0.49600218 -1.4250779 2.7628584 -343.33337 0 783700 -343.33339 -343.33339 0.44568067 1.3189973 0.31155547 -0.29351076 -343.33339 0 783800 -343.33339 -343.33339 0.49982298 -0.42462642 2.0127978 -0.08870246 -343.33339 0 783900 -343.3334 -343.3334 -0.015059568 0.13462776 -0.10299674 -0.076809716 -343.3334 0 784000 -343.3334 -343.3334 0.089490265 0.13997971 0.072750561 0.055740521 -343.3334 0 784100 -343.3334 -343.3334 -0.076328154 -0.1739415 0.0067508993 -0.061793863 -343.3334 0 784200 -343.3334 -343.3334 0.16213001 0.18148752 0.15467996 0.15022254 -343.3334 0 784300 -343.3334 -343.3334 0.0046340486 0.0027536177 0.0059862164 0.0051623116 -343.3334 0 784400 -343.3334 -343.3334 4.4285508e-05 -0.00012814672 -0.00033199076 0.00059299401 -343.3334 0 784500 -343.3334 -343.3334 -5.6347708e-06 -3.8159393e-05 1.357433e-05 7.68075e-06 -343.3334 0 784600 -343.3334 -343.3334 -2.7465358e-07 -2.4656555e-07 -2.6323634e-07 -3.1415886e-07 -343.3334 0 784700 -343.3334 -343.3334 -4.2978942e-09 -9.640723e-09 -6.830963e-10 -2.5698633e-09 -343.3334 0 784800 -343.3334 -343.3334 -5.6605188e-09 -7.064604e-09 2.069838e-09 -1.1986791e-08 -343.3334 0 784885 -343.3334 -343.3334 1.0909078e-08 1.3376178e-08 -6.4596332e-09 2.5810689e-08 -343.3334 0 Loop time of 1.0545 on 1 procs for 1387 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.329007312 -343.333395042 -343.333395042 Force two-norm initial, final = 1.24941 3.70358e-11 Force max component initial, final = 0.878593 3.19854e-11 Final line search alpha, max atom move = 1 3.19854e-11 Iterations, force evaluations = 1387 2774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78817 | 0.78817 | 0.78817 | 0.0 | 74.74 Neigh | 0.091347 | 0.091347 | 0.091347 | 0.0 | 8.66 Comm | 0.0479 | 0.0479 | 0.0479 | 0.0 | 4.54 Output | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.04 Modify | 0.0014021 | 0.0014021 | 0.0014021 | 0.0 | 0.13 Other | | 0.1252 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784885 -343.47002 -343.47002 126.85803 882.89987 117.24808 -619.57385 -343.47002 0 784900 -343.47324 -343.47324 -25.018582 -34.927326 -10.057649 -30.070772 -343.47324 0 785000 -343.47366 -343.47366 0.52956486 4.5608196 -1.6301458 -1.3419792 -343.47366 0 785100 -343.4737 -343.4737 1.197627 1.0031367 1.4347419 1.1550023 -343.4737 0 785200 -343.4737 -343.4737 0.61430658 0.13330032 0.98856409 0.72105534 -343.4737 0 785300 -343.4737 -343.4737 -0.17154675 -0.47017796 0.29962907 -0.34409136 -343.4737 0 785400 -343.4737 -343.4737 -0.17944176 -0.11329166 -0.21561094 -0.20942269 -343.4737 0 785500 -343.4737 -343.4737 -0.053878073 -0.065353334 -0.079865285 -0.0164156 -343.4737 0 785600 -343.4737 -343.4737 0.17169253 0.25427275 0.23725907 0.023545773 -343.4737 0 785699 -343.4737 -343.4737 -0.00088369974 -0.0014149223 -8.0649452e-05 -0.0011555274 -343.4737 0 Loop time of 0.400879 on 1 procs for 814 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 = -343.470015186 -343.47369764 -343.47369764 Force two-norm initial, final = 1.35947 1.0597e-05 Force max component initial, final = 1.09355 2.72505e-06 Final line search alpha, max atom move = 1 2.72505e-06 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30077 | 0.30077 | 0.30077 | 0.0 | 75.03 Neigh | 0.032521 | 0.032521 | 0.032521 | 0.0 | 8.11 Comm | 0.018068 | 0.018068 | 0.018068 | 0.0 | 4.51 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.06 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.19 Other | | 0.04851 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785699 -343.60507 -343.60507 102.80731 798.81203 109.98956 -600.37964 -343.60507 0 785700 -343.60571 -343.60571 -196.48932 -118.68821 -309.41298 -161.36677 -343.60571 0 785800 -343.60862 -343.60862 10.797713 0.93766329 18.355105 13.100371 -343.60862 0 785900 -343.60864 -343.60864 -0.47941178 0.10012573 -0.19331769 -1.3450434 -343.60864 0 786000 -343.60864 -343.60864 -0.12197413 -0.16175327 -0.14827502 -0.055894087 -343.60864 0 786100 -343.60864 -343.60864 0.035640886 0.021604647 0.046717466 0.038600546 -343.60864 0 786200 -343.60864 -343.60864 0.00064329304 0.00028301337 0.00088876001 0.00075810575 -343.60864 0 786300 -343.60864 -343.60864 4.5983961e-05 3.3930369e-05 5.3517799e-05 5.0503716e-05 -343.60864 0 786340 -343.60864 -343.60864 7.7379774e-07 3.707054e-06 -2.5165337e-06 1.1308729e-06 -343.60864 0 Loop time of 0.285194 on 1 procs for 641 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 = -343.605074608 -343.608639688 -343.608639688 Force two-norm initial, final = 1.26149 3.04592e-08 Force max component initial, final = 0.989495 8.97517e-09 Final line search alpha, max atom move = 1 8.97517e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22339 | 0.22339 | 0.22339 | 0.0 | 78.33 Neigh | 0.014488 | 0.014488 | 0.014488 | 0.0 | 5.08 Comm | 0.011843 | 0.011843 | 0.011843 | 0.0 | 4.15 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.06 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.18 Other | | 0.03477 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 786340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786340 -343.72428 -343.72428 -168.97174 175.69701 80.6362 -763.24844 -343.72428 0 786400 -343.72987 -343.72987 12.451392 17.732549 -1.8086574 21.430285 -343.72987 0 786500 -343.73004 -343.73004 -27.418 5.4746664 -47.554676 -40.17399 -343.73004 0 786600 -343.73007 -343.73007 0.04503389 -1.9519445 -1.871269 3.9583151 -343.73007 0 786700 -343.73008 -343.73008 0.31383622 0.33808696 0.0086108361 0.59481088 -343.73008 0 786800 -343.73008 -343.73008 0.3029991 0.28762386 0.24532019 0.37605325 -343.73008 0 786900 -343.73008 -343.73008 0.032518467 0.066404051 -0.025938531 0.057089881 -343.73008 0 787000 -343.73008 -343.73008 0.1899718 0.21411277 0.30120246 0.054600155 -343.73008 0 787100 -343.73008 -343.73008 0.0042284045 -0.028134121 0.013615556 0.027203778 -343.73008 0 787200 -343.73008 -343.73008 0.0021312243 0.0049407352 0.0016390946 -0.00018615709 -343.73008 0 787300 -343.73008 -343.73008 0.0057021037 0.0042857215 0.0048639053 0.0079566844 -343.73008 0 787400 -343.73008 -343.73008 0.001396103 0.00092188216 -0.0012036333 0.0044700601 -343.73008 0 787500 -343.73008 -343.73008 8.2137178e-08 9.0743713e-08 7.9779974e-08 7.5887848e-08 -343.73008 0 787600 -343.73008 -343.73008 -2.8667493e-08 -4.2726715e-08 -2.8478846e-08 -1.4796918e-08 -343.73008 0 787700 -343.73008 -343.73008 -4.7481674e-09 -8.3936028e-09 2.7038039e-09 -8.5547032e-09 -343.73008 0 787733 -343.73008 -343.73008 9.1021796e-09 1.0991182e-09 2.0031613e-08 6.175808e-09 -343.73008 0 Loop time of 0.812858 on 1 procs for 1393 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.724284268 -343.730075763 -343.730075763 Force two-norm initial, final = 1.01139 2.69201e-11 Force max component initial, final = 0.945535 2.48113e-11 Final line search alpha, max atom move = 1 2.48113e-11 Iterations, force evaluations = 1393 2786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60785 | 0.60785 | 0.60785 | 0.0 | 74.78 Neigh | 0.050944 | 0.050944 | 0.050944 | 0.0 | 6.27 Comm | 0.027908 | 0.027908 | 0.027908 | 0.0 | 3.43 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.05 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.15 Other | | 0.1245 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 144 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787733 -343.83092 -343.83092 -488.1722 -587.20452 80.468942 -957.78103 -343.83092 0 787800 -343.83958 -343.83958 -7.9742589 -10.629821 -9.3579481 -3.9350079 -343.83958 0 787900 -343.83981 -343.83981 1.6091996 2.4105017 0.51394771 1.9031495 -343.83981 0 788000 -343.83981 -343.83981 0.17188679 0.62809547 -1.4915417 1.3791066 -343.83981 0 788100 -343.83981 -343.83981 0.152173 0.46674074 0.134495 -0.14471675 -343.83981 0 788200 -343.83981 -343.83981 -0.0093850847 -0.0084895841 0.0010806622 -0.020746332 -343.83981 0 788300 -343.83981 -343.83981 -1.8563157e-05 -1.6662308e-05 -2.7496118e-05 -1.1531045e-05 -343.83981 0 788400 -343.83981 -343.83981 -1.5195376e-07 -5.4340862e-07 2.9734916e-07 -2.0980182e-07 -343.83981 0 788482 -343.83981 -343.83981 2.6344176e-08 4.9060652e-08 1.1989589e-08 1.7982287e-08 -343.83981 0 Loop time of 0.383342 on 1 procs for 749 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 = -343.830915083 -343.83981 -343.83981 Force two-norm initial, final = 1.43459 6.80751e-11 Force max component initial, final = 1.18634 6.07584e-11 Final line search alpha, max atom move = 1 6.07584e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29084 | 0.29084 | 0.29084 | 0.0 | 75.87 Neigh | 0.027351 | 0.027351 | 0.027351 | 0.0 | 7.13 Comm | 0.016444 | 0.016444 | 0.016444 | 0.0 | 4.29 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.06 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.19 Other | | 0.04772 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788482 -343.92604 -343.92604 -597.1126 -945.84462 120.05143 -965.54462 -343.92604 0 788500 -343.9343 -343.9343 -19.274358 -39.358528 -9.0935329 -9.3710131 -343.9343 0 788600 -343.93527 -343.93527 -32.005741 -19.738489 -26.047234 -50.231502 -343.93527 0 788700 -343.93537 -343.93537 -0.19236821 -0.19734806 -0.0024955957 -0.37726097 -343.93537 0 788800 -343.93537 -343.93537 0.22566914 -0.045832798 0.61610895 0.10673127 -343.93537 0 788900 -343.93537 -343.93537 -0.015280151 -0.052979982 -0.0095188706 0.0166584 -343.93537 0 788934 -343.93537 -343.93537 -0.07684163 -0.12457057 -0.067919385 -0.038034934 -343.93537 0 Loop time of 0.256027 on 1 procs for 452 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.926043747 -343.935369391 -343.935369391 Force two-norm initial, final = 1.71422 0.000187563 Force max component initial, final = 1.19543 0.000154243 Final line search alpha, max atom move = 1 0.000154243 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17943 | 0.17943 | 0.17943 | 0.0 | 70.08 Neigh | 0.035355 | 0.035355 | 0.035355 | 0.0 | 13.81 Comm | 0.012016 | 0.012016 | 0.012016 | 0.0 | 4.69 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.10 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.17 Other | | 0.02853 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788934 -343.99917 -343.99917 -500.34916 -903.44621 180.02911 -777.63037 -343.99917 0 789000 -344.00544 -344.00544 -103.2309 -99.174145 -98.013008 -112.50555 -344.00544 0 789100 -344.00561 -344.00561 15.372872 15.469777 12.420855 18.227984 -344.00561 0 789200 -344.00562 -344.00562 -1.2164143 -1.1500146 -1.5107609 -0.98846736 -344.00562 0 789300 -344.00562 -344.00562 -0.17165947 -0.40708403 -0.4571994 0.34930501 -344.00562 0 789400 -344.00562 -344.00562 0.015572681 0.33046531 0.19763654 -0.4813838 -344.00562 0 789500 -344.00562 -344.00562 -0.0052394027 -0.012603019 0.0065123532 -0.0096275421 -344.00562 0 789586 -344.00562 -344.00562 -0.03621599 -0.033487561 -0.040157361 -0.035003048 -344.00562 0 Loop time of 0.420786 on 1 procs for 652 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.999167422 -344.00561929 -344.00561929 Force two-norm initial, final = 1.51779 7.81259e-05 Force max component initial, final = 1.11798 4.96453e-05 Final line search alpha, max atom move = 1 4.96453e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31995 | 0.31995 | 0.31995 | 0.0 | 76.04 Neigh | 0.036994 | 0.036994 | 0.036994 | 0.0 | 8.79 Comm | 0.014338 | 0.014338 | 0.014338 | 0.0 | 3.41 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.04 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.14 Other | | 0.04873 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 140 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789586 -344.04059 -344.04059 -259.3683 -653.75429 273.47378 -397.82438 -344.04059 0 789600 -344.04268 -344.04268 -2.1436447 -9.3138776 -24.287414 27.170358 -344.04268 0 789700 -344.04314 -344.04314 1.142398 1.3609317 1.6158929 0.45036942 -344.04314 0 789800 -344.04318 -344.04318 0.82536305 0.80784444 0.79032248 0.87792223 -344.04318 0 789900 -344.04318 -344.04318 -0.78971357 -0.22680288 -1.1235106 -1.0188272 -344.04318 0 790000 -344.04318 -344.04318 0.069646474 0.08779485 0.076881215 0.044263359 -344.04318 0 790100 -344.04318 -344.04318 -0.034895798 -0.032571624 -0.035898676 -0.036217094 -344.04318 0 790200 -344.04318 -344.04318 -9.47138e-07 -2.9044142e-06 9.0038071e-09 5.3996349e-08 -344.04318 0 790278 -344.04318 -344.04318 1.8431567e-07 4.4894533e-07 1.0501565e-08 9.3500099e-08 -344.04318 0 Loop time of 0.722205 on 1 procs for 692 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.040589622 -344.043183549 -344.043183549 Force two-norm initial, final = 1.01933 5.85126e-10 Force max component initial, final = 0.808671 5.55546e-10 Final line search alpha, max atom move = 1 5.55546e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52366 | 0.52366 | 0.52366 | 0.0 | 72.51 Neigh | 0.047479 | 0.047479 | 0.047479 | 0.0 | 6.57 Comm | 0.058634 | 0.058634 | 0.058634 | 0.0 | 8.12 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.03 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.11 Other | | 0.09146 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 790278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790278 -344.04803 -344.04803 28.287967 -346.80734 378.22113 53.450106 -344.04803 0 790300 -344.04879 -344.04879 -2.3975823 2.1604697 3.3776082 -12.730825 -344.04879 0 790400 -344.04885 -344.04885 -21.163024 -8.2497521 -30.706341 -24.532978 -344.04885 0 790500 -344.04886 -344.04886 0.01833792 0.18783358 -0.19175487 0.058935047 -344.04886 0 790600 -344.04886 -344.04886 -0.13493664 -0.4690105 -0.35071526 0.41491583 -344.04886 0 790700 -344.04887 -344.04887 -0.86364873 -1.6081337 -0.35185469 -0.63095783 -344.04887 0 790800 -344.04887 -344.04887 -0.0031962368 -0.0031990243 -0.0011249563 -0.0052647299 -344.04887 0 790900 -344.04887 -344.04887 -2.1630311e-05 2.3201884e-05 -3.4868021e-05 -5.3224795e-05 -344.04887 0 791000 -344.04887 -344.04887 6.4528337e-06 -6.8045859e-05 6.8501325e-05 1.8903035e-05 -344.04887 0 791100 -344.04887 -344.04887 -4.0767408e-09 1.5995919e-08 5.8249606e-09 -3.4051102e-08 -344.04887 0 791167 -344.04887 -344.04887 8.3239204e-09 1.4605703e-08 5.6447705e-09 4.7212879e-09 -344.04887 0 Loop time of 0.899045 on 1 procs for 889 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.048025507 -344.048865197 -344.048865197 Force two-norm initial, final = 0.645154 2.05542e-11 Force max component initial, final = 0.467751 1.8072e-11 Final line search alpha, max atom move = 1 1.8072e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66494 | 0.66494 | 0.66494 | 0.0 | 73.96 Neigh | 0.031216 | 0.031216 | 0.031216 | 0.0 | 3.47 Comm | 0.07924 | 0.07924 | 0.07924 | 0.0 | 8.81 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.03 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.10 Other | | 0.1225 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 791167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791167 -344.0272 -344.0272 228.88691 -137.42346 457.15286 366.93134 -344.0272 0 791200 -344.02852 -344.02852 -5.2798156 5.7614943 -12.243345 -9.3575961 -344.02852 0 791300 -344.02859 -344.02859 3.0687193 3.3553471 4.132281 1.7185297 -344.02859 0 791400 -344.0286 -344.0286 -0.090949527 -0.055740819 -0.60124777 0.38414001 -344.0286 0 791500 -344.0286 -344.0286 0.19115003 0.35020216 0.19169426 0.031553667 -344.0286 0 791600 -344.0286 -344.0286 0.0038541998 0.077930017 0.010474254 -0.076841672 -344.0286 0 791700 -344.0286 -344.0286 0.0018809795 0.0030620648 0.00061415053 0.0019667232 -344.0286 0 791800 -344.0286 -344.0286 -2.2177589e-05 0.00024006187 -0.00035469641 4.8101767e-05 -344.0286 0 791889 -344.0286 -344.0286 -1.3224963e-06 -9.4397812e-07 -1.6858291e-06 -1.3376818e-06 -344.0286 0 Loop time of 0.660398 on 1 procs for 722 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.027198322 -344.02860435 -344.02860435 Force two-norm initial, final = 0.757519 3.94138e-09 Force max component initial, final = 0.565382 2.08453e-09 Final line search alpha, max atom move = 1 2.08453e-09 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50825 | 0.50825 | 0.50825 | 0.0 | 76.96 Neigh | 0.043158 | 0.043158 | 0.043158 | 0.0 | 6.54 Comm | 0.032384 | 0.032384 | 0.032384 | 0.0 | 4.90 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.03 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.11 Other | | 0.07564 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791889 -343.98664 -343.98664 301.73936 -74.966862 498.47952 481.70541 -343.98664 0 791900 -343.98828 -343.98828 -30.963158 -94.919755 31.24451 -29.21423 -343.98828 0 792000 -343.98867 -343.98867 -35.269581 -42.237361 -17.717252 -45.854131 -343.98867 0 792100 -343.98868 -343.98868 -3.9992763 -3.5903698 -7.4669759 -0.94048328 -343.98868 0 792200 -343.98868 -343.98868 0.04763238 0.050579254 0.07978446 0.012533426 -343.98868 0 792300 -343.98868 -343.98868 -0.0013314894 -0.00094716023 -0.0015718233 -0.0014754848 -343.98868 0 792400 -343.98868 -343.98868 -3.2332886e-06 -1.3960923e-05 -2.096926e-06 6.357983e-06 -343.98868 0 792500 -343.98868 -343.98868 4.7933697e-06 5.8342363e-07 7.4605265e-06 6.336159e-06 -343.98868 0 792523 -343.98868 -343.98868 -3.9058207e-07 -1.8949718e-06 1.0251505e-06 -3.0192491e-07 -343.98868 0 Loop time of 0.329956 on 1 procs for 634 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 = -343.986639453 -343.988677441 -343.988677441 Force two-norm initial, final = 0.879374 2.92329e-09 Force max component initial, final = 0.616605 2.34529e-09 Final line search alpha, max atom move = 1 2.34529e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24498 | 0.24498 | 0.24498 | 0.0 | 74.25 Neigh | 0.024078 | 0.024078 | 0.024078 | 0.0 | 7.30 Comm | 0.014511 | 0.014511 | 0.014511 | 0.0 | 4.40 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.06 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.20 Other | | 0.04553 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 792523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792523 -343.93168 -343.93168 333.60084 -62.736291 528.49293 535.04589 -343.93168 0 792600 -343.93401 -343.93401 -2.8307529 2.5706216 0.22531776 -11.288198 -343.93401 0 792700 -343.93405 -343.93405 -0.012584858 0.24740452 0.058771281 -0.34393038 -343.93405 0 792800 -343.93405 -343.93405 0.11889086 -0.13672811 0.28068508 0.21271561 -343.93405 0 792900 -343.93405 -343.93405 0.11330642 0.086314797 0.34173992 -0.08813546 -343.93405 0 793000 -343.93405 -343.93405 0.0013707841 0.0045017911 0.0014954991 -0.001884938 -343.93405 0 793100 -343.93405 -343.93405 -1.9860423e-05 -0.00011956866 -7.3787534e-05 0.00013377492 -343.93405 0 793200 -343.93405 -343.93405 -7.8986442e-07 -6.1286032e-06 1.3654108e-05 -9.8950981e-06 -343.93405 0 793300 -343.93405 -343.93405 6.5116782e-09 -1.0221563e-08 2.8632881e-08 1.1237172e-09 -343.93405 0 793400 -343.93405 -343.93405 9.8925164e-10 1.8816706e-09 9.0119635e-10 1.8488794e-10 -343.93405 0 Loop time of 0.658269 on 1 procs for 877 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.931677333 -343.934046687 -343.934046687 Force two-norm initial, final = 0.951845 4.97423e-12 Force max component initial, final = 0.661992 2.32941e-12 Final line search alpha, max atom move = 1 2.32941e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54419 | 0.54419 | 0.54419 | 0.0 | 82.67 Neigh | 0.028236 | 0.028236 | 0.028236 | 0.0 | 4.29 Comm | 0.018707 | 0.018707 | 0.018707 | 0.0 | 2.84 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.03 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.13 Other | | 0.06605 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793400 -343.86867 -343.86867 316.99757 -84.797131 511.50146 524.28838 -343.86867 0 793500 -343.8709 -343.8709 11.32955 9.6535289 20.739646 3.5954735 -343.8709 0 793600 -343.87092 -343.87092 -1.7704121 0.64191842 -3.4060176 -2.5471372 -343.87092 0 793700 -343.87092 -343.87092 0.52348998 1.3552914 0.33886293 -0.12368435 -343.87092 0 793800 -343.87092 -343.87092 0.40719367 0.7275287 -1.0579149 1.5519672 -343.87092 0 793900 -343.87092 -343.87092 -0.039592299 0.12918569 -0.093224076 -0.15473851 -343.87092 0 794000 -343.87092 -343.87092 -0.056039262 -0.10558682 -0.11311389 0.050582917 -343.87092 0 794049 -343.87092 -343.87092 0.066918176 0.053132984 0.11545429 0.032167257 -343.87092 0 Loop time of 0.67386 on 1 procs for 649 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.86866791 -343.870917115 -343.870917115 Force two-norm initial, final = 0.929579 0.000168106 Force max component initial, final = 0.648855 0.000142874 Final line search alpha, max atom move = 1 0.000142874 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50257 | 0.50257 | 0.50257 | 0.0 | 74.58 Neigh | 0.071164 | 0.071164 | 0.071164 | 0.0 | 10.56 Comm | 0.029454 | 0.029454 | 0.029454 | 0.0 | 4.37 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.11 Other | | 0.06976 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 794049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794049 -343.80662 -343.80662 249.90366 -138.33651 436.33744 451.71006 -343.80662 0 794100 -343.80825 -343.80825 -2.1511687 -7.0611174 -0.81170873 1.41932 -343.80825 0 794200 -343.80831 -343.80831 1.9501493 2.5272786 0.8605016 2.4626678 -343.80831 0 794300 -343.80832 -343.80832 -0.35753742 0.2307234 -0.73087667 -0.57245898 -343.80832 0 794400 -343.80832 -343.80832 -0.015671296 -0.036657021 -0.026617562 0.016260695 -343.80832 0 794500 -343.80832 -343.80832 -1.8070447e-05 -0.00021769146 9.0342633e-05 7.3137486e-05 -343.80832 0 794600 -343.80832 -343.80832 3.4877824e-06 1.54748e-05 1.4043854e-06 -6.4158378e-06 -343.80832 0 794682 -343.80832 -343.80832 -2.815343e-06 -3.1240942e-06 -2.1220989e-06 -3.1998359e-06 -343.80832 0 Loop time of 0.466203 on 1 procs for 633 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.806622417 -343.808316483 -343.808316483 Force two-norm initial, final = 0.809737 6.16227e-09 Force max component initial, final = 0.559182 3.96134e-09 Final line search alpha, max atom move = 1 3.96134e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32829 | 0.32829 | 0.32829 | 0.0 | 70.42 Neigh | 0.065669 | 0.065669 | 0.065669 | 0.0 | 14.09 Comm | 0.014267 | 0.014267 | 0.014267 | 0.0 | 3.06 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.05 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.14 Other | | 0.05711 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 794682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794682 -343.7556 -343.7556 192.19234 -143.74426 355.00929 365.312 -343.7556 0 794700 -343.75654 -343.75654 -1.309834 -1.8575234 17.071035 -19.143013 -343.75654 0 794800 -343.75668 -343.75668 -2.7636607 -5.6283103 -5.0405917 2.3779199 -343.75668 0 794900 -343.75669 -343.75669 0.51001736 0.76833624 -0.154482 0.91619783 -343.75669 0 795000 -343.75669 -343.75669 0.018329576 0.0037037055 0.049204606 0.0020804157 -343.75669 0 795100 -343.75669 -343.75669 0.067980656 0.027758042 0.071363442 0.10482048 -343.75669 0 795199 -343.75669 -343.75669 -0.0002755847 -0.0019231571 0.00093311718 0.0001632858 -343.75669 0 Loop time of 0.356958 on 1 procs for 517 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.755595471 -343.756686623 -343.756686623 Force two-norm initial, final = 0.665251 2.68887e-06 Force max component initial, final = 0.452332 2.38227e-06 Final line search alpha, max atom move = 1 2.38227e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26206 | 0.26206 | 0.26206 | 0.0 | 73.41 Neigh | 0.026848 | 0.026848 | 0.026848 | 0.0 | 7.52 Comm | 0.013946 | 0.013946 | 0.013946 | 0.0 | 3.91 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.05 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.17 Other | | 0.0533 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 83 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 : 795199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795199 -343.7222 -343.7222 153.34855 -87.741943 267.03355 280.75403 -343.7222 0 795200 -343.72225 -343.72225 -132.73333 -255.7007 -44.113314 -98.385968 -343.72225 0 795300 -343.7228 -343.7228 2.9955597 1.2063666 5.883698 1.8966144 -343.7228 0 795400 -343.7228 -343.7228 -0.51308733 -1.1414963 -0.16171907 -0.23604657 -343.7228 0 795500 -343.7228 -343.7228 -0.067467255 -0.20434357 0.061528757 -0.059586954 -343.7228 0 795600 -343.7228 -343.7228 0.26523999 0.43714665 0.36220605 -0.0036327273 -343.7228 0 795700 -343.7228 -343.7228 0.050291987 0.1195449 0.10237814 -0.071047077 -343.7228 0 795800 -343.7228 -343.7228 0.010815516 0.016452843 0.0044259989 0.011567705 -343.7228 0 795862 -343.7228 -343.7228 0.02199955 0.016057265 0.018176543 0.031764842 -343.7228 0 Loop time of 0.464662 on 1 procs for 663 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.722202574 -343.722804576 -343.722804576 Force two-norm initial, final = 0.498929 4.99667e-05 Force max component initial, final = 0.347697 3.93401e-05 Final line search alpha, max atom move = 1 3.93401e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34839 | 0.34839 | 0.34839 | 0.0 | 74.98 Neigh | 0.035228 | 0.035228 | 0.035228 | 0.0 | 7.58 Comm | 0.017462 | 0.017462 | 0.017462 | 0.0 | 3.76 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.05 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.19 Other | | 0.06247 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 795862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795862 -343.70792 -343.70792 96.405235 -23.70058 135.69757 177.21871 -343.70792 0 795900 -343.70813 -343.70813 -4.8631261 -5.1397557 -3.6472165 -5.802406 -343.70813 0 796000 -343.70815 -343.70815 0.72002975 0.52612616 0.54307305 1.09089 -343.70815 0 796100 -343.70815 -343.70815 0.18042985 0.22714176 0.13065801 0.18348976 -343.70815 0 796200 -343.70815 -343.70815 -0.03244733 -0.060129115 -0.014507773 -0.022705101 -343.70815 0 796300 -343.70815 -343.70815 0.00052019647 0.00021263327 0.0017988519 -0.00045089578 -343.70815 0 796400 -343.70815 -343.70815 -0.001954323 -0.0026199428 -0.001284321 -0.0019587054 -343.70815 0 796500 -343.70815 -343.70815 2.2055396e-07 2.9289693e-05 -3.7480624e-05 8.8525936e-06 -343.70815 0 796573 -343.70815 -343.70815 -4.6787407e-08 1.9367592e-07 1.0274244e-08 -3.4431239e-07 -343.70815 0 Loop time of 0.326955 on 1 procs for 711 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 = -343.707924016 -343.708148273 -343.708148273 Force two-norm initial, final = 0.282377 2.66826e-09 Force max component initial, final = 0.219507 5.4007e-10 Final line search alpha, max atom move = 1 5.4007e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25111 | 0.25111 | 0.25111 | 0.0 | 76.80 Neigh | 0.016542 | 0.016542 | 0.016542 | 0.0 | 5.06 Comm | 0.014629 | 0.014629 | 0.014629 | 0.0 | 4.47 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.08 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.22 Other | | 0.04367 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 796573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796573 -343.7119 -343.7119 5.3773884 10.004817 -39.880051 46.007399 -343.7119 0 796600 -343.71197 -343.71197 9.0522732 13.765778 19.344919 -5.9538774 -343.71197 0 796700 -343.71197 -343.71197 -0.21787454 -0.35498001 -0.21820329 -0.080440309 -343.71197 0 796800 -343.71197 -343.71197 0.1847077 -1.1093082 1.7909711 -0.12753975 -343.71197 0 796900 -343.71197 -343.71197 -0.12549879 -0.52669751 -0.10135424 0.2515554 -343.71197 0 797000 -343.71197 -343.71197 0.0004418645 -0.023827872 0.047575489 -0.022422023 -343.71197 0 797100 -343.71197 -343.71197 -0.00035850381 -0.0087870839 0.00046160558 0.0072499669 -343.71197 0 797129 -343.71197 -343.71197 3.3362915e-05 -0.00026127545 7.3049203e-05 0.00028831499 -343.71197 0 Loop time of 0.46686 on 1 procs for 556 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.711900202 -343.711973256 -343.711973256 Force two-norm initial, final = 0.0822055 9.05846e-07 Force max component initial, final = 0.0569908 3.57131e-07 Final line search alpha, max atom move = 1 3.57131e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37518 | 0.37518 | 0.37518 | 0.0 | 80.36 Neigh | 0.0108 | 0.0108 | 0.0108 | 0.0 | 2.31 Comm | 0.028788 | 0.028788 | 0.028788 | 0.0 | 6.17 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.05 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.13 Other | | 0.05123 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797129 -343.73424 -343.73424 -72.84375 53.237884 -197.70314 -74.065992 -343.73424 0 797200 -343.73443 -343.73443 1.8543325 -0.94860333 5.3611886 1.1504124 -343.73443 0 797300 -343.73443 -343.73443 0.44303285 0.28176799 0.60274434 0.44458624 -343.73443 0 797400 -343.73443 -343.73443 0.29380421 0.3834149 -0.28224037 0.7802381 -343.73443 0 797500 -343.73443 -343.73443 0.027167565 -0.006186685 -0.0027492894 0.090438668 -343.73443 0 797600 -343.73443 -343.73443 0.036752296 0.03176541 0.039274533 0.039216947 -343.73443 0 797700 -343.73443 -343.73443 -1.18203e-06 1.7000163e-06 1.6736904e-05 -2.198301e-05 -343.73443 0 797800 -343.73443 -343.73443 -1.8959533e-05 -1.9947475e-05 -1.5215358e-05 -2.1715766e-05 -343.73443 0 797900 -343.73443 -343.73443 5.2587121e-09 -1.6242418e-08 -1.4470466e-08 4.648902e-08 -343.73443 0 798000 -343.73443 -343.73443 -9.0091206e-09 -1.0790865e-08 7.1977664e-09 -2.3434263e-08 -343.73443 0 798089 -343.73443 -343.73443 -2.7426593e-09 -1.19768e-09 -3.320505e-09 -3.709793e-09 -343.73443 0 Loop time of 0.702451 on 1 procs for 960 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.734239355 -343.734426317 -343.734426317 Force two-norm initial, final = 0.274478 6.44571e-12 Force max component initial, final = 0.244901 4.59506e-12 Final line search alpha, max atom move = 1 4.59506e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58614 | 0.58614 | 0.58614 | 0.0 | 83.44 Neigh | 0.0021107 | 0.0021107 | 0.0021107 | 0.0 | 0.30 Comm | 0.033874 | 0.033874 | 0.033874 | 0.0 | 4.82 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.04 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.15 Other | | 0.07903 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 798089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798089 -343.77487 -343.77487 -124.29441 104.58578 -305.04966 -172.41934 -343.77487 0 798100 -343.77533 -343.77533 27.560239 57.04849 30.779487 -5.1472599 -343.77533 0 798200 -343.7754 -343.7754 -0.34357054 0.26217407 -0.22725895 -1.0656267 -343.7754 0 798300 -343.7754 -343.7754 -0.86704259 -0.63723664 -0.99143924 -0.97245189 -343.7754 0 798400 -343.7754 -343.7754 -0.18196187 -0.41828237 -0.13044573 0.0028425062 -343.7754 0 798500 -343.7754 -343.7754 -0.023811747 -0.021527579 -0.018003728 -0.031903934 -343.7754 0 798600 -343.7754 -343.7754 -0.024273364 -0.019165569 -0.018804873 -0.034849649 -343.7754 0 798627 -343.7754 -343.7754 0.0038569051 0.0052477953 -0.013619184 0.019942104 -343.7754 0 Loop time of 0.266621 on 1 procs for 538 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 = -343.774873345 -343.775397222 -343.775397222 Force two-norm initial, final = 0.460802 3.81299e-05 Force max component initial, final = 0.377844 2.46985e-05 Final line search alpha, max atom move = 1 2.46985e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20545 | 0.20545 | 0.20545 | 0.0 | 77.06 Neigh | 0.014575 | 0.014575 | 0.014575 | 0.0 | 5.47 Comm | 0.011115 | 0.011115 | 0.011115 | 0.0 | 4.17 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.07 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.20 Other | | 0.03474 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 798627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798627 -343.82955 -343.82955 -189.69279 107.40514 -402.4943 -273.98922 -343.82955 0 798700 -343.83054 -343.83054 -1.0999179 3.0036245 -1.6452241 -4.6581542 -343.83054 0 798800 -343.83055 -343.83055 -0.39839385 -0.044981867 -0.69687997 -0.45331972 -343.83055 0 798900 -343.83055 -343.83055 -0.39780552 -0.37944305 -0.66900183 -0.14497169 -343.83055 0 799000 -343.83055 -343.83055 -0.099814999 -0.14305991 -0.064424375 -0.091960711 -343.83055 0 799100 -343.83055 -343.83055 0.00018375047 -0.0083069237 -0.00017231944 0.0090304946 -343.83055 0 799200 -343.83055 -343.83055 6.0692165e-07 -4.2924488e-05 3.7834193e-06 4.0961834e-05 -343.83055 0 799239 -343.83055 -343.83055 1.6178349e-05 3.8756095e-05 1.9144527e-06 7.8645001e-06 -343.83055 0 Loop time of 0.322298 on 1 procs for 612 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 = -343.82954514 -343.830548182 -343.830548182 Force two-norm initial, final = 0.62891 4.91475e-08 Force max component initial, final = 0.498478 4.79792e-08 Final line search alpha, max atom move = 1 4.79792e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24792 | 0.24792 | 0.24792 | 0.0 | 76.92 Neigh | 0.016936 | 0.016936 | 0.016936 | 0.0 | 5.25 Comm | 0.013654 | 0.013654 | 0.013654 | 0.0 | 4.24 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.07 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.20 Other | | 0.04291 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 799239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799239 -343.88892 -343.88892 -264.57239 56.490321 -483.38229 -366.82521 -343.88892 0 799300 -343.89042 -343.89042 5.1499143 -4.9238766 -7.4842004 27.85782 -343.89042 0 799400 -343.89045 -343.89045 1.8173252 -0.19569874 2.3723523 3.275322 -343.89045 0 799500 -343.89045 -343.89045 -0.80026695 -1.1683143 -0.65377642 -0.57871013 -343.89045 0 799600 -343.89045 -343.89045 -0.0093644723 -0.025293087 -0.019048817 0.016248487 -343.89045 0 799700 -343.89045 -343.89045 -0.023323267 -0.020817571 0.033910414 -0.083062644 -343.89045 0 799800 -343.89045 -343.89045 0.0010194733 0.0078582423 -0.010184112 0.0053842893 -343.89045 0 799897 -343.89045 -343.89045 0.00015069264 -0.00034306495 0.0011367196 -0.00034157673 -343.89045 0 Loop time of 0.382427 on 1 procs for 658 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.888919877 -343.890448919 -343.890448919 Force two-norm initial, final = 0.769335 2.53806e-06 Force max component initial, final = 0.598552 1.40778e-06 Final line search alpha, max atom move = 1 1.40778e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.292 | 0.292 | 0.292 | 0.0 | 76.35 Neigh | 0.025625 | 0.025625 | 0.025625 | 0.0 | 6.70 Comm | 0.015665 | 0.015665 | 0.015665 | 0.0 | 4.10 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.06 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.18 Other | | 0.04823 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 799897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799897 -343.94353 -343.94353 -290.19898 34.19914 -503.64114 -401.15494 -343.94353 0 799900 -343.94375 -343.94375 31.189829 -43.441079 68.248597 68.761967 -343.94375 0 800000 -343.94523 -343.94523 2.604861 -1.0567999 10.941332 -2.0699488 -343.94523 0 800048 -343.94524 -343.94524 4.1965041 0.087186318 7.0775776 5.4247484 -343.94524 0 Loop time of 0.096993 on 1 procs for 151 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -343.943534017 -343.945235849 -343.945235849 Force two-norm initial, final = 0.813825 0.0110736 Force max component initial, final = 0.623501 0.00876336 Final line search alpha, max atom move = 6.10352e-05 5.34873e-07 Iterations, force evaluations = 151 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068763 | 0.068763 | 0.068763 | 0.0 | 70.89 Neigh | 0.013058 | 0.013058 | 0.013058 | 0.0 | 13.46 Comm | 0.0042412 | 0.0042412 | 0.0042412 | 0.0 | 4.37 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.04 Modify | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.23 Other | | 0.01067 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 800048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800048 -343.9863 -343.9863 -261.43376 52.452775 -463.78615 -372.96792 -343.9863 0 800100 -343.98779 -343.98779 -5.4711649 -3.5060766 -3.9906391 -8.9167789 -343.98779 0 800200 -343.98782 -343.98782 -2.2119769 -2.64195 -1.5457766 -2.4482042 -343.98782 0 800300 -343.98782 -343.98782 0.35924869 -0.17756962 1.1311408 0.12417492 -343.98782 0 800400 -343.98782 -343.98782 0.0013707651 0.056233426 -0.095119583 0.042998452 -343.98782 0 800500 -343.98782 -343.98782 0.040499124 0.044347077 0.043023141 0.034127156 -343.98782 0 800600 -343.98782 -343.98782 -0.0017166256 -0.0024205217 -0.0013996559 -0.0013296993 -343.98782 0 800700 -343.98782 -343.98782 -2.0518617e-07 -4.8192716e-06 4.3684424e-06 -1.6472927e-07 -343.98782 0 800800 -343.98782 -343.98782 -5.7962643e-09 -5.1321664e-08 2.2617555e-08 1.1315316e-08 -343.98782 0 800866 -343.98782 -343.98782 5.7496207e-10 -1.1248683e-08 5.2668755e-09 7.7066941e-09 -343.98782 0 Loop time of 0.591897 on 1 procs for 818 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.986302672 -343.987823239 -343.987823239 Force two-norm initial, final = 0.753933 1.82804e-11 Force max component initial, final = 0.574027 1.39162e-11 Final line search alpha, max atom move = 1 1.39162e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44044 | 0.44044 | 0.44044 | 0.0 | 74.41 Neigh | 0.025376 | 0.025376 | 0.025376 | 0.0 | 4.29 Comm | 0.019931 | 0.019931 | 0.019931 | 0.0 | 3.37 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.06 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.18 Other | | 0.1047 | | | 17.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 800866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800866 -344.01259 -344.01259 -225.3422 81.453904 -430.95214 -326.52837 -344.01259 0 800900 -344.01369 -344.01369 -0.11697577 9.3918965 9.1756957 -18.918519 -344.01369 0 801000 -344.01373 -344.01373 2.1971202 5.769805 2.1248843 -1.3033287 -344.01373 0 801100 -344.01373 -344.01373 -0.029637924 -0.035984855 -0.037324074 -0.015604843 -344.01373 0 801200 -344.01373 -344.01373 0.013504821 0.0034456451 0.023556112 0.013512705 -344.01373 0 801300 -344.01373 -344.01373 -0.00010768677 3.4661053e-05 0.00010669437 -0.00046441574 -344.01373 0 801400 -344.01373 -344.01373 8.1557733e-09 9.4639089e-09 -1.0216974e-07 1.1717315e-07 -344.01373 0 801500 -344.01373 -344.01373 9.687695e-09 2.0660156e-08 3.3255179e-09 5.0774116e-09 -344.01373 0 801591 -344.01373 -344.01373 4.3999433e-09 3.6670039e-09 1.0695251e-08 -1.1624254e-09 -344.01373 0 Loop time of 0.388376 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 = -344.012585514 -344.013727225 -344.013727225 Force two-norm initial, final = 0.687854 1.44249e-11 Force max component initial, final = 0.533279 1.32374e-11 Final line search alpha, max atom move = 1 1.32374e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29549 | 0.29549 | 0.29549 | 0.0 | 76.08 Neigh | 0.024686 | 0.024686 | 0.024686 | 0.0 | 6.36 Comm | 0.017055 | 0.017055 | 0.017055 | 0.0 | 4.39 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.06 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.21 Other | | 0.05012 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 801591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801591 -344.01854 -344.01854 -125.76057 201.50071 -377.96024 -200.82218 -344.01854 0 801600 -344.01906 -344.01906 -48.950059 -74.947174 18.05522 -89.958225 -344.01906 0 801700 -344.01914 -344.01914 0.22977309 7.5519205 -1.2592722 -5.6033291 -344.01914 0 801800 -344.01914 -344.01914 1.321599 0.62908487 3.2644676 0.071244527 -344.01914 0 801900 -344.01914 -344.01914 -0.0081241341 0.59395645 -1.0441232 0.42579432 -344.01914 0 802000 -344.01914 -344.01914 0.1133876 0.11898549 0.3764448 -0.1552675 -344.01914 0 802100 -344.01914 -344.01914 0.011648009 -0.011876648 0.026367825 0.020452851 -344.01914 0 802122 -344.01914 -344.01914 0.022952416 0.049868289 -0.012280139 0.031269097 -344.01914 0 Loop time of 0.273204 on 1 procs for 531 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 = -344.018541498 -344.019140745 -344.019140745 Force two-norm initial, final = 0.590944 7.48177e-05 Force max component initial, final = 0.467622 6.16705e-05 Final line search alpha, max atom move = 1 6.16705e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2166 | 0.2166 | 0.2166 | 0.0 | 79.28 Neigh | 0.0095012 | 0.0095012 | 0.0095012 | 0.0 | 3.48 Comm | 0.010751 | 0.010751 | 0.010751 | 0.0 | 3.94 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.05 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.20 Other | | 0.03567 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 802122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802122 -343.99871 -343.99871 107.47059 488.95487 -298.8914 132.3483 -343.99871 0 802200 -343.99975 -343.99975 -6.0892747 -15.659119 -3.367681 0.75897607 -343.99975 0 802300 -343.99977 -343.99977 5.7358514 7.8317962 3.3604009 6.0153571 -343.99977 0 802400 -343.99977 -343.99977 -0.12131318 -0.9839305 -0.031170206 0.65116115 -343.99977 0 802500 -343.99977 -343.99977 -0.172569 -0.13582252 -0.24190382 -0.13998065 -343.99977 0 802600 -343.99977 -343.99977 -0.00010985413 -0.00032988557 0.0001519826 -0.00015165941 -343.99977 0 802700 -343.99977 -343.99977 -5.8899106e-06 -3.8461644e-06 -1.058926e-05 -3.2343079e-06 -343.99977 0 802800 -343.99977 -343.99977 -1.758931e-08 -2.0329517e-08 -2.3309775e-08 -9.1286377e-09 -343.99977 0 802900 -343.99977 -343.99977 -1.0931253e-08 -8.4689071e-09 -8.9202781e-09 -1.5404575e-08 -343.99977 0 802925 -343.99977 -343.99977 -7.7355103e-09 -1.0734563e-08 -6.9405635e-09 -5.5314043e-09 -343.99977 0 Loop time of 0.53466 on 1 procs for 803 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.998712738 -343.999770145 -343.999770145 Force two-norm initial, final = 0.736553 1.73852e-11 Force max component initial, final = 0.604887 1.32738e-11 Final line search alpha, max atom move = 1 1.32738e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41135 | 0.41135 | 0.41135 | 0.0 | 76.94 Neigh | 0.021447 | 0.021447 | 0.021447 | 0.0 | 4.01 Comm | 0.018062 | 0.018062 | 0.018062 | 0.0 | 3.38 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.07 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.16 Other | | 0.08258 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 802925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802925 -343.94811 -343.94811 386.14802 812.01686 -216.98791 563.41509 -343.94811 0 803000 -343.95166 -343.95166 -1.8166984 -3.8143206 0.31134207 -1.9471165 -343.95166 0 803100 -343.9517 -343.9517 1.2055251 0.42663604 -0.77434757 3.964287 -343.9517 0 803200 -343.95171 -343.95171 2.0305948 2.3974467 3.1813942 0.51294358 -343.95171 0 803300 -343.95171 -343.95171 -1.4908467 -4.0268059 -0.93906501 0.49333092 -343.95171 0 803400 -343.95171 -343.95171 0.0078876304 0.0058714263 0.0042225389 0.013568926 -343.95171 0 803426 -343.95171 -343.95171 0.010952214 0.011951756 0.011613221 0.0092916637 -343.95171 0 Loop time of 0.286022 on 1 procs for 501 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.948107615 -343.951709374 -343.951709374 Force two-norm initial, final = 1.27357 2.98125e-05 Force max component initial, final = 1.00462 1.47807e-05 Final line search alpha, max atom move = 1 1.47807e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21249 | 0.21249 | 0.21249 | 0.0 | 74.29 Neigh | 0.02829 | 0.02829 | 0.02829 | 0.0 | 9.89 Comm | 0.011489 | 0.011489 | 0.011489 | 0.0 | 4.02 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.06 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.17 Other | | 0.0331 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 803426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803426 -343.86795 -343.86795 553.45674 944.13588 -155.77922 872.01356 -343.86795 0 803500 -343.8748 -343.8748 -28.136544 -23.212469 -18.5246 -42.672564 -343.8748 0 803600 -343.8749 -343.8749 -47.200712 -73.921438 -38.9035 -28.777199 -343.8749 0 803700 -343.87491 -343.87491 -1.1007726 -0.55306003 -0.48344384 -2.2658139 -343.87491 0 803800 -343.87491 -343.87491 0.035828009 -0.21190868 0.69204911 -0.3726564 -343.87491 0 803900 -343.87491 -343.87491 0.0048924012 0.035011448 0.014961293 -0.035295537 -343.87491 0 804000 -343.87491 -343.87491 0.081818769 0.034456692 0.19085559 0.020144028 -343.87491 0 804055 -343.87491 -343.87491 0.023019939 0.065807449 -0.061610021 0.06486239 -343.87491 0 Loop time of 0.447394 on 1 procs for 629 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.867950628 -343.874907367 -343.874907367 Force two-norm initial, final = 1.63655 0.000143797 Force max component initial, final = 1.16838 8.14132e-05 Final line search alpha, max atom move = 1 8.14132e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33361 | 0.33361 | 0.33361 | 0.0 | 74.57 Neigh | 0.032819 | 0.032819 | 0.032819 | 0.0 | 7.34 Comm | 0.024088 | 0.024088 | 0.024088 | 0.0 | 5.38 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.04 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.17 Other | | 0.05593 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 134 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 : 804055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804055 -343.76862 -343.76862 570.64208 815.92219 -112.31184 1008.3159 -343.76862 0 804100 -343.77705 -343.77705 -57.138931 -150.69816 -37.569111 16.850476 -343.77705 0 804200 -343.77733 -343.77733 6.7963963 5.9299205 9.7178075 4.741461 -343.77733 0 804300 -343.77734 -343.77734 -1.4952496 -2.1716784 -0.12600362 -2.1880668 -343.77734 0 804400 -343.77734 -343.77734 0.8101627 0.24363625 2.1567467 0.03010514 -343.77734 0 804500 -343.77734 -343.77734 0.15005971 -0.25958242 0.26799052 0.44177102 -343.77734 0 804600 -343.77734 -343.77734 0.083387951 0.1732808 0.072915744 0.0039673092 -343.77734 0 804700 -343.77734 -343.77734 0.02875738 -0.035426278 0.063656972 0.058041444 -343.77734 0 804800 -343.77734 -343.77734 0.01193321 0.026241928 0.013445323 -0.0038876217 -343.77734 0 804893 -343.77734 -343.77734 -0.0050056846 0.0067814176 -0.0011055995 -0.020692872 -343.77734 0 Loop time of 0.671285 on 1 procs for 838 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.768617093 -343.777340374 -343.777340374 Force two-norm initial, final = 1.65528 2.80445e-05 Force max component initial, final = 1.24831 2.56228e-05 Final line search alpha, max atom move = 1 2.56228e-05 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5297 | 0.5297 | 0.5297 | 0.0 | 78.91 Neigh | 0.026489 | 0.026489 | 0.026489 | 0.0 | 3.95 Comm | 0.018982 | 0.018982 | 0.018982 | 0.0 | 2.83 Output | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.06 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.14 Other | | 0.09479 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804893 -343.65896 -343.65896 333.17973 205.44453 -96.548701 890.64337 -343.65896 0 804900 -343.66439 -343.66439 -243.30678 -111.40468 76.467218 -694.98288 -343.66439 0 805000 -343.66559 -343.66559 8.386214 33.934346 -25.262553 16.486849 -343.66559 0 805100 -343.66566 -343.66566 1.9452564 -0.60332955 2.1106177 4.328481 -343.66566 0 805200 -343.66567 -343.66567 -0.04993677 0.01976931 -0.092171393 -0.077408226 -343.66567 0 805300 -343.66567 -343.66567 0.21753331 0.18702119 0.0092406052 0.45633813 -343.66567 0 805400 -343.66567 -343.66567 0.0005363141 -0.00098105563 6.4965638e-07 0.0025893483 -343.66567 0 805500 -343.66567 -343.66567 -2.8394141e-05 -0.00012222548 -0.00011817403 0.00015521708 -343.66567 0 805600 -343.66567 -343.66567 -3.3474014e-06 -3.1147937e-06 -3.4595836e-06 -3.4678269e-06 -343.66567 0 805696 -343.66567 -343.66567 3.6329023e-09 1.4572085e-07 -5.5177198e-08 -7.964494e-08 -343.66567 0 Loop time of 0.867898 on 1 procs for 803 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.658959806 -343.665665455 -343.665665455 Force two-norm initial, final = 1.18629 2.17264e-10 Force max component initial, final = 1.10312 1.80524e-10 Final line search alpha, max atom move = 1 1.80524e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62785 | 0.62785 | 0.62785 | 0.0 | 72.34 Neigh | 0.07181 | 0.07181 | 0.07181 | 0.0 | 8.27 Comm | 0.034997 | 0.034997 | 0.034997 | 0.0 | 4.03 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.03 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.12 Other | | 0.132 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 127 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 : 805696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805696 -343.53455 -343.53455 1.4904854 -565.11892 -109.18747 678.77784 -343.53455 0 805700 -343.53568 -343.53568 -55.929332 477.90052 -847.91893 202.23041 -343.53568 0 805800 -343.53855 -343.53855 -18.344669 -4.7468653 -41.355753 -8.9313877 -343.53855 0 805900 -343.53857 -343.53857 -0.40847571 -0.8872204 -0.84447832 0.50627158 -343.53857 0 806000 -343.53857 -343.53857 0.090437168 0.44319697 -0.050487769 -0.1213977 -343.53857 0 806100 -343.53857 -343.53857 0.0022705409 0.054183444 -0.078757841 0.031386019 -343.53857 0 806200 -343.53857 -343.53857 -6.3424274e-05 0.018490609 -0.01461668 -0.0040642022 -343.53857 0 806283 -343.53857 -343.53857 -2.852131e-07 -3.0285422e-05 -3.802577e-05 6.7455553e-05 -343.53857 0 Loop time of 0.351161 on 1 procs for 587 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.534550136 -343.538573424 -343.538573424 Force two-norm initial, final = 1.13047 1.07971e-07 Force max component initial, final = 0.840919 8.35288e-08 Final line search alpha, max atom move = 1 8.35288e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25952 | 0.25952 | 0.25952 | 0.0 | 73.90 Neigh | 0.029408 | 0.029408 | 0.029408 | 0.0 | 8.37 Comm | 0.016745 | 0.016745 | 0.016745 | 0.0 | 4.77 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.07 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.18 Other | | 0.04463 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806283 -343.39644 -343.39644 -153.46252 -943.29593 -128.95109 611.85945 -343.39644 0 806300 -343.39949 -343.39949 -291.37953 -385.55646 -232.09132 -256.49082 -343.39949 0 806400 -343.39985 -343.39985 3.2986706 16.941588 -2.5631999 -4.482376 -343.39985 0 806500 -343.39986 -343.39986 -0.10177282 -0.13231574 -0.85179377 0.67879106 -343.39986 0 806600 -343.39986 -343.39986 0.061531961 0.0052078281 0.1442467 0.035141357 -343.39986 0 806691 -343.39986 -343.39986 0.064007712 0.092932899 0.047361102 0.051729134 -343.39986 0 Loop time of 0.243554 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 = -343.396439265 -343.399862964 -343.399862964 Force two-norm initial, final = 1.41853 0.000148009 Force max component initial, final = 1.16858 0.000115214 Final line search alpha, max atom move = 1 0.000115214 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17393 | 0.17393 | 0.17393 | 0.0 | 71.41 Neigh | 0.024816 | 0.024816 | 0.024816 | 0.0 | 10.19 Comm | 0.012259 | 0.012259 | 0.012259 | 0.0 | 5.03 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.06 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.20 Other | | 0.0319 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 806691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806691 -343.25842 -343.25842 -71.364182 -826.04639 -111.70917 723.66302 -343.25842 0 806700 -343.26183 -343.26183 21.749317 225.24537 -72.115726 -87.881697 -343.26183 0 806800 -343.26264 -343.26264 -7.1738981 11.375825 -27.191233 -5.7062865 -343.26264 0 806900 -343.26266 -343.26266 -0.11608284 -0.27962918 -0.18687915 0.1182598 -343.26266 0 807000 -343.26266 -343.26266 0.18609914 -0.44651046 0.86289112 0.14191677 -343.26266 0 807100 -343.26266 -343.26266 -0.0683262 -0.021662665 -0.10881859 -0.074497339 -343.26266 0 807200 -343.26266 -343.26266 -0.0041049204 0.0013468211 -0.013873088 0.00021150512 -343.26266 0 807209 -343.26266 -343.26266 -0.00031283289 -0.0012038798 0.00028272427 -1.734311e-05 -343.26266 0 Loop time of 0.424957 on 1 procs for 518 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.258420562 -343.262659008 -343.262659008 Force two-norm initial, final = 1.38954 4.19868e-06 Force max component initial, final = 1.02318 1.49226e-06 Final line search alpha, max atom move = 1 1.49226e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2977 | 0.2977 | 0.2977 | 0.0 | 70.06 Neigh | 0.024906 | 0.024906 | 0.024906 | 0.0 | 5.86 Comm | 0.015458 | 0.015458 | 0.015458 | 0.0 | 3.64 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.07 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.15 Other | | 0.08598 | | | 20.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 807209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807209 -343.24887 -343.24887 15.259157 -31.338472 -24.409706 101.52565 -343.24887 0 807300 -343.24894 -343.24894 -0.34123006 -3.136067 1.1201292 0.99224753 -343.24894 0 807400 -343.24894 -343.24894 -0.0014067337 -0.23881803 0.24373047 -0.0091326357 -343.24894 0 807500 -343.24894 -343.24894 -0.013237813 -0.034966723 0.0045597387 -0.009306455 -343.24894 0 807600 -343.24894 -343.24894 -0.0006530978 -0.00063881236 -0.00048421415 -0.00083626689 -343.24894 0 807700 -343.24894 -343.24894 -1.7852999e-06 -1.6187515e-06 -2.4191503e-06 -1.317998e-06 -343.24894 0 807800 -343.24894 -343.24894 -4.7223931e-08 -8.1740741e-08 3.0663566e-08 -9.0594617e-08 -343.24894 0 807841 -343.24894 -343.24894 1.4579152e-09 9.2260688e-10 1.3363797e-09 2.1147591e-09 -343.24894 0 Loop time of 0.451587 on 1 procs for 632 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.248866914 -343.24894194 -343.24894194 Force two-norm initial, final = 0.139051 5.06237e-12 Force max component initial, final = 0.125748 2.61922e-12 Final line search alpha, max atom move = 1 2.61922e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30962 | 0.30962 | 0.30962 | 0.0 | 68.56 Neigh | 0.021431 | 0.021431 | 0.021431 | 0.0 | 4.75 Comm | 0.037349 | 0.037349 | 0.037349 | 0.0 | 8.27 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.05 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.14 Other | | 0.08235 | | | 18.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 807841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807841 -343.1184 -343.1184 71.759912 -571.81816 -67.941362 855.03925 -343.1184 0 807900 -343.12355 -343.12355 -41.161739 -43.664481 -33.566127 -46.25461 -343.12355 0 808000 -343.12366 -343.12366 3.3677883 1.7856887 2.2744847 6.0431914 -343.12366 0 808100 -343.12366 -343.12366 -0.27023247 0.053215236 -0.40663348 -0.45727917 -343.12366 0 808200 -343.12366 -343.12366 0.0097633248 0.0093771487 -0.012622425 0.032535251 -343.12366 0 808300 -343.12366 -343.12366 0.08766043 0.12660692 0.081828894 0.054545481 -343.12366 0 808400 -343.12366 -343.12366 0.014360239 0.035244364 -0.0054680664 0.01330442 -343.12366 0 808500 -343.12366 -343.12366 0.070077901 0.076825327 0.005320772 0.1280876 -343.12366 0 808586 -343.12366 -343.12366 -0.00019743557 -0.0070733374 0.0038276956 0.002653335 -343.12366 0 Loop time of 0.374286 on 1 procs for 745 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 = -343.118398235 -343.123660928 -343.123660928 Force two-norm initial, final = 1.30816 1.6691e-05 Force max component initial, final = 1.05906 8.76674e-06 Final line search alpha, max atom move = 1 8.76674e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28473 | 0.28473 | 0.28473 | 0.0 | 76.07 Neigh | 0.027367 | 0.027367 | 0.027367 | 0.0 | 7.31 Comm | 0.016338 | 0.016338 | 0.016338 | 0.0 | 4.37 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.07 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.19 Other | | 0.04489 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 114 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808586 -343.01394 -343.01394 161.80317 -367.32217 -27.764358 880.49605 -343.01394 0 808600 -343.01818 -343.01818 -398.91028 -193.44331 -233.66536 -769.62215 -343.01818 0 808700 -343.01921 -343.01921 -33.740403 -11.327122 -37.817103 -52.076984 -343.01921 0 808800 -343.01927 -343.01927 0.27894497 5.0895063 -4.0670177 -0.18565377 -343.01927 0 808900 -343.01928 -343.01928 0.10674111 1.2776961 -0.0036909952 -0.95378174 -343.01928 0 809000 -343.01928 -343.01928 0.086052706 0.12531382 0.059923454 0.07292084 -343.01928 0 809100 -343.01928 -343.01928 0.038286498 -0.001662277 0.078105724 0.038416047 -343.01928 0 809200 -343.01928 -343.01928 0.11717044 0.22661025 -0.03907553 0.16397659 -343.01928 0 809300 -343.01928 -343.01928 -0.10522765 -0.069050097 -0.15230721 -0.094325651 -343.01928 0 809320 -343.01928 -343.01928 -0.017270967 0.0090893981 0.0080251928 -0.068927491 -343.01928 0 Loop time of 0.388386 on 1 procs for 734 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.013942342 -343.019277513 -343.019277513 Force two-norm initial, final = 1.21708 9.4668e-05 Force max component initial, final = 1.09071 8.53636e-05 Final line search alpha, max atom move = 1 8.53636e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28295 | 0.28295 | 0.28295 | 0.0 | 72.85 Neigh | 0.041033 | 0.041033 | 0.041033 | 0.0 | 10.57 Comm | 0.017385 | 0.017385 | 0.017385 | 0.0 | 4.48 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.08 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.19 Other | | 0.04598 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 159 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 : 809320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809320 -342.9334 -342.9334 189.23269 -239.66359 -2.9890957 810.35074 -342.9334 0 809400 -342.93772 -342.93772 -1.6212781 6.9518425 -10.962292 -0.85338536 -342.93772 0 809500 -342.93781 -342.93781 -0.8403187 0.89319832 -5.9717775 2.5576231 -342.93781 0 809600 -342.93782 -342.93782 6.809096 11.453036 8.5406239 0.43362795 -342.93782 0 809700 -342.93782 -342.93782 0.035893414 -0.00030732323 0.00096355533 0.10702401 -342.93782 0 809732 -342.93782 -342.93782 0.0075220067 0.017562581 0.01755683 -0.012553391 -342.93782 0 Loop time of 0.442686 on 1 procs for 412 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.933397603 -342.937815821 -342.937815821 Force two-norm initial, final = 1.07965 5.73682e-05 Force max component initial, final = 1.00403 2.177e-05 Final line search alpha, max atom move = 1 2.177e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32684 | 0.32684 | 0.32684 | 0.0 | 73.83 Neigh | 0.079676 | 0.079676 | 0.079676 | 0.0 | 18.00 Comm | 0.010084 | 0.010084 | 0.010084 | 0.0 | 2.28 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.09 Other | | 0.02559 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 124 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 : 809732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809732 -342.87455 -342.87455 190.68788 -136.30122 11.485406 696.87945 -342.87455 0 809800 -342.87765 -342.87765 4.555594 12.884683 -21.098293 21.880392 -342.87765 0 809900 -342.87775 -342.87775 1.2110122 -0.086424076 3.3696654 0.3497953 -342.87775 0 810000 -342.87776 -342.87776 -3.3983241 -10.380157 4.2138025 -4.028618 -342.87776 0 810100 -342.87776 -342.87776 -0.08604485 -0.25123172 -0.12794662 0.12104379 -342.87776 0 810144 -342.87776 -342.87776 0.045570699 0.041492759 0.064406507 0.03081283 -342.87776 0 Loop time of 0.231971 on 1 procs for 412 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 = -342.874553939 -342.877760199 -342.877760199 Force two-norm initial, final = 0.908442 0.00012496 Force max component initial, final = 0.863638 7.98323e-05 Final line search alpha, max atom move = 1 7.98323e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16429 | 0.16429 | 0.16429 | 0.0 | 70.82 Neigh | 0.029897 | 0.029897 | 0.029897 | 0.0 | 12.89 Comm | 0.010616 | 0.010616 | 0.010616 | 0.0 | 4.58 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.09 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.17 Other | | 0.02657 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 810144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810144 -342.83385 -342.83385 171.42312 -60.317114 18.215362 556.37111 -342.83385 0 810200 -342.83582 -342.83582 11.864403 -23.205572 59.934056 -1.1352742 -342.83582 0 810300 -342.83587 -342.83587 -0.73900244 -0.96419321 0.66076631 -1.9135804 -342.83587 0 810400 -342.83587 -342.83587 -0.17140211 -0.29833314 -0.0055444856 -0.21032871 -342.83587 0 810500 -342.83588 -342.83588 0.19925093 0.20456899 0.18128623 0.21189756 -342.83588 0 810600 -342.83588 -342.83588 -0.016835794 -0.039910771 -0.016531156 0.0059345447 -342.83588 0 810700 -342.83588 -342.83588 -0.032779973 -0.093081431 -0.020978593 0.015720105 -342.83588 0 810800 -342.83588 -342.83588 -0.01444399 -0.025279666 -0.016721017 -0.0013312863 -342.83588 0 810900 -342.83588 -342.83588 4.5088911e-05 4.7926826e-05 4.2359319e-05 4.498059e-05 -342.83588 0 811000 -342.83588 -342.83588 -6.7016451e-08 -8.7429691e-08 -3.20469e-08 -8.157276e-08 -342.83588 0 811019 -342.83588 -342.83588 5.8538849e-08 4.1145677e-07 -1.8522188e-07 -5.0618348e-08 -342.83588 0 Loop time of 0.470346 on 1 procs for 875 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 = -342.833853942 -342.835875068 -342.835875068 Force two-norm initial, final = 0.716722 5.64994e-10 Force max component initial, final = 0.689659 5.1016e-10 Final line search alpha, max atom move = 1 5.1016e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36006 | 0.36006 | 0.36006 | 0.0 | 76.55 Neigh | 0.028608 | 0.028608 | 0.028608 | 0.0 | 6.08 Comm | 0.020215 | 0.020215 | 0.020215 | 0.0 | 4.30 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.07 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.18 Other | | 0.06027 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 112 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811019 -342.80795 -342.80795 136.93163 -11.991536 19.951905 402.83453 -342.80795 0 811100 -342.80901 -342.80901 7.5726377 3.0921082 6.6883286 12.937476 -342.80901 0 811200 -342.80903 -342.80903 4.8093519 -15.566891 11.866876 18.128071 -342.80903 0 811300 -342.80904 -342.80904 -0.04676904 -0.3011908 0.043553471 0.11733022 -342.80904 0 811400 -342.80904 -342.80904 0.036151124 -0.0089388368 0.043044475 0.074347733 -342.80904 0 811500 -342.80904 -342.80904 0.028287794 -0.017658361 0.07126775 0.031253993 -342.80904 0 811600 -342.80904 -342.80904 0.018856839 0.0054033857 0.023001793 0.028165339 -342.80904 0 811664 -342.80904 -342.80904 0.00094840439 0.001751299 0.00051561047 0.00057830369 -342.80904 0 Loop time of 0.510544 on 1 procs for 645 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.807952645 -342.809036703 -342.809036703 Force two-norm initial, final = 0.517039 6.1369e-06 Force max component initial, final = 0.499436 2.17164e-06 Final line search alpha, max atom move = 1 2.17164e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42594 | 0.42594 | 0.42594 | 0.0 | 83.43 Neigh | 0.024272 | 0.024272 | 0.024272 | 0.0 | 4.75 Comm | 0.015245 | 0.015245 | 0.015245 | 0.0 | 2.99 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.04 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.13 Other | | 0.04417 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811664 -342.79453 -342.79453 84.083594 6.1842555 14.935944 231.13058 -342.79453 0 811700 -342.7949 -342.7949 -22.064339 -25.03507 -32.786465 -8.371482 -342.7949 0 811800 -342.79493 -342.79493 -3.0653882 -3.5963515 -1.4601164 -4.1396968 -342.79493 0 811900 -342.79493 -342.79493 0.097452667 -0.0089816072 -1.9733339 2.2746735 -342.79493 0 812000 -342.79493 -342.79493 -0.024053445 0.10582356 -0.21302072 0.035036822 -342.79493 0 812100 -342.79493 -342.79493 0.0016672135 -0.0069997747 0.0058734273 0.006127988 -342.79493 0 812200 -342.79493 -342.79493 -0.0014435352 -0.0010887866 -0.0015699947 -0.0016718243 -342.79493 0 812280 -342.79493 -342.79493 4.0338063e-06 9.8745321e-06 1.3237964e-05 -1.1011077e-05 -342.79493 0 Loop time of 0.505147 on 1 procs for 616 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.794529992 -342.794931965 -342.794931965 Force two-norm initial, final = 0.298009 2.65228e-08 Force max component initial, final = 0.2866 1.64163e-08 Final line search alpha, max atom move = 1 1.64163e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35941 | 0.35941 | 0.35941 | 0.0 | 71.15 Neigh | 0.02035 | 0.02035 | 0.02035 | 0.0 | 4.03 Comm | 0.028816 | 0.028816 | 0.028816 | 0.0 | 5.70 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.07 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.15 Other | | 0.09546 | | | 18.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 70 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 : 812280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812280 -342.79224 -342.79224 17.369179 3.0636061 3.4736704 45.57026 -342.79224 0 812300 -342.79232 -342.79232 7.43457 19.684055 -2.1950843 4.814739 -342.79232 0 812400 -342.79232 -342.79232 0.91351639 3.70362 -0.50923336 -0.45383745 -342.79232 0 812500 -342.79233 -342.79233 -0.25034694 0.023485709 -0.39112771 -0.38339881 -342.79233 0 812600 -342.79233 -342.79233 0.0027994945 0.13474554 -0.047184986 -0.079162067 -342.79233 0 812700 -342.79233 -342.79233 0.042532708 0.057893138 0.018367614 0.051337373 -342.79233 0 812800 -342.79233 -342.79233 0.00029248539 0.00035128533 0.00017754093 0.00034862989 -342.79233 0 812845 -342.79233 -342.79233 -1.8667959e-06 3.1550868e-05 -1.4555942e-05 -2.2595314e-05 -342.79233 0 Loop time of 0.27419 on 1 procs for 565 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 = -342.792237061 -342.792326125 -342.792326125 Force two-norm initial, final = 0.0677705 5.36178e-08 Force max component initial, final = 0.0565118 3.9127e-08 Final line search alpha, max atom move = 1 3.9127e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21823 | 0.21823 | 0.21823 | 0.0 | 79.59 Neigh | 0.0072184 | 0.0072184 | 0.0072184 | 0.0 | 2.63 Comm | 0.011737 | 0.011737 | 0.011737 | 0.0 | 4.28 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.11 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.21 Other | | 0.03612 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 812845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812845 -342.80077 -342.80077 -52.970857 -6.773707 -10.097113 -142.04175 -342.80077 0 812900 -342.80096 -342.80096 -1.7237034 0.47564194 -5.0842656 -0.56248656 -342.80096 0 813000 -342.80097 -342.80097 -1.2138335 -0.93295515 -2.1364287 -0.57211653 -342.80097 0 813100 -342.80097 -342.80097 1.0778139 0.86347031 1.4759976 0.89397391 -342.80097 0 813182 -342.80097 -342.80097 0.0086462613 -0.0058778535 0.012564144 0.019252493 -342.80097 0 Loop time of 0.257967 on 1 procs for 337 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.800770696 -342.80097243 -342.80097243 Force two-norm initial, final = 0.185052 4.63081e-05 Force max component initial, final = 0.17615 2.38754e-05 Final line search alpha, max atom move = 1 2.38754e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16026 | 0.16026 | 0.16026 | 0.0 | 62.13 Neigh | 0.017428 | 0.017428 | 0.017428 | 0.0 | 6.76 Comm | 0.019474 | 0.019474 | 0.019474 | 0.0 | 7.55 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.04 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.14 Other | | 0.06033 | | | 23.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 813182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813182 -342.82095 -342.82095 -109.63298 0.084835165 -17.93532 -311.04846 -342.82095 0 813200 -342.82157 -342.82157 -15.842186 -19.424242 -19.042892 -9.0594225 -342.82157 0 813300 -342.82165 -342.82165 -1.5788593 -0.95851554 -2.7309865 -1.0470759 -342.82165 0 813400 -342.82166 -342.82166 -2.3829747 -4.2764406 1.3846241 -4.2571075 -342.82166 0 813500 -342.82166 -342.82166 -0.063852963 0.10624448 -0.22784878 -0.069954585 -342.82166 0 813600 -342.82166 -342.82166 0.031441223 0.025442562 -0.0028387092 0.071719816 -342.82166 0 813700 -342.82166 -342.82166 0.0065433106 0.0030028452 0.0029407042 0.013686382 -342.82166 0 813800 -342.82166 -342.82166 0.012091044 0.0094264691 0.0095409799 0.017305683 -342.82166 0 813900 -342.82166 -342.82166 -0.0046061882 -0.0013116849 -0.0086542991 -0.0038525806 -342.82166 0 814000 -342.82166 -342.82166 -0.00012668811 -0.00014283642 -0.00011831968 -0.00011890822 -342.82166 0 814100 -342.82166 -342.82166 -1.2055278e-06 2.7329412e-06 8.1849229e-07 -7.1680168e-06 -342.82166 0 814144 -342.82166 -342.82166 -1.4189137e-08 -8.9266919e-08 4.8846667e-08 -2.1471599e-09 -342.82166 0 Loop time of 0.6467 on 1 procs for 962 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.820952561 -342.821656008 -342.821656008 Force two-norm initial, final = 0.3994 1.39277e-10 Force max component initial, final = 0.385717 1.10681e-10 Final line search alpha, max atom move = 1 1.10681e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4871 | 0.4871 | 0.4871 | 0.0 | 75.32 Neigh | 0.073253 | 0.073253 | 0.073253 | 0.0 | 11.33 Comm | 0.02109 | 0.02109 | 0.02109 | 0.0 | 3.26 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.08 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.17 Other | | 0.06368 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 814144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814144 -342.85471 -342.85471 -144.7819 37.171106 -17.898131 -453.61866 -342.85471 0 814200 -342.85613 -342.85613 6.9077051 9.8061964 -3.9853323 14.902251 -342.85613 0 814300 -342.85618 -342.85618 4.0237698 -0.54711331 7.527694 5.0907288 -342.85618 0 814400 -342.85618 -342.85618 -0.055253309 0.75641967 0.12501962 -1.0471992 -342.85618 0 814500 -342.85618 -342.85618 -0.040266241 -0.028451087 -0.049443426 -0.042904211 -342.85618 0 814600 -342.85618 -342.85618 0.0035119436 -0.0028105408 0.031140234 -0.017793862 -342.85618 0 814700 -342.85618 -342.85618 -0.0013078318 -0.0014047614 -0.0011209321 -0.001397802 -342.85618 0 814800 -342.85618 -342.85618 1.8845262e-05 1.3195287e-05 2.892727e-05 1.4413228e-05 -342.85618 0 814821 -342.85618 -342.85618 -7.3004144e-08 1.6693372e-05 -1.213932e-05 -4.7730653e-06 -342.85618 0 Loop time of 0.411393 on 1 procs for 677 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.854714933 -342.856182326 -342.856182326 Force two-norm initial, final = 0.582948 2.91282e-08 Force max component initial, final = 0.562441 2.06936e-08 Final line search alpha, max atom move = 1 2.06936e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3115 | 0.3115 | 0.3115 | 0.0 | 75.72 Neigh | 0.032999 | 0.032999 | 0.032999 | 0.0 | 8.02 Comm | 0.017416 | 0.017416 | 0.017416 | 0.0 | 4.23 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.06 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.19 Other | | 0.04845 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 814821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814821 -342.9049 -342.9049 -162.08276 102.89113 -12.524628 -576.61477 -342.9049 0 814900 -342.90728 -342.90728 -3.0188388 -9.8799209 1.2527962 -0.42939171 -342.90728 0 815000 -342.90734 -342.90734 -4.1868083 -5.3168561 -1.424825 -5.8187439 -342.90734 0 815100 -342.90734 -342.90734 -0.12983548 0.68426946 -0.12838561 -0.94539029 -342.90734 0 815200 -342.90734 -342.90734 -0.43888835 -0.43996785 -0.52662075 -0.35007645 -342.90734 0 815292 -342.90734 -342.90734 -0.00060289791 -0.00091387781 -0.00067522777 -0.00021958815 -342.90734 0 Loop time of 0.27843 on 1 procs for 471 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 = -342.904903613 -342.907339672 -342.907339672 Force two-norm initial, final = 0.749079 2.52418e-06 Force max component initial, final = 0.71482 1.13257e-06 Final line search alpha, max atom move = 1 1.13257e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20145 | 0.20145 | 0.20145 | 0.0 | 72.35 Neigh | 0.032652 | 0.032652 | 0.032652 | 0.0 | 11.73 Comm | 0.012381 | 0.012381 | 0.012381 | 0.0 | 4.45 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.06 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.19 Other | | 0.03125 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 815292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815292 -342.97493 -342.97493 -166.36842 190.9934 -3.3575091 -686.74114 -342.97493 0 815300 -342.9776 -342.9776 24.006004 22.916546 -13.770414 62.871879 -342.9776 0 815400 -342.97851 -342.97851 -24.387801 -27.513772 -29.525863 -16.12377 -342.97851 0 815500 -342.97852 -342.97852 0.02309541 0.4151856 -0.13418066 -0.21171871 -342.97852 0 815600 -342.97852 -342.97852 -0.41151255 -0.13334026 -0.24113225 -0.86006512 -342.97852 0 815680 -342.97852 -342.97852 -0.094148215 -0.080302074 -0.15218063 -0.049961943 -342.97852 0 Loop time of 0.434316 on 1 procs for 388 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.974932867 -342.978522934 -342.978522934 Force two-norm initial, final = 0.910418 0.000261533 Force max component initial, final = 0.851164 0.000188585 Final line search alpha, max atom move = 1 0.000188585 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3094 | 0.3094 | 0.3094 | 0.0 | 71.24 Neigh | 0.043858 | 0.043858 | 0.043858 | 0.0 | 10.10 Comm | 0.010505 | 0.010505 | 0.010505 | 0.0 | 2.42 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.04 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.11 Other | | 0.06993 | | | 16.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 815680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815680 -343.06762 -343.06762 -149.07974 303.35661 13.921966 -764.5178 -343.06762 0 815700 -343.07161 -343.07161 -64.151697 -109.22282 112.04396 -195.27623 -343.07161 0 815800 -343.07214 -343.07214 -32.367591 -39.602605 -27.513894 -29.986273 -343.07214 0 815900 -343.0722 -343.0722 3.8427032 2.3306608 1.18945 8.0079987 -343.0722 0 816000 -343.0722 -343.0722 -0.10897888 -0.18855819 -0.26302783 0.12464937 -343.0722 0 816100 -343.0722 -343.0722 -0.077067674 -0.0076471576 0.016722738 -0.2402786 -343.0722 0 816200 -343.0722 -343.0722 0.02326223 0.040672221 0.029303151 -0.00018868369 -343.0722 0 816300 -343.0722 -343.0722 0.0012226764 0.011776903 0.0002686134 -0.0083774867 -343.0722 0 816400 -343.0722 -343.0722 -4.0313932e-05 -1.2276793e-06 0.00033290163 -0.00045261575 -343.0722 0 816500 -343.0722 -343.0722 7.0396277e-08 5.5454353e-08 2.4747506e-07 -9.1740581e-08 -343.0722 0 816566 -343.0722 -343.0722 -1.7179568e-07 -2.0599217e-07 -1.3421961e-07 -1.7517525e-07 -343.0722 0 Loop time of 0.857751 on 1 procs for 886 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.067618396 -343.072201915 -343.072201915 Force two-norm initial, final = 1.04867 3.74948e-10 Force max component initial, final = 0.947344 2.55124e-10 Final line search alpha, max atom move = 1 2.55124e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6376 | 0.6376 | 0.6376 | 0.0 | 74.33 Neigh | 0.057616 | 0.057616 | 0.057616 | 0.0 | 6.72 Comm | 0.050886 | 0.050886 | 0.050886 | 0.0 | 5.93 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.04 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.11 Other | | 0.1104 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 816566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816566 -343.18341 -343.18341 -96.542034 454.54835 43.352064 -787.52652 -343.18341 0 816600 -343.18797 -343.18797 7.4952031 53.871103 -13.538189 -17.847305 -343.18797 0 816700 -343.18838 -343.18838 3.3706916 7.5863169 -0.20582263 2.7315805 -343.18838 0 816800 -343.18841 -343.18841 1.6783583 0.1866264 3.1941148 1.6543336 -343.18841 0 816900 -343.18841 -343.18841 0.33770883 -0.2136529 0.87881568 0.3479637 -343.18841 0 817000 -343.18841 -343.18841 -0.10689535 -0.1850019 0.11226235 -0.24794649 -343.18841 0 817100 -343.18841 -343.18841 -0.04533175 -0.12205382 -0.018165268 0.004223841 -343.18841 0 817200 -343.18841 -343.18841 -0.023998664 -0.041247096 -0.027587775 -0.0031611218 -343.18841 0 817300 -343.18841 -343.18841 -0.0060479658 -0.014856914 0.020997511 -0.024284495 -343.18841 0 817400 -343.18841 -343.18841 -6.2144873e-06 7.2453006e-06 -1.1483892e-05 -1.4404871e-05 -343.18841 0 817500 -343.18841 -343.18841 -8.1793254e-07 -5.0774235e-06 3.6335285e-06 -1.0099026e-06 -343.18841 0 817600 -343.18841 -343.18841 -7.7353565e-09 -1.3883191e-08 -9.0047768e-09 -3.1810155e-10 -343.18841 0 817700 -343.18841 -343.18841 -5.2605023e-10 1.411838e-09 -1.7868675e-09 -1.2031212e-09 -343.18841 0 817719 -343.18841 -343.18841 2.5107e-09 1.4059451e-09 -9.5615329e-10 7.0823082e-09 -343.18841 0 Loop time of 1.0851 on 1 procs for 1153 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.1834079 -343.188412222 -343.188412222 Force two-norm initial, final = 1.15649 9.38034e-12 Force max component initial, final = 0.975636 8.77672e-12 Final line search alpha, max atom move = 1 8.77672e-12 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87321 | 0.87321 | 0.87321 | 0.0 | 80.47 Neigh | 0.071764 | 0.071764 | 0.071764 | 0.0 | 6.61 Comm | 0.027795 | 0.027795 | 0.027795 | 0.0 | 2.56 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.04 Modify | 0.001349 | 0.001349 | 0.001349 | 0.0 | 0.12 Other | | 0.1106 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8519 ave 8519 max 8519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8519 Ave neighs/atom = 73.4397 Neighbor list builds = 150 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817719 -343.31791 -343.31791 16.32294 689.6566 85.803872 -726.49165 -343.31791 0 817800 -343.3223 -343.3223 15.684615 22.277248 -3.9933921 28.769988 -343.3223 0 817900 -343.32245 -343.32245 -0.29584871 0.14539776 -0.94425669 -0.088687205 -343.32245 0 818000 -343.32246 -343.32246 5.0106684 6.3851166 4.8225545 3.8243341 -343.32246 0 818100 -343.32246 -343.32246 -0.46410753 -0.35052067 -0.01102438 -1.0307775 -343.32246 0 818200 -343.32246 -343.32246 0.010090668 0.014774471 0.014151927 0.0013456057 -343.32246 0 818300 -343.32246 -343.32246 3.8392847e-05 -0.0001658363 -0.00016690957 0.00044792441 -343.32246 0 818400 -343.32246 -343.32246 2.6727399e-05 0.00015396926 -9.7876587e-05 2.4089525e-05 -343.32246 0 818407 -343.32246 -343.32246 -7.4341741e-06 -2.4770711e-05 -1.5613659e-05 1.8081847e-05 -343.32246 0 Loop time of 0.428221 on 1 procs for 688 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.317907562 -343.322459603 -343.322459603 Force two-norm initial, final = 1.2681 4.86709e-08 Force max component initial, final = 0.899873 3.06609e-08 Final line search alpha, max atom move = 1 3.06609e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3017 | 0.3017 | 0.3017 | 0.0 | 70.46 Neigh | 0.046689 | 0.046689 | 0.046689 | 0.0 | 10.90 Comm | 0.020918 | 0.020918 | 0.020918 | 0.0 | 4.88 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.07 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.21 Other | | 0.05771 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 818407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818407 -343.46176 -343.46176 148.15682 930.70721 125.03265 -611.26939 -343.46176 0 818500 -343.46535 -343.46535 -16.627125 -10.371183 -23.35005 -16.160141 -343.46535 0 818600 -343.46538 -343.46538 0.96209879 0.63371612 1.1893596 1.0632207 -343.46538 0 818700 -343.46539 -343.46539 -0.10096666 -0.6490125 -1.1967282 1.5428408 -343.46539 0 818800 -343.46539 -343.46539 -0.088661007 0.83840671 0.16112789 -1.2655176 -343.46539 0 818900 -343.46539 -343.46539 0.038227541 -0.028515887 0.11418968 0.029008826 -343.46539 0 819000 -343.46539 -343.46539 0.075561477 0.087692209 0.10781665 0.031175575 -343.46539 0 819100 -343.46539 -343.46539 0.0041403608 0.0037787778 0.0023620525 0.0062802521 -343.46539 0 819125 -343.46539 -343.46539 -0.023271104 -0.038848281 -0.0089904299 -0.021974603 -343.46539 0 Loop time of 0.39621 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 = -343.461756602 -343.465388576 -343.465388576 Force two-norm initial, final = 1.40265 5.72871e-05 Force max component initial, final = 1.15278 4.808e-05 Final line search alpha, max atom move = 1 4.808e-05 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2952 | 0.2952 | 0.2952 | 0.0 | 74.51 Neigh | 0.0352 | 0.0352 | 0.0352 | 0.0 | 8.88 Comm | 0.01726 | 0.01726 | 0.01726 | 0.0 | 4.36 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.06 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.19 Other | | 0.04757 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 819125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819125 -343.60131 -343.60131 137.24563 868.68323 124.87259 -581.81893 -343.60131 0 819200 -343.60467 -343.60467 -7.803491 2.5971232 -3.4223294 -22.585267 -343.60467 0 819300 -343.60473 -343.60473 -10.026645 -10.135693 -2.6314061 -17.312837 -343.60473 0 819400 -343.60474 -343.60474 1.4627112 1.0365683 1.1663154 2.1852499 -343.60474 0 819500 -343.60474 -343.60474 0.012612602 0.0088807478 0.011513098 0.017443961 -343.60474 0 819600 -343.60474 -343.60474 0.00074144656 -0.00050715946 0.0011769301 0.001554569 -343.60474 0 819609 -343.60474 -343.60474 -0.00033184329 -0.00016572543 -0.0020556363 0.0012258319 -343.60474 0 Loop time of 0.361458 on 1 procs for 484 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.601313354 -343.604737625 -343.604737625 Force two-norm initial, final = 1.31885 2.983e-06 Force max component initial, final = 1.07609 2.5473e-06 Final line search alpha, max atom move = 1 2.5473e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25781 | 0.25781 | 0.25781 | 0.0 | 71.32 Neigh | 0.03586 | 0.03586 | 0.03586 | 0.0 | 9.92 Comm | 0.032322 | 0.032322 | 0.032322 | 0.0 | 8.94 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.04 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.13 Other | | 0.03483 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 140 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819609 -343.72598 -343.72598 -181.45802 159.85617 82.900947 -787.13118 -343.72598 0 819700 -343.73202 -343.73202 16.008255 -0.92807526 24.120693 24.832146 -343.73202 0 819800 -343.73216 -343.73216 13.273474 16.423174 3.9553066 19.44194 -343.73216 0 819900 -343.73216 -343.73216 7.673631 15.363847 0.27283056 7.3842155 -343.73216 0 820000 -343.73217 -343.73217 0.029387226 0.016878575 0.031289955 0.039993146 -343.73217 0 820100 -343.73217 -343.73217 0.0079088219 0.0088342802 0.012140426 0.0027517594 -343.73217 0 820200 -343.73217 -343.73217 0.00096789348 0.0011763696 0.00085763559 0.00086967522 -343.73217 0 820300 -343.73217 -343.73217 0.00017578883 2.1821464e-05 0.00015813926 0.00034740576 -343.73217 0 820400 -343.73217 -343.73217 2.846105e-07 5.2107346e-07 4.8804074e-07 -1.5528269e-07 -343.73217 0 820500 -343.73217 -343.73217 -5.3882857e-09 -7.8436404e-09 -5.3469792e-09 -2.9742374e-09 -343.73217 0 820541 -343.73217 -343.73217 -6.5826162e-09 -3.7357818e-09 -1.0132571e-08 -5.8794958e-09 -343.73217 0 Loop time of 0.548852 on 1 procs for 932 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.725984159 -343.732167424 -343.732167424 Force two-norm initial, final = 1.03842 1.53257e-11 Force max component initial, final = 0.975193 1.25511e-11 Final line search alpha, max atom move = 1 1.25511e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41009 | 0.41009 | 0.41009 | 0.0 | 74.72 Neigh | 0.061447 | 0.061447 | 0.061447 | 0.0 | 11.20 Comm | 0.019734 | 0.019734 | 0.019734 | 0.0 | 3.60 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.05 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.16 Other | | 0.0564 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 144 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820541 -343.83745 -343.83745 -553.6517 -690.39981 56.740338 -1027.2956 -343.83745 0 820600 -343.84708 -343.84708 -12.382972 -2.0174303 16.865878 -51.997363 -343.84708 0 820700 -343.8475 -343.8475 -1.1842613 1.8698663 -1.7953785 -3.6272718 -343.8475 0 820800 -343.84754 -343.84754 1.8923001 2.4536313 4.4742253 -1.2509563 -343.84754 0 820900 -343.84754 -343.84754 0.43938968 1.1895023 -0.54906901 0.67773572 -343.84754 0 821000 -343.84754 -343.84754 0.013037121 -0.01092812 0.039729516 0.010309967 -343.84754 0 821100 -343.84754 -343.84754 0.0076815747 0.012590239 0.016905472 -0.0064509867 -343.84754 0 821200 -343.84754 -343.84754 0.00039533222 0.00020642651 0.00066224938 0.00031732078 -343.84754 0 821300 -343.84754 -343.84754 -1.5431961e-06 -3.2679594e-05 2.4123683e-05 3.9263232e-06 -343.84754 0 821346 -343.84754 -343.84754 1.8859862e-06 1.7023024e-06 1.9477962e-06 2.0078599e-06 -343.84754 0 Loop time of 0.834912 on 1 procs for 805 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.837454783 -343.847540671 -343.847540671 Force two-norm initial, final = 1.57609 4.05757e-09 Force max component initial, final = 1.27253 2.48717e-09 Final line search alpha, max atom move = 1 2.48717e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64052 | 0.64052 | 0.64052 | 0.0 | 76.72 Neigh | 0.052616 | 0.052616 | 0.052616 | 0.0 | 6.30 Comm | 0.034321 | 0.034321 | 0.034321 | 0.0 | 4.11 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.03 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.11 Other | | 0.1063 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 153 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 : 821346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821346 -343.93709 -343.93709 -653.74489 -1019.9118 85.107615 -1026.4304 -343.93709 0 821400 -343.94717 -343.94717 -13.41006 -17.967229 -29.836126 7.573174 -343.94717 0 821500 -343.94755 -343.94755 1.3406712 -0.35562549 3.1685348 1.2091045 -343.94755 0 821600 -343.94756 -343.94756 0.022705997 -0.083780326 0.066920784 0.084977533 -343.94756 0 821700 -343.94757 -343.94757 0.20876138 0.16948303 0.47554189 -0.018740797 -343.94757 0 821763 -343.94757 -343.94757 -0.013601743 -0.00518033 -0.021266399 -0.0143585 -343.94757 0 Loop time of 0.22951 on 1 procs for 417 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.937090925 -343.947565065 -343.947565065 Force two-norm initial, final = 1.83109 3.779e-05 Force max component initial, final = 1.27084 2.63031e-05 Final line search alpha, max atom move = 1 2.63031e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16208 | 0.16208 | 0.16208 | 0.0 | 70.62 Neigh | 0.033698 | 0.033698 | 0.033698 | 0.0 | 14.68 Comm | 0.010319 | 0.010319 | 0.010319 | 0.0 | 4.50 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.05 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.17 Other | | 0.02291 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 135 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 : 821763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821763 -344.0145 -344.0145 -533.59407 -927.16682 146.30346 -819.91884 -344.0145 0 821800 -344.02129 -344.02129 -23.201408 -39.30159 -43.179938 12.877303 -344.02129 0 821900 -344.02171 -344.02171 -4.9723652 -22.411001 0.67221143 6.8216943 -344.02171 0 822000 -344.02173 -344.02173 0.029744941 0.6778988 -0.5266287 -0.062035283 -344.02173 0 822100 -344.02173 -344.02173 -0.031007441 -0.014611994 -0.059616841 -0.018793487 -344.02173 0 822200 -344.02173 -344.02173 0.15789403 0.15578003 0.27166845 0.046233614 -344.02173 0 822300 -344.02173 -344.02173 -0.048809021 -0.088673139 -0.030382521 -0.027371403 -344.02173 0 822400 -344.02173 -344.02173 -0.013170457 0.058064026 0.025480182 -0.12305558 -344.02173 0 822500 -344.02173 -344.02173 -0.00018441902 0.0031116383 -0.0020218209 -0.0016430744 -344.02173 0 822600 -344.02173 -344.02173 -6.8745262e-06 -1.4223229e-05 -2.3281007e-05 1.6880658e-05 -344.02173 0 822650 -344.02173 -344.02173 -2.7484694e-06 -5.8084348e-06 -7.0611716e-07 -1.7308561e-06 -344.02173 0 Loop time of 0.501217 on 1 procs for 887 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.014497485 -344.021733097 -344.021733097 Force two-norm initial, final = 1.57058 7.73796e-09 Force max component initial, final = 1.14731 7.18899e-09 Final line search alpha, max atom move = 1 7.18899e-09 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39746 | 0.39746 | 0.39746 | 0.0 | 79.30 Neigh | 0.034307 | 0.034307 | 0.034307 | 0.0 | 6.84 Comm | 0.018245 | 0.018245 | 0.018245 | 0.0 | 3.64 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.05 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.16 Other | | 0.05014 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 127 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822650 -344.06057 -344.06057 -313.05836 -681.69795 227.05959 -484.53671 -344.06057 0 822700 -344.06355 -344.06355 13.769886 95.475951 -17.995105 -36.171189 -344.06355 0 822800 -344.06371 -344.06371 -2.0131363 18.790281 3.9474983 -28.777188 -344.06371 0 822900 -344.06373 -344.06373 0.4974295 8.2952206 0.36443386 -7.167366 -344.06373 0 823000 -344.06374 -344.06374 1.6192163 1.0783843 2.3588035 1.420461 -344.06374 0 823100 -344.06374 -344.06374 0.0028308836 -0.014788952 0.018720936 0.0045606666 -344.06374 0 823200 -344.06374 -344.06374 0.0035869349 0.0072478888 -0.0015424848 0.0050554006 -344.06374 0 823300 -344.06374 -344.06374 0.0015362734 -9.9045418e-05 6.7149182e-05 0.0046407164 -344.06374 0 823320 -344.06374 -344.06374 0.0031371132 -0.0031013531 0.0076830418 0.0048296509 -344.06374 0 Loop time of 0.651907 on 1 procs for 670 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.060573361 -344.063737367 -344.063737367 Force two-norm initial, final = 1.08852 1.28946e-05 Force max component initial, final = 0.84319 9.49571e-06 Final line search alpha, max atom move = 1 9.49571e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51666 | 0.51666 | 0.51666 | 0.0 | 79.25 Neigh | 0.06412 | 0.06412 | 0.06412 | 0.0 | 9.84 Comm | 0.030653 | 0.030653 | 0.030653 | 0.0 | 4.70 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.11 Other | | 0.03959 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 140 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823320 -344.07328 -344.07328 -36.968655 -378.19827 323.28557 -55.993263 -344.07328 0 823400 -344.07423 -344.07423 -16.172995 1.7911289 -27.556584 -22.753529 -344.07423 0 823500 -344.07425 -344.07425 0.075267723 0.17547787 1.231105 -1.1807797 -344.07425 0 823600 -344.07426 -344.07426 6.683545 -3.7173307 19.067868 4.700098 -344.07426 0 823672 -344.07426 -344.07426 0.0058295921 -0.010957239 -0.01864064 0.047086655 -344.07426 0 Loop time of 0.35182 on 1 procs for 352 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.073281412 -344.074256624 -344.074256624 Force two-norm initial, final = 0.627287 8.99299e-05 Force max component initial, final = 0.467674 5.82264e-05 Final line search alpha, max atom move = 1 5.82264e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22758 | 0.22758 | 0.22758 | 0.0 | 64.69 Neigh | 0.052143 | 0.052143 | 0.052143 | 0.0 | 14.82 Comm | 0.0078695 | 0.0078695 | 0.0078695 | 0.0 | 2.24 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.09 Other | | 0.06383 | | | 18.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 823672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823672 -344.05771 -344.05771 175.21928 -167.43879 410.33659 282.76003 -344.05771 0 823700 -344.05857 -344.05857 3.5001378 36.002834 9.2907456 -34.793166 -344.05857 0 823800 -344.05864 -344.05864 0.44532445 0.21392195 0.74435196 0.37769945 -344.05864 0 823900 -344.05864 -344.05864 0.93107525 0.92066557 0.96760705 0.90495312 -344.05864 0 824000 -344.05864 -344.05864 0.012528071 0.21921575 -0.98651108 0.80487955 -344.05864 0 824100 -344.05864 -344.05864 2.125345e-05 -2.4877514e-05 0.0027887485 -0.0027001107 -344.05864 0 824200 -344.05864 -344.05864 -0.0024280035 -0.001096882 0.00047221868 -0.0066593473 -344.05864 0 824300 -344.05864 -344.05864 0.00018980163 0.0011961727 -0.0002476992 -0.00037906865 -344.05864 0 824400 -344.05864 -344.05864 -0.00050922475 -0.00051979474 -0.00049500728 -0.00051287222 -344.05864 0 824500 -344.05864 -344.05864 3.5239923e-08 4.5425913e-08 -1.5876452e-08 7.6170309e-08 -344.05864 0 824600 -344.05864 -344.05864 1.0461608e-08 1.1277779e-08 8.3299297e-09 1.1777116e-08 -344.05864 0 824700 -344.05864 -344.05864 5.8927252e-09 1.2115575e-08 2.0430703e-10 5.3582932e-09 -344.05864 0 824800 -344.05864 -344.05864 -4.5491521e-09 1.694344e-09 -6.2569321e-09 -9.0848681e-09 -344.05864 0 824848 -344.05864 -344.05864 -2.2883507e-09 -5.4995155e-09 3.3042035e-09 -4.6697402e-09 -344.05864 0 Loop time of 0.818525 on 1 procs for 1176 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.057708843 -344.058639966 -344.058639966 Force two-norm initial, final = 0.658907 9.87883e-12 Force max component initial, final = 0.507404 6.80379e-12 Final line search alpha, max atom move = 1 6.80379e-12 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66048 | 0.66048 | 0.66048 | 0.0 | 80.69 Neigh | 0.016448 | 0.016448 | 0.016448 | 0.0 | 2.01 Comm | 0.046623 | 0.046623 | 0.046623 | 0.0 | 5.70 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.04 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.14 Other | | 0.09352 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 824848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824848 -344.02123 -344.02123 261.35424 -103.53919 469.10826 418.49366 -344.02123 0 824900 -344.02276 -344.02276 6.5152634 -0.59109876 4.7917517 15.345137 -344.02276 0 825000 -344.0228 -344.0228 0.651918 1.1341068 -4.7954432 5.6170904 -344.0228 0 825100 -344.02281 -344.02281 -0.049200239 -0.070351592 -0.13427009 0.057020963 -344.02281 0 825200 -344.02281 -344.02281 -0.010144433 -0.031283538 -0.031406519 0.032256758 -344.02281 0 825300 -344.02281 -344.02281 0.00054612028 -0.0050605872 -0.00035740093 0.0070563489 -344.02281 0 825373 -344.02281 -344.02281 -0.0001525736 -0.00031449637 3.9608128e-05 -0.00018283257 -344.02281 0 Loop time of 0.445981 on 1 procs for 525 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.021228711 -344.0228056 -344.0228056 Force two-norm initial, final = 0.801423 4.53384e-07 Force max component initial, final = 0.580161 3.89151e-07 Final line search alpha, max atom move = 1 3.89151e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34624 | 0.34624 | 0.34624 | 0.0 | 77.63 Neigh | 0.020554 | 0.020554 | 0.020554 | 0.0 | 4.61 Comm | 0.012849 | 0.012849 | 0.012849 | 0.0 | 2.88 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.04 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.12 Other | | 0.06561 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 825373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825373 -343.96898 -343.96898 326.07937 -62.487266 533.83507 506.89032 -343.96898 0 825400 -343.97091 -343.97091 11.917533 6.9127295 0.20599053 28.633878 -343.97091 0 825500 -343.97109 -343.97109 1.3468405 -0.32230592 3.1077219 1.2551056 -343.97109 0 825600 -343.97109 -343.97109 -0.91806414 -0.0022105787 -1.1785242 -1.5734576 -343.97109 0 825700 -343.97109 -343.97109 -0.068608937 -0.082399284 -0.08588068 -0.037546847 -343.97109 0 825800 -343.97109 -343.97109 -0.099692255 -0.15645053 -0.35366692 0.21104069 -343.97109 0 825900 -343.97109 -343.97109 0.024437577 -0.0052672029 0.047704377 0.030875556 -343.97109 0 826000 -343.97109 -343.97109 -0.0032311811 -0.0050580715 -0.0015327181 -0.0031027535 -343.97109 0 826100 -343.97109 -343.97109 -5.9002929e-05 6.7199257e-05 -0.00018172352 -6.2484518e-05 -343.97109 0 826194 -343.97109 -343.97109 2.0052712e-07 -5.0598604e-06 4.0176135e-06 1.6438282e-06 -343.97109 0 Loop time of 0.352311 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 = -343.968981738 -343.971088194 -343.971088194 Force two-norm initial, final = 0.929777 2.13423e-08 Force max component initial, final = 0.660347 6.26245e-09 Final line search alpha, max atom move = 1 6.26245e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26891 | 0.26891 | 0.26891 | 0.0 | 76.33 Neigh | 0.024607 | 0.024607 | 0.024607 | 0.0 | 6.98 Comm | 0.015158 | 0.015158 | 0.015158 | 0.0 | 4.30 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.09 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.19 Other | | 0.04266 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826194 -343.90617 -343.90617 355.92171 -39.189049 563.56081 543.39336 -343.90617 0 826200 -343.9078 -343.9078 -599.22054 -478.96683 -694.7841 -623.9107 -343.9078 0 826300 -343.90848 -343.90848 -4.0382424 -2.8002572 13.452955 -22.767426 -343.90848 0 826400 -343.90851 -343.90851 1.8117669 3.7659845 1.5629644 0.1063519 -343.90851 0 826500 -343.90851 -343.90851 -0.10120207 0.17746978 -0.44651761 -0.034558381 -343.90851 0 826600 -343.90851 -343.90851 -0.0014975126 0.0047542181 0.0001559283 -0.0094026841 -343.90851 0 826700 -343.90851 -343.90851 -0.00010870366 -9.831069e-05 -7.9845979e-05 -0.00014795432 -343.90851 0 826800 -343.90851 -343.90851 -1.3785622e-05 -1.9145848e-05 -1.7979896e-05 -4.2311226e-06 -343.90851 0 826900 -343.90851 -343.90851 -1.0708031e-06 -1.0439286e-06 -9.8607818e-07 -1.1824025e-06 -343.90851 0 827000 -343.90851 -343.90851 -7.8136521e-09 9.3315205e-09 -2.23898e-08 -1.0382677e-08 -343.90851 0 827100 -343.90851 -343.90851 -1.9287618e-09 4.5256121e-10 -2.4612947e-09 -3.7775519e-09 -343.90851 0 827106 -343.90851 -343.90851 -1.1740167e-09 1.6334793e-09 -2.7747544e-09 -2.3807751e-09 -343.90851 0 Loop time of 0.617668 on 1 procs for 912 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.906171086 -343.908510038 -343.908510038 Force two-norm initial, final = 0.986129 6.73071e-12 Force max component initial, final = 0.697297 3.43296e-12 Final line search alpha, max atom move = 1 3.43296e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4701 | 0.4701 | 0.4701 | 0.0 | 76.11 Neigh | 0.040211 | 0.040211 | 0.040211 | 0.0 | 6.51 Comm | 0.035289 | 0.035289 | 0.035289 | 0.0 | 5.71 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.06 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.14 Other | | 0.07087 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 115 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 : 827106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827106 -343.84086 -343.84086 316.0814 -66.376301 514.52247 500.09804 -343.84086 0 827200 -343.84284 -343.84284 -22.305945 -2.1507894 -30.256211 -34.510833 -343.84284 0 827300 -343.84287 -343.84287 -0.44822119 3.6863602 -2.8119375 -2.2190862 -343.84287 0 827400 -343.84287 -343.84287 -1.1715488 -0.20864542 -1.4553469 -1.8506542 -343.84287 0 827500 -343.84287 -343.84287 -0.0021710081 0.068654122 -0.027325422 -0.047841724 -343.84287 0 827600 -343.84287 -343.84287 -0.0032887716 -0.002875025 -0.0035732122 -0.0034180775 -343.84287 0 827700 -343.84287 -343.84287 -9.7706421e-05 2.0523767e-05 -0.00031296674 -6.7628964e-07 -343.84287 0 827800 -343.84287 -343.84287 -2.3907202e-07 -8.3465962e-07 -9.0917202e-07 1.0266156e-06 -343.84287 0 827900 -343.84287 -343.84287 -7.7360035e-08 -9.3785809e-08 -7.5323654e-08 -6.2970642e-08 -343.84287 0 827929 -343.84287 -343.84287 7.7967066e-09 7.7103534e-09 9.9155176e-09 5.7642487e-09 -343.84287 0 Loop time of 0.387016 on 1 procs for 823 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 = -343.840861484 -343.842873774 -343.842873774 Force two-norm initial, final = 0.906115 2.15177e-11 Force max component initial, final = 0.636808 1.22714e-11 Final line search alpha, max atom move = 1 1.22714e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28876 | 0.28876 | 0.28876 | 0.0 | 74.61 Neigh | 0.029562 | 0.029562 | 0.029562 | 0.0 | 7.64 Comm | 0.017926 | 0.017926 | 0.017926 | 0.0 | 4.63 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.07 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.19 Other | | 0.04976 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827929 -343.78296 -343.78296 249.69642 -89.653027 425.26397 413.47833 -343.78296 0 828000 -343.78432 -343.78432 -6.0827379 -2.7601329 -4.9366296 -10.551451 -343.78432 0 828100 -343.78436 -343.78436 -0.25364901 -0.37583923 0.045767064 -0.43087487 -343.78436 0 828200 -343.78436 -343.78436 0.99562658 1.7156041 0.47751121 0.79376446 -343.78436 0 828300 -343.78436 -343.78436 0.0042133596 0.0012445489 0.0034874297 0.0079081001 -343.78436 0 828400 -343.78436 -343.78436 -1.978177e-07 9.5367996e-07 -1.4162942e-06 -1.3083892e-07 -343.78436 0 828500 -343.78436 -343.78436 4.1236429e-09 -3.9597119e-09 5.360634e-09 1.0970007e-08 -343.78436 0 828589 -343.78436 -343.78436 -1.5406313e-09 -8.6967728e-11 1.3518978e-10 -4.670116e-09 -343.78436 0 Loop time of 0.586594 on 1 procs for 660 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.782962694 -343.784356014 -343.784356014 Force two-norm initial, final = 0.753463 7.41537e-12 Force max component initial, final = 0.526484 5.78216e-12 Final line search alpha, max atom move = 1 5.78216e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44349 | 0.44349 | 0.44349 | 0.0 | 75.60 Neigh | 0.046395 | 0.046395 | 0.046395 | 0.0 | 7.91 Comm | 0.0154 | 0.0154 | 0.0154 | 0.0 | 2.63 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.04 Modify | 0.012902 | 0.012902 | 0.012902 | 0.0 | 2.20 Other | | 0.06819 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 Neighbor list builds = 115 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828589 -343.74161 -343.74161 211.46765 -45.917727 346.14148 334.17918 -343.74161 0 828600 -343.74228 -343.74228 16.000754 16.908493 17.153423 13.940346 -343.74228 0 828700 -343.7425 -343.7425 14.928797 6.6429319 8.4171284 29.72633 -343.7425 0 828800 -343.74251 -343.74251 0.26988888 2.0182113 0.098412238 -1.3069569 -343.74251 0 828900 -343.74251 -343.74251 0.33822729 0.5894504 0.56107957 -0.13584812 -343.74251 0 829000 -343.74251 -343.74251 0.14825914 0.14439419 0.12886863 0.17151461 -343.74251 0 829100 -343.74251 -343.74251 -0.0027779612 -0.0015625973 -0.0043189921 -0.0024522943 -343.74251 0 829200 -343.74251 -343.74251 -8.5819394e-05 -7.2505115e-05 -0.00039101901 0.00020606594 -343.74251 0 829300 -343.74251 -343.74251 8.8077925e-09 -1.1510136e-09 -4.9410234e-08 7.6984625e-08 -343.74251 0 829400 -343.74251 -343.74251 1.8211886e-08 4.7707522e-08 1.8217881e-08 -1.1289745e-08 -343.74251 0 829500 -343.74251 -343.74251 2.1258533e-08 1.6914952e-08 2.8487943e-08 1.8372705e-08 -343.74251 0 829600 -343.74251 -343.74251 4.1796578e-09 -2.1538778e-08 -4.0381782e-09 3.8115929e-08 -343.74251 0 829647 -343.74251 -343.74251 -1.0181437e-09 -6.5925544e-10 -6.4661495e-10 -1.7485607e-09 -343.74251 0 Loop time of 1.05026 on 1 procs for 1058 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.741614391 -343.742506489 -343.742506489 Force two-norm initial, final = 0.606345 2.95181e-12 Force max component initial, final = 0.428633 2.16547e-12 Final line search alpha, max atom move = 1 2.16547e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76983 | 0.76983 | 0.76983 | 0.0 | 73.30 Neigh | 0.025225 | 0.025225 | 0.025225 | 0.0 | 2.40 Comm | 0.047909 | 0.047909 | 0.047909 | 0.0 | 4.56 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.04 Modify | 0.015826 | 0.015826 | 0.015826 | 0.0 | 1.51 Other | | 0.1911 | | | 18.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 829647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829647 -343.72293 -343.72293 133.16991 -2.4237564 187.8686 214.06488 -343.72293 0 829700 -343.72331 -343.72331 -3.0181721 -2.6234727 3.125281 -9.5563245 -343.72331 0 829800 -343.72333 -343.72333 -0.76490855 -0.24238502 -0.055328205 -1.9970124 -343.72333 0 829900 -343.72333 -343.72333 -0.010645261 -0.040157853 -0.047158709 0.05538078 -343.72333 0 830000 -343.72333 -343.72333 0.073283282 -0.33119751 0.61382805 -0.062780698 -343.72333 0 830100 -343.72333 -343.72333 -0.0047777887 -0.034345185 0.0080159743 0.011995845 -343.72333 0 830200 -343.72333 -343.72333 -0.004880394 -0.011810182 -0.0010007095 -0.0018302904 -343.72333 0 830300 -343.72333 -343.72333 -0.0030252032 -0.0035414323 -0.0017211287 -0.0038130486 -343.72333 0 830400 -343.72333 -343.72333 -1.7586315e-05 -1.7737114e-05 -1.6611592e-05 -1.8410238e-05 -343.72333 0 830500 -343.72333 -343.72333 7.7470899e-09 -1.075416e-08 2.0667099e-08 1.3328331e-08 -343.72333 0 830569 -343.72333 -343.72333 -1.4230699e-09 -6.8896133e-09 2.6777072e-09 -5.730358e-11 -343.72333 0 Loop time of 0.5282 on 1 procs for 922 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.722934973 -343.72333326 -343.72333326 Force two-norm initial, final = 0.358405 9.27082e-12 Force max component initial, final = 0.265137 8.53496e-12 Final line search alpha, max atom move = 1 8.53496e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43028 | 0.43028 | 0.43028 | 0.0 | 81.46 Neigh | 0.018592 | 0.018592 | 0.018592 | 0.0 | 3.52 Comm | 0.019213 | 0.019213 | 0.019213 | 0.0 | 3.64 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.06 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.18 Other | | 0.0588 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 830569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830569 -343.72872 -343.72872 -14.348973 -6.2528557 -72.7763 35.982237 -343.72872 0 830600 -343.72884 -343.72884 1.6453585 -3.3745672 3.8874641 4.4231786 -343.72884 0 830700 -343.72884 -343.72884 3.033929 4.8310123 11.640564 -7.3697894 -343.72884 0 830800 -343.72885 -343.72885 0.099223959 0.093928181 0.055041178 0.14870252 -343.72885 0 830900 -343.72885 -343.72885 7.2386434e-05 0.00019916537 -0.0035348568 0.0035528508 -343.72885 0 831000 -343.72885 -343.72885 -8.2176981e-07 -4.6872091e-07 -4.0023608e-07 -1.5963525e-06 -343.72885 0 831100 -343.72885 -343.72885 -6.8365349e-09 -2.0001559e-08 -8.2538068e-09 7.7457609e-09 -343.72885 0 831138 -343.72885 -343.72885 5.754939e-10 5.0022789e-10 2.8713978e-10 9.3911402e-10 -343.72885 0 Loop time of 0.275937 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.728724602 -343.728845737 -343.728845737 Force two-norm initial, final = 0.107703 2.34377e-12 Force max component initial, final = 0.0901517 1.16326e-12 Final line search alpha, max atom move = 1 1.16326e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21638 | 0.21638 | 0.21638 | 0.0 | 78.42 Neigh | 0.0087423 | 0.0087423 | 0.0087423 | 0.0 | 3.17 Comm | 0.012049 | 0.012049 | 0.012049 | 0.0 | 4.37 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.11 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.20 Other | | 0.03789 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 831138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831138 -343.75776 -343.75776 -125.85898 13.147285 -281.39131 -109.33291 -343.75776 0 831200 -343.7581 -343.7581 0.11441647 0.094666715 1.415912 -1.1673293 -343.7581 0 831300 -343.75811 -343.75811 -1.6551502 -0.019679933 -2.7706495 -2.1751212 -343.75811 0 831400 -343.75811 -343.75811 -0.12091305 -0.13037114 -0.10153677 -0.13083124 -343.75811 0 831500 -343.75811 -343.75811 0.047432693 -0.19991966 0.13354949 0.20866824 -343.75811 0 831589 -343.75811 -343.75811 0.0017533174 -0.00010083093 0.0023702706 0.0029905126 -343.75811 0 Loop time of 0.247032 on 1 procs for 451 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.757761752 -343.758106213 -343.758106213 Force two-norm initial, final = 0.380295 5.22015e-06 Force max component initial, final = 0.348567 3.7039e-06 Final line search alpha, max atom move = 1 3.7039e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19636 | 0.19636 | 0.19636 | 0.0 | 79.49 Neigh | 0.010335 | 0.010335 | 0.010335 | 0.0 | 4.18 Comm | 0.0095339 | 0.0095339 | 0.0095339 | 0.0 | 3.86 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.06 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.19 Other | | 0.03018 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 831589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831589 -343.80573 -343.80573 -193.17006 38.236422 -402.28487 -215.46174 -343.80573 0 831600 -343.80641 -343.80641 -13.995197 -14.146048 -18.424659 -9.4148836 -343.80641 0 831700 -343.8065 -343.8065 -0.27454086 -0.4860459 -0.41198452 0.074407843 -343.8065 0 831800 -343.8065 -343.8065 -0.05199113 -0.004766436 -0.36164771 0.21044075 -343.8065 0 831900 -343.8065 -343.8065 -0.15392847 -0.13429021 -0.40465775 0.077162556 -343.8065 0 832000 -343.8065 -343.8065 -0.011865316 0.0012782485 0.021771659 -0.058645854 -343.8065 0 832100 -343.8065 -343.8065 -0.0016620451 0.0049868628 -0.022175618 0.01220262 -343.8065 0 832132 -343.8065 -343.8065 -0.0013826466 -0.022658437 -0.00050142369 0.019011921 -343.8065 0 Loop time of 0.595085 on 1 procs for 543 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.805726492 -343.806497966 -343.806497966 Force two-norm initial, final = 0.57622 4.53136e-05 Force max component initial, final = 0.498254 2.80541e-05 Final line search alpha, max atom move = 1 2.80541e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48813 | 0.48813 | 0.48813 | 0.0 | 82.03 Neigh | 0.024167 | 0.024167 | 0.024167 | 0.0 | 4.06 Comm | 0.013711 | 0.013711 | 0.013711 | 0.0 | 2.30 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.04 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.12 Other | | 0.06813 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 45 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832132 -343.86461 -343.86461 -251.22159 31.682116 -483.80406 -301.54283 -343.86461 0 832200 -343.86582 -343.86582 4.3563792 7.6389754 3.6720381 1.7581241 -343.86582 0 832300 -343.86584 -343.86584 -0.1134614 -0.17587783 -0.043992044 -0.12051433 -343.86584 0 832400 -343.86584 -343.86584 -0.36870952 -0.40152458 -0.65806822 -0.046535744 -343.86584 0 832500 -343.86584 -343.86584 0.075731777 0.060092925 0.055219044 0.11188336 -343.86584 0 832600 -343.86584 -343.86584 0.0073176853 -0.12420188 0.18113563 -0.034980689 -343.86584 0 832700 -343.86584 -343.86584 0.022539125 0.028921792 0.068963498 -0.030267915 -343.86584 0 832800 -343.86584 -343.86584 -0.00045469095 0.013350485 -0.0084560777 -0.00625848 -343.86584 0 832829 -343.86584 -343.86584 0.00052777569 0.0028742444 0.00081036457 -0.0021012819 -343.86584 0 Loop time of 0.749672 on 1 procs for 697 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.864607487 -343.865836909 -343.865836909 Force two-norm initial, final = 0.719138 5.5508e-06 Force max component initial, final = 0.599106 3.55776e-06 Final line search alpha, max atom move = 1 3.55776e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6121 | 0.6121 | 0.6121 | 0.0 | 81.65 Neigh | 0.030034 | 0.030034 | 0.030034 | 0.0 | 4.01 Comm | 0.034075 | 0.034075 | 0.034075 | 0.0 | 4.55 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.05 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.11 Other | | 0.07222 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 832829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832829 -343.92412 -343.92412 -300.51786 3.5326911 -540.33207 -364.7542 -343.92412 0 832900 -343.92569 -343.92569 1.4098467 0.86345201 0.87614488 2.4899431 -343.92569 0 833000 -343.92571 -343.92571 0.081304927 0.30761774 1.1447112 -1.2084141 -343.92571 0 833100 -343.92571 -343.92571 -0.2334317 -0.24250979 -0.30810402 -0.1496813 -343.92571 0 833165 -343.92571 -343.92571 0.044107263 0.093553758 0.021386926 0.017381105 -343.92571 0 Loop time of 0.379388 on 1 procs for 336 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.924115105 -343.925705794 -343.925705794 Force two-norm initial, final = 0.821132 0.000135463 Force max component initial, final = 0.668957 0.000115771 Final line search alpha, max atom move = 1 0.000115771 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30987 | 0.30987 | 0.30987 | 0.0 | 81.68 Neigh | 0.036668 | 0.036668 | 0.036668 | 0.0 | 9.67 Comm | 0.0094862 | 0.0094862 | 0.0094862 | 0.0 | 2.50 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.10 Other | | 0.02287 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 833165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833165 -343.97607 -343.97607 -286.18427 23.347942 -520.33541 -361.56534 -343.97607 0 833200 -343.97755 -343.97755 -24.424064 11.03105 -8.9081993 -75.395043 -343.97755 0 833300 -343.97759 -343.97759 0.85929625 -0.24487091 0.94600694 1.8767527 -343.97759 0 833400 -343.97759 -343.97759 0.29930702 0.19683766 -0.057110905 0.7581943 -343.97759 0 833500 -343.97759 -343.97759 0.060119352 0.27836859 0.07150032 -0.16951085 -343.97759 0 833600 -343.97759 -343.97759 -0.056189296 -0.088050457 0.03244754 -0.11296497 -343.97759 0 833700 -343.97759 -343.97759 0.032238841 0.0047093257 0.10245885 -0.01045165 -343.97759 0 833800 -343.97759 -343.97759 -0.035742415 -0.058564736 -0.071620173 0.022957665 -343.97759 0 833892 -343.97759 -343.97759 -0.028182842 -0.06241574 0.0066327213 -0.028765507 -343.97759 0 Loop time of 0.838157 on 1 procs for 727 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.97606796 -343.977587842 -343.977587842 Force two-norm initial, final = 0.798483 8.56945e-05 Force max component initial, final = 0.644039 7.72186e-05 Final line search alpha, max atom move = 1 7.72186e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63447 | 0.63447 | 0.63447 | 0.0 | 75.70 Neigh | 0.034713 | 0.034713 | 0.034713 | 0.0 | 4.14 Comm | 0.043398 | 0.043398 | 0.043398 | 0.0 | 5.18 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.03 Modify | 0.024977 | 0.024977 | 0.024977 | 0.0 | 2.98 Other | | 0.1004 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 833892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833892 -344.01489 -344.01489 -225.03049 78.538036 -447.21637 -306.41313 -344.01489 0 833900 -344.01577 -344.01577 -58.378847 -15.842688 -73.116143 -86.177712 -344.01577 0 834000 -344.016 -344.016 -1.3500634 -1.4158179 -0.90762884 -1.7267435 -344.016 0 834100 -344.016 -344.016 -0.23465438 -0.50888474 0.17790262 -0.37298104 -344.016 0 834200 -344.016 -344.016 -0.15729733 -0.16020267 -0.28471917 -0.026970161 -344.016 0 834300 -344.016 -344.016 -0.30226812 -0.40907233 -0.19475964 -0.30297238 -344.016 0 834400 -344.016 -344.016 -0.078513801 -0.10874309 -0.042009171 -0.084789137 -344.016 0 834500 -344.016 -344.016 -0.16176506 -0.15678345 -0.1067858 -0.22172593 -344.016 0 834600 -344.016 -344.016 -0.2443444 -0.12454213 -0.46808478 -0.14040629 -344.016 0 834700 -344.016 -344.016 0.0044160289 0.0039452419 0.011874276 -0.0025714307 -344.016 0 834800 -344.016 -344.016 4.3411335e-05 0.00070442721 -0.00024239242 -0.00033180078 -344.016 0 834900 -344.016 -344.016 -1.1438611e-06 8.0242468e-07 3.2321592e-06 -7.4661673e-06 -344.016 0 835000 -344.016 -344.016 5.1931505e-08 2.163079e-06 -2.3376054e-06 3.3032094e-07 -344.016 0 835100 -344.016 -344.016 -3.5746839e-10 9.6109523e-10 1.8548162e-10 -2.218982e-09 -344.016 0 835137 -344.016 -344.016 1.7203663e-09 -7.2861559e-10 3.4865519e-09 2.4031625e-09 -344.016 0 Loop time of 1.27147 on 1 procs for 1245 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.014886186 -344.015999741 -344.015999741 Force two-norm initial, final = 0.688985 5.69542e-12 Force max component initial, final = 0.553409 4.31532e-12 Final line search alpha, max atom move = 1 4.31532e-12 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0337 | 1.0337 | 1.0337 | 0.0 | 81.30 Neigh | 0.017444 | 0.017444 | 0.017444 | 0.0 | 1.37 Comm | 0.057061 | 0.057061 | 0.057061 | 0.0 | 4.49 Output | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.05 Modify | 0.0014036 | 0.0014036 | 0.0014036 | 0.0 | 0.11 Other | | 0.1613 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 835137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835137 -344.03654 -344.03654 -169.43524 115.79856 -385.22703 -238.87726 -344.03654 0 835200 -344.03724 -344.03724 -2.805834 -1.5009412 -0.90606351 -6.0104973 -344.03724 0 835300 -344.03725 -344.03725 -0.26697404 1.9363437 -1.2331328 -1.504133 -344.03725 0 835400 -344.03725 -344.03725 -0.11498385 -0.044250124 -0.21867154 -0.082029892 -344.03725 0 835500 -344.03725 -344.03725 -0.013000812 0.097658784 -0.16965111 0.032989887 -344.03725 0 835600 -344.03725 -344.03725 0.00054980415 0.00055967345 0.00065343042 0.00043630858 -344.03725 0 835605 -344.03725 -344.03725 -8.0224988e-05 -0.00030336993 -0.00060324502 0.00066593998 -344.03725 0 Loop time of 0.373657 on 1 procs for 468 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.03653736 -344.037246713 -344.037246713 Force two-norm initial, final = 0.586375 1.18986e-06 Force max component initial, final = 0.476614 8.23851e-07 Final line search alpha, max atom move = 1 8.23851e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26968 | 0.26968 | 0.26968 | 0.0 | 72.17 Neigh | 0.04304 | 0.04304 | 0.04304 | 0.0 | 11.52 Comm | 0.01231 | 0.01231 | 0.01231 | 0.0 | 3.29 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.05 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.14 Other | | 0.04791 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 835605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835605 -344.03792 -344.03792 -59.681295 237.67751 -323.46738 -93.254009 -344.03792 0 835700 -344.03827 -344.03827 1.845534 -2.1853984 2.076274 5.6457264 -344.03827 0 835800 -344.03827 -344.03827 2.8941686 6.6591134 -1.3208014 3.3441938 -344.03827 0 835900 -344.03827 -344.03827 -0.039452475 0.0053691256 -0.094804679 -0.028921873 -344.03827 0 836000 -344.03827 -344.03827 -0.23390129 -0.40432859 -0.16441469 -0.13296061 -344.03827 0 836100 -344.03827 -344.03827 -0.00024419419 -8.8755926e-05 -0.00059299782 -5.0828836e-05 -344.03827 0 836200 -344.03827 -344.03827 -6.0489721e-06 4.6081692e-06 -2.6781124e-05 4.0260388e-06 -344.03827 0 836300 -344.03827 -344.03827 2.7605329e-07 3.9029788e-07 1.2519511e-07 3.1266686e-07 -344.03827 0 836361 -344.03827 -344.03827 7.518044e-09 1.5533747e-08 -1.632207e-08 2.3342456e-08 -344.03827 0 Loop time of 0.577053 on 1 procs for 756 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.037919464 -344.038270168 -344.038270168 Force two-norm initial, final = 0.512922 4.10067e-11 Force max component initial, final = 0.400148 2.88753e-11 Final line search alpha, max atom move = 1 2.88753e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43987 | 0.43987 | 0.43987 | 0.0 | 76.23 Neigh | 0.009933 | 0.009933 | 0.009933 | 0.0 | 1.72 Comm | 0.029614 | 0.029614 | 0.029614 | 0.0 | 5.13 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.04 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.14 Other | | 0.09661 | | | 16.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 836361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836361 -344.01372 -344.01372 168.98481 521.43488 -249.70673 235.22627 -344.01372 0 836400 -344.01501 -344.01501 0.9945324 7.1391371 -0.50111496 -3.6544249 -344.01501 0 836500 -344.01503 -344.01503 1.4934958 2.7076202 -2.195087 3.9679543 -344.01503 0 836600 -344.01504 -344.01504 0.23493759 1.1893346 -0.81894482 0.33442299 -344.01504 0 836700 -344.01504 -344.01504 -0.10435092 -0.0090348145 -0.13683305 -0.1671849 -344.01504 0 836768 -344.01504 -344.01504 -0.0011759617 0.0030708806 -0.0023829759 -0.0042157898 -344.01504 0 Loop time of 0.434186 on 1 procs for 407 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.013722349 -344.015036594 -344.015036594 Force two-norm initial, final = 0.78363 2.9864e-05 Force max component initial, final = 0.645011 6.94122e-06 Final line search alpha, max atom move = 1 6.94122e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31784 | 0.31784 | 0.31784 | 0.0 | 73.20 Neigh | 0.038067 | 0.038067 | 0.038067 | 0.0 | 8.77 Comm | 0.026379 | 0.026379 | 0.026379 | 0.0 | 6.08 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.12 Other | | 0.05125 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 836768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836768 -343.95893 -343.95893 435.12188 839.87509 -178.1431 643.63365 -343.95893 0 836800 -343.96301 -343.96301 10.089114 15.261374 63.116185 -48.110217 -343.96301 0 836900 -343.96318 -343.96318 -1.4201395 -0.88784117 -3.3147832 -0.057794122 -343.96318 0 837000 -343.96319 -343.96319 1.0401804 0.88277353 1.3726154 0.86515229 -343.96319 0 837100 -343.96319 -343.96319 0.35901148 -0.31330371 0.62539343 0.76494471 -343.96319 0 837200 -343.96319 -343.96319 -0.18231213 -0.31039146 0.018760283 -0.25530522 -343.96319 0 837300 -343.96319 -343.96319 -0.072523987 -0.099946134 -0.083931485 -0.033694342 -343.96319 0 837400 -343.96319 -343.96319 -0.010230391 0.0050864213 -0.0080809879 -0.027696606 -343.96319 0 837500 -343.96319 -343.96319 0.0006128356 0.00021720974 3.4111879e-05 0.0015871852 -343.96319 0 837568 -343.96319 -343.96319 -1.3066195e-05 -3.6820688e-05 -2.0977551e-06 -2.8014129e-07 -343.96319 0 Loop time of 0.759967 on 1 procs for 800 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.95893123 -343.96319034 -343.96319034 Force two-norm initial, final = 1.35249 4.59765e-08 Force max component initial, final = 1.03904 4.55357e-08 Final line search alpha, max atom move = 1 4.55357e-08 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55605 | 0.55605 | 0.55605 | 0.0 | 73.17 Neigh | 0.084367 | 0.084367 | 0.084367 | 0.0 | 11.10 Comm | 0.016406 | 0.016406 | 0.016406 | 0.0 | 2.16 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.03 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.11 Other | | 0.1021 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 122 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837568 -343.87433 -343.87433 609.69245 1002.9856 -117.65875 943.75053 -343.87433 0 837600 -343.88187 -343.88187 78.947295 9.2932917 164.51534 63.033259 -343.88187 0 837700 -343.88221 -343.88221 -0.28590235 -0.022068968 -1.8243928 0.98875477 -343.88221 0 837800 -343.88222 -343.88222 0.051647996 -1.8163903 3.5688536 -1.5975194 -343.88222 0 837900 -343.88222 -343.88222 -0.7607618 0.14474177 -0.58305043 -1.8439768 -343.88222 0 838000 -343.88222 -343.88222 0.035173236 0.47110077 0.3514871 -0.71706816 -343.88222 0 838100 -343.88222 -343.88222 0.0085615343 0.019667566 0.013091093 -0.0070740564 -343.88222 0 838200 -343.88222 -343.88222 3.1381476e-05 0.00032352678 -0.0003203522 9.0969854e-05 -343.88222 0 838300 -343.88222 -343.88222 -1.7766808e-05 -2.2344398e-05 -2.2818144e-05 -8.1378824e-06 -343.88222 0 838400 -343.88222 -343.88222 -7.8892676e-07 -6.2101832e-07 -3.8682533e-07 -1.3589366e-06 -343.88222 0 838500 -343.88222 -343.88222 1.6634922e-08 5.4324484e-09 1.2427538e-08 3.2044779e-08 -343.88222 0 838600 -343.88222 -343.88222 -1.4391256e-08 -3.5050261e-08 -1.9244776e-09 -6.1990295e-09 -343.88222 0 838602 -343.88222 -343.88222 -2.1124196e-09 -2.9303937e-09 -3.0237532e-09 -3.8311173e-10 -343.88222 0 Loop time of 0.744007 on 1 procs for 1034 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.87433048 -343.882224242 -343.882224242 Force two-norm initial, final = 1.74803 5.97696e-12 Force max component initial, final = 1.24119 3.74523e-12 Final line search alpha, max atom move = 1 3.74523e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52142 | 0.52142 | 0.52142 | 0.0 | 70.08 Neigh | 0.082274 | 0.082274 | 0.082274 | 0.0 | 11.06 Comm | 0.042418 | 0.042418 | 0.042418 | 0.0 | 5.70 Output | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.06 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.16 Other | | 0.09624 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2508 ave 2508 max 2508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 128 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838602 -343.76968 -343.76968 636.21214 903.25486 -81.052189 1086.4337 -343.76968 0 838700 -343.77945 -343.77945 9.0250636 28.835459 4.500964 -6.2612327 -343.77945 0 838800 -343.77958 -343.77958 1.0111164 1.7490376 4.1438322 -2.8595206 -343.77958 0 838900 -343.77958 -343.77958 -0.10504852 0.14902577 -0.065899843 -0.39827148 -343.77958 0 839000 -343.77958 -343.77958 0.20819368 0.31403867 0.12480997 0.18573241 -343.77958 0 839100 -343.77958 -343.77958 0.039173588 -0.020740412 0.059318955 0.078942221 -343.77958 0 839200 -343.77958 -343.77958 0.053711209 0.075278172 0.02277579 0.063079663 -343.77958 0 839300 -343.77958 -343.77958 0.040274625 0.020873609 0.1203848 -0.020434534 -343.77958 0 839400 -343.77958 -343.77958 0.01798159 0.072035551 0.020063756 -0.038154538 -343.77958 0 839500 -343.77958 -343.77958 0.00066621789 0.00056423915 0.00073277477 0.00070163976 -343.77958 0 839548 -343.77958 -343.77958 0.00018257762 0.00035165004 0.00021467303 -1.85902e-05 -343.77958 0 Loop time of 0.590967 on 1 procs for 946 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.769682268 -343.77958045 -343.77958045 Force two-norm initial, final = 1.79814 5.71112e-07 Force max component initial, final = 1.34504 4.35302e-07 Final line search alpha, max atom move = 1 4.35302e-07 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45271 | 0.45271 | 0.45271 | 0.0 | 76.60 Neigh | 0.033645 | 0.033645 | 0.033645 | 0.0 | 5.69 Comm | 0.022179 | 0.022179 | 0.022179 | 0.0 | 3.75 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.06 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.17 Other | | 0.08104 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 134 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839548 -343.65429 -343.65429 355.20005 226.74952 -90.10555 928.95618 -343.65429 0 839600 -343.66145 -343.66145 10.848525 26.835941 9.1020522 -3.3924199 -343.66145 0 839700 -343.6616 -343.6616 1.7926409 1.3870207 3.6018524 0.38904951 -343.6616 0 839800 -343.6616 -343.6616 -1.5980612 0.14216267 -2.7399617 -2.1963845 -343.6616 0 839900 -343.6616 -343.6616 0.0085565544 -0.037227542 -0.084220914 0.14711812 -343.6616 0 840000 -343.6616 -343.6616 -0.0015348993 -0.011926592 0.0016594785 0.0056624157 -343.6616 0 840100 -343.6616 -343.6616 -0.00030781242 -0.0053059238 0.0052308355 -0.00084834895 -343.6616 0 840200 -343.6616 -343.6616 -5.6611025e-06 -6.2532138e-05 4.9335082e-05 -3.7862511e-06 -343.6616 0 840300 -343.6616 -343.6616 1.0885731e-06 1.0303359e-06 1.1238326e-06 1.1115507e-06 -343.6616 0 840400 -343.6616 -343.6616 -7.0689535e-09 -1.3720282e-08 -6.6137147e-09 -8.7286416e-10 -343.6616 0 840477 -343.6616 -343.6616 -8.4151638e-10 -1.4839808e-09 -6.4383778e-10 -3.9673053e-10 -343.6616 0 Loop time of 0.53834 on 1 procs for 929 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 = -343.654287238 -343.661604799 -343.661604799 Force two-norm initial, final = 1.23996 2.67524e-12 Force max component initial, final = 1.15064 1.83853e-12 Final line search alpha, max atom move = 1 1.83853e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38838 | 0.38838 | 0.38838 | 0.0 | 72.14 Neigh | 0.051572 | 0.051572 | 0.051572 | 0.0 | 9.58 Comm | 0.024685 | 0.024685 | 0.024685 | 0.0 | 4.59 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.06 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.19 Other | | 0.07231 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 129 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 : 840477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840477 -343.52484 -343.52484 -33.321123 -636.90706 -125.80269 662.74638 -343.52484 0 840500 -343.52826 -343.52826 23.2698 -38.007808 -84.913028 192.73024 -343.52826 0 840600 -343.52876 -343.52876 -14.870684 -35.649096 2.5183275 -11.481284 -343.52876 0 840700 -343.52878 -343.52878 2.7771075 2.8944558 6.9406573 -1.5037907 -343.52878 0 840800 -343.52878 -343.52878 -0.019318486 -0.06981845 -0.36884791 0.3807109 -343.52878 0 840900 -343.52878 -343.52878 0.0061299891 0.00034184347 0.0014433627 0.016604761 -343.52878 0 841000 -343.52878 -343.52878 2.514032e-05 -0.00039972915 -6.3534985e-05 0.00053868509 -343.52878 0 841073 -343.52878 -343.52878 -1.5902991e-05 -1.2733082e-05 -2.8220104e-05 -6.7557876e-06 -343.52878 0 Loop time of 0.327754 on 1 procs for 596 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 = -343.52483894 -343.528777816 -343.528777816 Force two-norm initial, final = 1.17521 3.94429e-08 Force max component initial, final = 0.821123 3.49569e-08 Final line search alpha, max atom move = 1 3.49569e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23637 | 0.23637 | 0.23637 | 0.0 | 72.12 Neigh | 0.03302 | 0.03302 | 0.03302 | 0.0 | 10.07 Comm | 0.015909 | 0.015909 | 0.015909 | 0.0 | 4.85 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.07 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.20 Other | | 0.04156 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 116 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841073 -343.38328 -343.38328 -183.84484 -1005.6404 -142.18222 596.28816 -343.38328 0 841100 -343.38638 -343.38638 -18.742253 71.751262 -122.01434 -5.963679 -343.38638 0 841200 -343.3866 -343.3866 9.1220714 5.9350022 10.050741 11.380471 -343.3866 0 841300 -343.38662 -343.38662 -0.053955716 -0.056410665 0.056955532 -0.16241201 -343.38662 0 841400 -343.38662 -343.38662 0.098335673 0.075689417 0.16642314 0.052894467 -343.38662 0 841500 -343.38662 -343.38662 -3.0952914e-06 1.3137115e-05 -2.1165734e-05 -1.2572557e-06 -343.38662 0 841600 -343.38662 -343.38662 -9.5663504e-06 -1.3870112e-05 -4.8885823e-06 -9.9403569e-06 -343.38662 0 841700 -343.38662 -343.38662 -2.9106732e-09 -6.9623051e-09 -1.0448875e-08 8.6791608e-09 -343.38662 0 841708 -343.38662 -343.38662 1.0685619e-09 1.8579414e-09 6.7743603e-10 6.7030825e-10 -343.38662 0 Loop time of 0.338684 on 1 procs for 635 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.383277978 -343.386616504 -343.386616504 Force two-norm initial, final = 1.47417 3.24586e-12 Force max component initial, final = 1.24588 2.30356e-12 Final line search alpha, max atom move = 1 2.30356e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25064 | 0.25064 | 0.25064 | 0.0 | 74.00 Neigh | 0.027297 | 0.027297 | 0.027297 | 0.0 | 8.06 Comm | 0.016573 | 0.016573 | 0.016573 | 0.0 | 4.89 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.08 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.20 Other | | 0.04321 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 841708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841708 -343.24315 -343.24315 -75.027982 -839.59001 -116.41936 730.92542 -343.24315 0 841800 -343.24739 -343.24739 7.3132261 13.059207 3.282437 5.5980343 -343.24739 0 841900 -343.24744 -343.24744 0.69045645 0.44065756 0.86845515 0.76225664 -343.24744 0 842000 -343.24745 -343.24745 0.015787737 -0.00014278129 0.11347105 -0.065965056 -343.24745 0 842100 -343.24745 -343.24745 0.063999276 0.058830209 0.062546728 0.070620891 -343.24745 0 842200 -343.24745 -343.24745 0.043835472 0.11336745 -0.0088086847 0.026947649 -343.24745 0 842300 -343.24745 -343.24745 4.7432143e-07 -0.0018778607 -0.0042644092 0.0061436928 -343.24745 0 842400 -343.24745 -343.24745 -7.4922916e-05 -0.00071975868 -0.00091535634 0.0014103463 -343.24745 0 842500 -343.24745 -343.24745 1.546066e-05 1.5642799e-05 2.4644342e-05 6.094839e-06 -343.24745 0 842600 -343.24745 -343.24745 -4.1412408e-09 -1.0232502e-08 -1.0295602e-08 8.1043816e-09 -343.24745 0 842700 -343.24745 -343.24745 -6.8093815e-09 -1.4741201e-08 5.7493322e-10 -6.261877e-09 -343.24745 0 842800 -343.24745 -343.24745 -2.2996046e-09 -3.7984993e-09 -3.0271473e-09 -7.3167191e-11 -343.24745 0 842828 -343.24745 -343.24745 1.1293946e-10 2.8636126e-10 -6.2429353e-10 6.7675065e-10 -343.24745 0 Loop time of 0.793887 on 1 procs for 1120 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.243146755 -343.247445548 -343.247445548 Force two-norm initial, final = 1.40872 1.48477e-12 Force max component initial, final = 1.03998 8.37794e-13 Final line search alpha, max atom move = 1 8.37794e-13 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56672 | 0.56672 | 0.56672 | 0.0 | 71.39 Neigh | 0.036653 | 0.036653 | 0.036653 | 0.0 | 4.62 Comm | 0.038323 | 0.038323 | 0.038323 | 0.0 | 4.83 Output | 0.054916 | 0.054916 | 0.054916 | 0.0 | 6.92 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.15 Other | | 0.09608 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 842828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842828 -343.23831 -343.23831 10.685543 -20.953265 -15.133515 68.143409 -343.23831 0 842900 -343.23835 -343.23835 -2.8791056 -0.7997486 -5.938264 -1.8993043 -343.23835 0 843000 -343.23835 -343.23835 -0.016666207 0.023873153 -0.11749492 0.043623147 -343.23835 0 843100 -343.23835 -343.23835 -0.00307056 -0.0017588704 -0.00044103328 -0.0070117764 -343.23835 0 843200 -343.23835 -343.23835 -0.00039631515 -0.00035881275 -0.00038982554 -0.00044030715 -343.23835 0 843281 -343.23835 -343.23835 1.7902769e-06 2.3768516e-06 -2.6248831e-06 5.6188622e-06 -343.23835 0 Loop time of 0.375807 on 1 procs for 453 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.238312084 -343.238345853 -343.238345853 Force two-norm initial, final = 0.0929782 8.74672e-09 Force max component initial, final = 0.0844032 6.95942e-09 Final line search alpha, max atom move = 1 6.95942e-09 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27578 | 0.27578 | 0.27578 | 0.0 | 73.38 Neigh | 0.04564 | 0.04564 | 0.04564 | 0.0 | 12.14 Comm | 0.0085025 | 0.0085025 | 0.0085025 | 0.0 | 2.26 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.12 Other | | 0.04529 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 843281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843281 -343.10681 -343.10681 76.965 -568.00322 -69.022818 867.92104 -343.10681 0 843300 -343.11167 -343.11167 -314.91143 -203.66086 -314.32782 -426.74563 -343.11167 0 843400 -343.11219 -343.11219 -9.0572881 -1.1501787 -14.113725 -11.907961 -343.11219 0 843500 -343.11222 -343.11222 0.54727347 0.49165647 0.41618063 0.7339833 -343.11222 0 843600 -343.11222 -343.11222 -0.31498992 0.033350071 -0.47516767 -0.50315216 -343.11222 0 843700 -343.11222 -343.11222 -0.15943043 -0.038573951 -0.11918344 -0.3205339 -343.11222 0 843800 -343.11222 -343.11222 -0.025457848 -0.022911359 0.0073577075 -0.060819894 -343.11222 0 843900 -343.11222 -343.11222 -0.022510585 -0.024256429 -0.023795082 -0.019480243 -343.11222 0 844000 -343.11222 -343.11222 -0.00010981206 -0.0064369378 -0.001834195 0.0079416966 -343.11222 0 844100 -343.11222 -343.11222 6.4986107e-07 2.6020926e-05 -2.0319755e-05 -3.7515875e-06 -343.11222 0 844200 -343.11222 -343.11222 -5.4108876e-08 -3.6869945e-08 -7.6424517e-08 -4.9032166e-08 -343.11222 0 844300 -343.11222 -343.11222 -1.8017898e-08 -2.2331394e-08 -1.2914547e-08 -1.8807754e-08 -343.11222 0 844303 -343.11222 -343.11222 -2.1652449e-09 -2.0130419e-09 -3.734868e-09 -7.4782465e-10 -343.11222 0 Loop time of 0.48612 on 1 procs for 1022 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 = -343.106806239 -343.11222028 -343.11222028 Force two-norm initial, final = 1.31955 6.80272e-12 Force max component initial, final = 1.07503 4.62601e-12 Final line search alpha, max atom move = 1 4.62601e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37538 | 0.37538 | 0.37538 | 0.0 | 77.22 Neigh | 0.031388 | 0.031388 | 0.031388 | 0.0 | 6.46 Comm | 0.02003 | 0.02003 | 0.02003 | 0.0 | 4.12 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.08 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.20 Other | | 0.05798 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 143 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844303 -343.00234 -343.00234 170.9657 -359.176 -25.248538 897.32164 -343.00234 0 844400 -343.00783 -343.00783 7.7548689 11.484607 10.271959 1.50804 -343.00783 0 844500 -343.00788 -343.00788 -3.9709858 -3.1460435 -3.9627593 -4.8041544 -343.00788 0 844600 -343.00788 -343.00788 0.15858168 0.73618071 -0.11888435 -0.14155131 -343.00788 0 844700 -343.00788 -343.00788 0.0017492594 0.017538051 -0.018123467 0.0058331939 -343.00788 0 844800 -343.00788 -343.00788 7.7470429e-06 -0.00019027831 -8.1012216e-05 0.00029453166 -343.00788 0 844900 -343.00788 -343.00788 8.2349455e-07 -5.400392e-06 4.1594622e-06 3.7114135e-06 -343.00788 0 845000 -343.00788 -343.00788 1.5085031e-07 2.2490884e-06 -2.8911626e-06 1.0946251e-06 -343.00788 0 845100 -343.00788 -343.00788 -6.6895899e-10 5.7787459e-10 5.8449794e-10 -3.1692495e-09 -343.00788 0 845172 -343.00788 -343.00788 -4.2455412e-10 -1.5852701e-09 1.8901366e-10 1.2259403e-10 -343.00788 0 Loop time of 0.863325 on 1 procs for 869 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.00233558 -343.007879255 -343.007879255 Force two-norm initial, final = 1.23329 3.29454e-12 Force max component initial, final = 1.11158 1.96488e-12 Final line search alpha, max atom move = 1 1.96488e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6558 | 0.6558 | 0.6558 | 0.0 | 75.96 Neigh | 0.047115 | 0.047115 | 0.047115 | 0.0 | 5.46 Comm | 0.030882 | 0.030882 | 0.030882 | 0.0 | 3.58 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.03 Modify | 0.0056298 | 0.0056298 | 0.0056298 | 0.0 | 0.65 Other | | 0.1236 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 130 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845172 -342.92274 -342.92274 195.72789 -232.97968 0.27427608 819.88907 -342.92274 0 845200 -342.92695 -342.92695 -81.321539 -52.446968 29.206055 -220.72371 -342.92695 0 845300 -342.92726 -342.92726 -0.94866172 -5.0968872 -0.13744333 2.3883454 -342.92726 0 845400 -342.92728 -342.92728 -0.15647152 -0.52355343 -1.449623 1.5037619 -342.92728 0 845500 -342.92728 -342.92728 0.047695115 -0.16961911 0.40658561 -0.093881163 -342.92728 0 845600 -342.92728 -342.92728 0.010928573 0.023895617 -0.057906983 0.066797084 -342.92728 0 845700 -342.92728 -342.92728 -0.053510554 0.021760097 -0.069330154 -0.1129616 -342.92728 0 845800 -342.92728 -342.92728 0.0042131455 0.018738469 0.0019146694 -0.0080137019 -342.92728 0 845900 -342.92728 -342.92728 0.010988127 0.075202953 -0.015009314 -0.027229259 -342.92728 0 846000 -342.92728 -342.92728 -9.2802205e-05 -0.00011696436 -7.3218917e-05 -8.8223341e-05 -342.92728 0 846082 -342.92728 -342.92728 -1.0548423e-06 1.9925863e-05 -8.1600392e-07 -2.2274386e-05 -342.92728 0 Loop time of 0.543472 on 1 procs for 910 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.922742306 -342.92727646 -342.92727646 Force two-norm initial, final = 1.08922 3.71183e-08 Force max component initial, final = 1.01588 2.75952e-08 Final line search alpha, max atom move = 1 2.75952e-08 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42729 | 0.42729 | 0.42729 | 0.0 | 78.62 Neigh | 0.039671 | 0.039671 | 0.039671 | 0.0 | 7.30 Comm | 0.01971 | 0.01971 | 0.01971 | 0.0 | 3.63 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.05 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.16 Other | | 0.05564 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 136 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846082 -342.86511 -342.86511 189.74831 -135.79831 12.283069 692.76016 -342.86511 0 846100 -342.8679 -342.8679 29.29784 14.573886 53.827766 19.491868 -342.8679 0 846200 -342.86824 -342.86824 4.0703154 5.6659223 2.5826642 3.9623596 -342.86824 0 846300 -342.86827 -342.86827 -0.15423226 -0.60986414 0.26132119 -0.11415383 -342.86827 0 846400 -342.86827 -342.86827 -0.057752845 -0.033743224 0.016715393 -0.1562307 -342.86827 0 846500 -342.86827 -342.86827 0.0011226908 -0.0053022622 0.026202651 -0.017532316 -342.86827 0 846600 -342.86827 -342.86827 -0.00040629171 0.0050006112 -0.003570713 -0.0026487732 -342.86827 0 846700 -342.86827 -342.86827 -2.2584721e-05 -8.204543e-06 -5.577972e-05 -3.7699017e-06 -342.86827 0 846800 -342.86827 -342.86827 -2.9525033e-08 -1.7873004e-07 1.2619684e-07 -3.6041897e-08 -342.86827 0 846885 -342.86827 -342.86827 1.7824006e-07 1.6987133e-07 1.1132603e-07 2.5352283e-07 -342.86827 0 Loop time of 0.577124 on 1 procs for 803 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.865109285 -342.868273105 -342.868273105 Force two-norm initial, final = 0.90309 4.0918e-10 Force max component initial, final = 0.858571 3.14177e-10 Final line search alpha, max atom move = 1 3.14177e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4039 | 0.4039 | 0.4039 | 0.0 | 69.99 Neigh | 0.043816 | 0.043816 | 0.043816 | 0.0 | 7.59 Comm | 0.052532 | 0.052532 | 0.052532 | 0.0 | 9.10 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.04 Modify | 0.016965 | 0.016965 | 0.016965 | 0.0 | 2.94 Other | | 0.05966 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846885 -342.82536 -342.82536 173.0225 -56.657656 19.992706 555.73246 -342.82536 0 846900 -342.82703 -342.82703 -80.006419 -157.4528 -154.14088 71.574424 -342.82703 0 847000 -342.82735 -342.82735 4.579255 5.9427326 11.36576 -3.570727 -342.82735 0 847100 -342.82737 -342.82737 -0.86079001 -2.6115916 1.0236864 -0.99446486 -342.82737 0 847200 -342.82737 -342.82737 -0.38632901 -0.44763235 -1.0592895 0.34793483 -342.82737 0 847300 -342.82737 -342.82737 -0.027680253 -0.02920257 -0.023648006 -0.030190184 -342.82737 0 847400 -342.82737 -342.82737 0.0031928667 0.00032933486 -0.008644756 0.017894021 -342.82737 0 847500 -342.82737 -342.82737 0.0037812583 0.004000384 0.0034245138 0.0039188771 -342.82737 0 847600 -342.82737 -342.82737 -0.002995364 -0.0029946695 -0.0029486066 -0.003042816 -342.82737 0 847697 -342.82737 -342.82737 9.3512121e-08 1.517138e-07 -2.0628092e-08 1.4945066e-07 -342.82737 0 Loop time of 0.688474 on 1 procs for 812 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.825357575 -342.827366042 -342.827366042 Force two-norm initial, final = 0.715442 7.27979e-10 Force max component initial, final = 0.688898 2.04991e-10 Final line search alpha, max atom move = 1 2.04991e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54401 | 0.54401 | 0.54401 | 0.0 | 79.02 Neigh | 0.024395 | 0.024395 | 0.024395 | 0.0 | 3.54 Comm | 0.034997 | 0.034997 | 0.034997 | 0.0 | 5.08 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.04 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.13 Other | | 0.08392 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 847697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847697 -342.80015 -342.80015 142.14999 -3.8160103 22.773366 407.49262 -342.80015 0 847700 -342.80024 -342.80024 65.889706 68.300418 68.445309 60.923391 -342.80024 0 847800 -342.80122 -342.80122 -4.5367449 -5.9447151 -4.3724094 -3.2931103 -342.80122 0 847900 -342.80125 -342.80125 1.7136082 5.9115118 -1.662029 0.89134185 -342.80125 0 848000 -342.80125 -342.80125 -0.46126055 -0.49349468 1.0458187 -1.9361057 -342.80125 0 848100 -342.80125 -342.80125 -0.0087696486 0.0053704756 -0.013950448 -0.017728974 -342.80125 0 848200 -342.80125 -342.80125 0.00067153652 -0.0015729404 0.0076029921 -0.0040154421 -342.80125 0 848300 -342.80125 -342.80125 4.9977579e-05 -0.00013123058 0.0006380463 -0.00035688298 -342.80125 0 848400 -342.80125 -342.80125 -8.8991753e-07 -1.7928207e-06 9.1059505e-06 -9.9828823e-06 -342.80125 0 848454 -342.80125 -342.80125 -3.0505271e-07 -1.5441244e-06 9.0886327e-07 -2.7989704e-07 -342.80125 0 Loop time of 0.550611 on 1 procs for 757 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.800146276 -342.801246881 -342.801246881 Force two-norm initial, final = 0.522885 3.13452e-09 Force max component initial, final = 0.505234 1.91483e-09 Final line search alpha, max atom move = 1 1.91483e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43064 | 0.43064 | 0.43064 | 0.0 | 78.21 Neigh | 0.058275 | 0.058275 | 0.058275 | 0.0 | 10.58 Comm | 0.015834 | 0.015834 | 0.015834 | 0.0 | 2.88 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.05 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.14 Other | | 0.0448 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848454 -342.78709 -342.78709 87.717794 12.152751 16.584123 234.41651 -342.78709 0 848500 -342.78748 -342.78748 -10.458765 7.518928 -24.653458 -14.241765 -342.78748 0 848600 -342.7875 -342.7875 9.1371531 9.2524125 9.385031 8.7740158 -342.7875 0 848700 -342.78751 -342.78751 -0.78408342 -2.2305837 5.6731924 -5.794859 -342.78751 0 848800 -342.78751 -342.78751 -0.0029236097 -0.033425585 0.0033035377 0.021351219 -342.78751 0 848900 -342.78751 -342.78751 0.00013080815 9.5087322e-05 0.00014178626 0.00015555086 -342.78751 0 849000 -342.78751 -342.78751 2.9171141e-05 2.5526721e-05 2.3998272e-05 3.7988431e-05 -342.78751 0 849100 -342.78751 -342.78751 1.0281072e-07 2.159053e-07 -2.7032864e-07 3.6285548e-07 -342.78751 0 849200 -342.78751 -342.78751 4.947361e-10 -3.0358379e-09 -1.0258193e-09 5.5458655e-09 -342.78751 0 849275 -342.78751 -342.78751 5.7802043e-09 4.587659e-09 4.8580135e-09 7.8949405e-09 -342.78751 0 Loop time of 0.55504 on 1 procs for 821 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.78708821 -342.787506734 -342.787506734 Force two-norm initial, final = 0.302774 1.3179e-11 Force max component initial, final = 0.290689 9.79021e-12 Final line search alpha, max atom move = 1 9.79021e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40267 | 0.40267 | 0.40267 | 0.0 | 72.55 Neigh | 0.016445 | 0.016445 | 0.016445 | 0.0 | 2.96 Comm | 0.043143 | 0.043143 | 0.043143 | 0.0 | 7.77 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.05 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.14 Other | | 0.09177 | | | 16.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 849275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849275 -342.78496 -342.78496 16.814069 3.3397655 3.3756063 43.726836 -342.78496 0 849300 -342.78504 -342.78504 -11.28784 -18.124804 -15.486169 -0.2525468 -342.78504 0 849400 -342.78505 -342.78505 -0.3556818 -1.2068823 0.85539712 -0.71556019 -342.78505 0 849500 -342.78505 -342.78505 -0.10411763 0.19148179 0.27050387 -0.77433855 -342.78505 0 849600 -342.78505 -342.78505 -0.17396485 -0.20245952 -0.32383622 0.0044011922 -342.78505 0 849700 -342.78505 -342.78505 -0.015440565 -0.10520784 -0.015222534 0.074108682 -342.78505 0 849800 -342.78505 -342.78505 -5.1467866e-05 -5.1064491e-05 6.4656088e-05 -0.00016799519 -342.78505 0 849900 -342.78505 -342.78505 -4.6191389e-07 -6.1598695e-06 9.8138998e-06 -5.039772e-06 -342.78505 0 849967 -342.78505 -342.78505 2.1553042e-05 1.4596543e-05 3.5582674e-05 1.4479909e-05 -342.78505 0 Loop time of 0.738009 on 1 procs for 692 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.784958991 -342.785047372 -342.785047372 Force two-norm initial, final = 0.0657739 5.09992e-08 Force max component initial, final = 0.0542287 4.41293e-08 Final line search alpha, max atom move = 1 4.41293e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63199 | 0.63199 | 0.63199 | 0.0 | 85.63 Neigh | 0.0088737 | 0.0088737 | 0.0088737 | 0.0 | 1.20 Comm | 0.022428 | 0.022428 | 0.022428 | 0.0 | 3.04 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.09 Other | | 0.07386 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 849967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849967 -342.7935 -342.7935 -56.462854 -10.593378 -11.331066 -147.46412 -342.7935 0 850000 -342.79369 -342.79369 -19.792982 -34.227084 -10.581584 -14.570277 -342.79369 0 850100 -342.79371 -342.79371 -0.16084199 -0.17712347 0.046146009 -0.35154852 -342.79371 0 850200 -342.79371 -342.79371 -0.069527365 -0.02828836 -0.038961825 -0.14133191 -342.79371 0 850300 -342.79371 -342.79371 0.014236952 0.0092803878 -0.006451287 0.039881756 -342.79371 0 850400 -342.79371 -342.79371 0.010179104 0.011888962 0.0079971071 0.010651244 -342.79371 0 850450 -342.79371 -342.79371 0.005858313 0.0069962553 0.0046239919 0.0059546917 -342.79371 0 Loop time of 0.471372 on 1 procs for 483 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.793495876 -342.793712156 -342.793712156 Force two-norm initial, final = 0.19241 1.35421e-05 Force max component initial, final = 0.182884 8.67618e-06 Final line search alpha, max atom move = 1 8.67618e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32544 | 0.32544 | 0.32544 | 0.0 | 69.04 Neigh | 0.036399 | 0.036399 | 0.036399 | 0.0 | 7.72 Comm | 0.021815 | 0.021815 | 0.021815 | 0.0 | 4.63 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.04 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.10 Other | | 0.08703 | | | 18.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850450 -342.81339 -342.81339 -115.46699 -6.9962113 -20.525369 -318.87938 -342.81339 0 850500 -342.81409 -342.81409 5.449545 -2.1203542 14.540696 3.9282934 -342.81409 0 850600 -342.81412 -342.81412 -0.52581613 -0.044626611 -0.88421864 -0.64860315 -342.81412 0 850700 -342.81412 -342.81412 -0.029238429 0.38319809 0.024380518 -0.4952939 -342.81412 0 850800 -342.81412 -342.81412 -0.2134855 -0.17169066 -0.61377099 0.14500515 -342.81412 0 850874 -342.81412 -342.81412 -0.0040119245 0.010768555 -0.017654318 -0.0051500111 -342.81412 0 Loop time of 0.260372 on 1 procs for 424 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.813386738 -342.814122932 -342.814122932 Force two-norm initial, final = 0.409647 4.1256e-05 Force max component initial, final = 0.395447 2.18907e-05 Final line search alpha, max atom move = 1 2.18907e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19019 | 0.19019 | 0.19019 | 0.0 | 73.05 Neigh | 0.027296 | 0.027296 | 0.027296 | 0.0 | 10.48 Comm | 0.011277 | 0.011277 | 0.011277 | 0.0 | 4.33 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.05 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.19 Other | | 0.031 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 90 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850874 -342.84661 -342.84661 -148.33663 33.086702 -20.202378 -457.8942 -342.84661 0 850900 -342.84797 -342.84797 -18.907 -38.001726 -3.5583041 -15.160969 -342.84797 0 851000 -342.84809 -342.84809 -1.2406569 2.7190687 -15.679162 9.2381228 -342.84809 0 851100 -342.8481 -342.8481 1.7827335 0.98153493 1.7209622 2.6457034 -342.8481 0 851200 -342.8481 -342.8481 0.13431464 0.25489251 0.26335722 -0.11530581 -342.8481 0 851300 -342.8481 -342.8481 -0.24481766 -0.51956922 -0.11249693 -0.10238683 -342.8481 0 851400 -342.8481 -342.8481 -0.1849074 -0.06728182 -0.25150696 -0.2359334 -342.8481 0 851500 -342.8481 -342.8481 -0.098295313 -0.18858876 -0.046508729 -0.059788449 -342.8481 0 851600 -342.8481 -342.8481 -0.0049719593 0.0091025565 -0.040220903 0.016202469 -342.8481 0 851700 -342.8481 -342.8481 0.0030616125 0.0033229548 0.0030646509 0.0027972318 -342.8481 0 851800 -342.8481 -342.8481 -0.0044948344 -0.005617367 -0.0048997288 -0.0029674073 -342.8481 0 851900 -342.8481 -342.8481 0.00054112475 0.00089857985 0.001232316 -0.00050752156 -342.8481 0 852000 -342.8481 -342.8481 4.4566024e-06 4.4328155e-06 4.2676408e-06 4.6693509e-06 -342.8481 0 852100 -342.8481 -342.8481 1.4140047e-09 -4.0780052e-08 5.3217149e-11 4.4968849e-08 -342.8481 0 852200 -342.8481 -342.8481 1.8500115e-09 2.0453708e-09 2.9961233e-09 5.0854057e-10 -342.8481 0 852279 -342.8481 -342.8481 1.2276591e-10 -4.8045646e-10 1.8351745e-10 6.6523675e-10 -342.8481 0 Loop time of 1.32667 on 1 procs for 1405 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.846613063 -342.848100884 -342.848100884 Force two-norm initial, final = 0.588029 1.33807e-12 Force max component initial, final = 0.567767 8.24878e-13 Final line search alpha, max atom move = 1 8.24878e-13 Iterations, force evaluations = 1405 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0227 | 1.0227 | 1.0227 | 0.0 | 77.09 Neigh | 0.02733 | 0.02733 | 0.02733 | 0.0 | 2.06 Comm | 0.058734 | 0.058734 | 0.058734 | 0.0 | 4.43 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.03 Modify | 0.0016694 | 0.0016694 | 0.0016694 | 0.0 | 0.13 Other | | 0.2158 | | | 16.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852279 -342.89622 -342.89622 -161.55787 104.21884 -13.408989 -575.48346 -342.89622 0 852300 -342.89833 -342.89833 -107.18204 -65.585656 -169.20625 -86.754213 -342.89833 0 852400 -342.89863 -342.89863 0.80409173 -9.1684675 5.0246187 6.556124 -342.89863 0 852500 -342.89864 -342.89864 -0.18102585 -0.29830495 -0.66554869 0.42077609 -342.89864 0 852600 -342.89864 -342.89864 0.45901739 -0.060154821 0.88930947 0.54789751 -342.89864 0 852700 -342.89864 -342.89864 -0.002839876 -0.0039894797 -0.0022219179 -0.0023082305 -342.89864 0 852715 -342.89864 -342.89864 0.0505319 0.067449647 0.076333486 0.0078125672 -342.89864 0 Loop time of 0.420489 on 1 procs for 436 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.89621679 -342.898642385 -342.898642385 Force two-norm initial, final = 0.747907 0.000135738 Force max component initial, final = 0.713445 9.46172e-05 Final line search alpha, max atom move = 1 9.46172e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33684 | 0.33684 | 0.33684 | 0.0 | 80.11 Neigh | 0.029116 | 0.029116 | 0.029116 | 0.0 | 6.92 Comm | 0.026926 | 0.026926 | 0.026926 | 0.0 | 6.40 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.10 Other | | 0.02706 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852715 -342.96566 -342.96566 -166.42442 191.78993 -4.2291789 -686.834 -342.96566 0 852800 -342.96916 -342.96916 -16.739653 6.1380506 -89.147885 32.790875 -342.96916 0 852900 -342.96927 -342.96927 -1.3120335 -4.6052979 -0.69044115 1.3596386 -342.96927 0 853000 -342.96928 -342.96928 0.71312073 0.97765147 0.3576962 0.80401453 -342.96928 0 853100 -342.96928 -342.96928 0.02681775 -0.18957321 0.61038255 -0.34035609 -342.96928 0 853200 -342.96928 -342.96928 0.01269715 0.018086099 0.0028733788 0.017131973 -342.96928 0 853300 -342.96928 -342.96928 0.1119203 0.078450088 0.15537798 0.10193284 -342.96928 0 853400 -342.96928 -342.96928 0.00092408045 -0.0001082489 0.00035048632 0.0025300039 -342.96928 0 853500 -342.96928 -342.96928 -0.0010548443 -0.00093990632 -0.0010425236 -0.0011821031 -342.96928 0 853600 -342.96928 -342.96928 2.7352217e-05 0.00022228808 6.262937e-05 -0.0002028608 -342.96928 0 853700 -342.96928 -342.96928 2.7456963e-06 1.7218518e-06 8.3875259e-07 5.6764846e-06 -342.96928 0 853800 -342.96928 -342.96928 3.3548695e-08 -1.5813335e-08 6.6434361e-08 5.0025059e-08 -342.96928 0 853814 -342.96928 -342.96928 2.0686498e-10 5.7013482e-09 2.7164229e-08 -3.2244982e-08 -342.96928 0 Loop time of 0.676609 on 1 procs for 1099 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.965663357 -342.969279173 -342.969279173 Force two-norm initial, final = 0.910767 1.3546e-10 Force max component initial, final = 0.851312 3.99713e-11 Final line search alpha, max atom move = 1 3.99713e-11 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50461 | 0.50461 | 0.50461 | 0.0 | 74.58 Neigh | 0.026295 | 0.026295 | 0.026295 | 0.0 | 3.89 Comm | 0.053154 | 0.053154 | 0.053154 | 0.0 | 7.86 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.06 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.16 Other | | 0.09111 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 853814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853814 -343.05827 -343.05827 -155.00193 299.56048 11.227311 -775.79358 -343.05827 0 853900 -343.06294 -343.06294 -2.2705623 3.2910913 16.065704 -26.168483 -343.06294 0 854000 -343.06302 -343.06302 3.5606501 4.5206923 6.3426275 -0.1813695 -343.06302 0 854100 -343.06303 -343.06303 -0.33257375 -0.1602344 -0.52962357 -0.30786327 -343.06303 0 854200 -343.06303 -343.06303 -0.53267449 -0.6404881 -0.1253488 -0.83218656 -343.06303 0 854300 -343.06303 -343.06303 -0.13169867 0.17771555 -0.16272247 -0.4100891 -343.06303 0 854400 -343.06303 -343.06303 -0.031228829 -0.028270217 -0.036932952 -0.028483317 -343.06303 0 854500 -343.06303 -343.06303 -0.093080622 0.009376545 -0.22674617 -0.061872244 -343.06303 0 854600 -343.06303 -343.06303 -0.0019690754 -0.0044534126 -0.0012609304 -0.0001928832 -343.06303 0 854700 -343.06303 -343.06303 -4.8145806e-06 8.5549209e-05 -1.5880496e-05 -8.4112455e-05 -343.06303 0 854800 -343.06303 -343.06303 -1.210199e-06 -1.5933559e-06 -4.1422252e-07 -1.6230187e-06 -343.06303 0 854900 -343.06303 -343.06303 2.396254e-08 1.606294e-08 2.7003006e-08 2.8821674e-08 -343.06303 0 854901 -343.06303 -343.06303 -3.644874e-09 -4.4281038e-08 5.5630229e-08 -2.2283813e-08 -343.06303 0 Loop time of 0.818362 on 1 procs for 1087 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.058266799 -343.063028081 -343.063028081 Force two-norm initial, final = 1.06049 9.32399e-11 Force max component initial, final = 0.961349 6.8926e-11 Final line search alpha, max atom move = 1 6.8926e-11 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69038 | 0.69038 | 0.69038 | 0.0 | 84.36 Neigh | 0.031645 | 0.031645 | 0.031645 | 0.0 | 3.87 Comm | 0.022276 | 0.022276 | 0.022276 | 0.0 | 2.72 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.03 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.11 Other | | 0.07291 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 144 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 : 854901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854901 -343.17501 -343.17501 -102.37592 452.01883 42.544684 -801.69128 -343.17501 0 855000 -343.18011 -343.18011 -4.0621574 -10.506225 0.97294069 -2.6531877 -343.18011 0 855100 -343.18018 -343.18018 -2.416588 -10.764093 6.4743052 -2.9599764 -343.18018 0 855200 -343.1802 -343.1802 -0.0029781771 0.90930575 -3.0161346 2.0978944 -343.1802 0 855300 -343.1802 -343.1802 -0.056008947 -0.072989972 -0.041487382 -0.053549487 -343.1802 0 855400 -343.1802 -343.1802 0.013229649 0.023521984 -0.013134952 0.029301914 -343.1802 0 855500 -343.1802 -343.1802 0.0012010173 0.0004506643 0.0013860475 0.0017663402 -343.1802 0 855600 -343.1802 -343.1802 4.3303899e-05 5.1175125e-05 2.5509219e-05 5.3227354e-05 -343.1802 0 855700 -343.1802 -343.1802 4.6247625e-08 6.4332787e-08 3.1368959e-08 4.304113e-08 -343.1802 0 855710 -343.1802 -343.1802 6.0731882e-08 1.1599277e-07 1.120103e-08 5.5001843e-08 -343.1802 0 Loop time of 0.778176 on 1 procs for 809 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.175005554 -343.180200016 -343.180200016 Force two-norm initial, final = 1.17078 1.60676e-10 Force max component initial, final = 0.993207 1.43615e-10 Final line search alpha, max atom move = 1 1.43615e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60695 | 0.60695 | 0.60695 | 0.0 | 78.00 Neigh | 0.056592 | 0.056592 | 0.056592 | 0.0 | 7.27 Comm | 0.016807 | 0.016807 | 0.016807 | 0.0 | 2.16 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.03 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.10 Other | | 0.09687 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8519 ave 8519 max 8519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8519 Ave neighs/atom = 73.4397 Neighbor list builds = 109 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 : 855710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855710 -343.31106 -343.31106 16.720626 693.64087 89.185035 -732.66403 -343.31106 0 855800 -343.31559 -343.31559 1.9530981 -1.9013182 1.9566614 5.8039511 -343.31559 0 855900 -343.31567 -343.31567 -0.55155759 -0.3152173 3.5532342 -4.8926897 -343.31567 0 856000 -343.31567 -343.31567 0.090165599 -0.73632179 0.26850864 0.73830994 -343.31567 0 856100 -343.31567 -343.31567 0.0071786023 0.048955717 -0.016706796 -0.010713115 -343.31567 0 856200 -343.31567 -343.31567 0.00015643313 -0.00024823103 0.00014535548 0.00057217494 -343.31567 0 856298 -343.31567 -343.31567 2.8861778e-06 2.1110187e-06 5.5230197e-06 1.024495e-06 -343.31567 0 Loop time of 0.623275 on 1 procs for 588 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.311060122 -343.315669514 -343.315669514 Force two-norm initial, final = 1.27758 7.86486e-09 Force max component initial, final = 0.90753 6.84214e-09 Final line search alpha, max atom move = 1 6.84214e-09 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47764 | 0.47764 | 0.47764 | 0.0 | 76.63 Neigh | 0.064748 | 0.064748 | 0.064748 | 0.0 | 10.39 Comm | 0.026359 | 0.026359 | 0.026359 | 0.0 | 4.23 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.10 Other | | 0.05378 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 856298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856298 -343.45671 -343.45671 167.18173 966.27663 135.4527 -600.18415 -343.45671 0 856300 -343.45755 -343.45755 -19.328413 -2.9055504 -125.51071 70.43102 -343.45755 0 856400 -343.46023 -343.46023 -1.7797446 -0.10832627 -2.2306742 -3.0002333 -343.46023 0 856500 -343.46027 -343.46027 -3.4948011 -6.7962435 4.5004306 -8.1885903 -343.46027 0 856600 -343.46028 -343.46028 -0.042713547 0.52236917 -0.12400383 -0.52650598 -343.46028 0 856700 -343.46028 -343.46028 -0.31089221 0.099055028 -0.021721837 -1.0100098 -343.46028 0 856800 -343.46028 -343.46028 -0.0010734461 -0.00097978783 -0.0012424356 -0.00099811497 -343.46028 0 856900 -343.46028 -343.46028 -4.6243506e-06 -2.3483237e-06 -2.9103425e-06 -8.6143855e-06 -343.46028 0 856931 -343.46028 -343.46028 7.9878842e-07 7.922987e-06 -6.0278732e-06 5.0125141e-07 -343.46028 0 Loop time of 0.405927 on 1 procs for 633 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.456707444 -343.460277135 -343.460277135 Force two-norm initial, final = 1.43291 1.28054e-08 Force max component initial, final = 1.19686 9.80583e-09 Final line search alpha, max atom move = 1 9.80583e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30977 | 0.30977 | 0.30977 | 0.0 | 76.31 Neigh | 0.048673 | 0.048673 | 0.048673 | 0.0 | 11.99 Comm | 0.01265 | 0.01265 | 0.01265 | 0.0 | 3.12 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.04 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.14 Other | | 0.03411 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 125 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 : 856931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856931 -343.59928 -343.59928 163.1606 914.41713 140.49509 -565.43042 -343.59928 0 857000 -343.60249 -343.60249 26.157037 15.193418 30.907706 32.369987 -343.60249 0 857100 -343.60259 -343.60259 -0.57053938 -0.86762537 0.21191907 -1.0559118 -343.60259 0 857200 -343.60259 -343.60259 -1.4388834 -0.60061316 -3.0927609 -0.62327622 -343.60259 0 857300 -343.60259 -343.60259 0.16017369 0.27830721 0.067883065 0.13433079 -343.60259 0 857400 -343.60259 -343.60259 -0.06684261 -0.084123972 -0.10455577 -0.011848093 -343.60259 0 857500 -343.60259 -343.60259 0.016206174 -0.060759583 -0.024019106 0.13339721 -343.60259 0 857600 -343.60259 -343.60259 0.12050635 0.13372197 0.13943443 0.088362639 -343.60259 0 857700 -343.60259 -343.60259 0.027533451 0.042966176 0.018953033 0.020681146 -343.60259 0 857800 -343.60259 -343.60259 0.0012228819 -0.00057515023 0.0030096782 0.0012341178 -343.60259 0 857900 -343.60259 -343.60259 3.002871e-06 -2.4330914e-05 -6.0019067e-07 3.3939718e-05 -343.60259 0 858000 -343.60259 -343.60259 -1.3662737e-07 -2.6516397e-06 1.2805237e-06 9.6123391e-07 -343.60259 0 858100 -343.60259 -343.60259 -3.1961776e-08 -2.4286204e-08 -4.2567211e-08 -2.9031913e-08 -343.60259 0 858105 -343.60259 -343.60259 5.2273806e-08 3.2735177e-09 -4.7390031e-09 1.582869e-07 -343.60259 0 Loop time of 1.05369 on 1 procs for 1174 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.599280178 -343.602591462 -343.602591462 Force two-norm initial, final = 1.35645 1.99468e-10 Force max component initial, final = 1.13277 1.96225e-10 Final line search alpha, max atom move = 1 1.96225e-10 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85122 | 0.85122 | 0.85122 | 0.0 | 80.78 Neigh | 0.037557 | 0.037557 | 0.037557 | 0.0 | 3.56 Comm | 0.046857 | 0.046857 | 0.046857 | 0.0 | 4.45 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.04 Modify | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 0.12 Other | | 0.1165 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 858105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858105 -343.72776 -343.72776 -189.29651 144.68628 89.207924 -801.78373 -343.72776 0 858200 -343.73409 -343.73409 -9.9706286 -8.1188021 -8.1978727 -13.595211 -343.73409 0 858300 -343.73417 -343.73417 -12.679342 -11.081923 -8.7646293 -18.191474 -343.73417 0 858400 -343.73418 -343.73418 1.0952124 0.44063303 1.3764137 1.4685906 -343.73418 0 858500 -343.73419 -343.73419 -0.55490323 -2.6236553 1.241252 -0.28230644 -343.73419 0 858600 -343.73419 -343.73419 0.022488421 0.018833366 0.034548817 0.014083079 -343.73419 0 858700 -343.73419 -343.73419 -0.0021644554 -0.000797111 9.4866409e-05 -0.0057911217 -343.73419 0 858800 -343.73419 -343.73419 6.7072649e-06 7.8468859e-06 1.0065755e-05 2.2091541e-06 -343.73419 0 858900 -343.73419 -343.73419 2.1416531e-09 2.7166318e-08 1.1193267e-08 -3.1934627e-08 -343.73419 0 859000 -343.73419 -343.73419 -1.2071488e-10 4.0117343e-09 4.1100325e-09 -8.4839114e-09 -343.73419 0 859006 -343.73419 -343.73419 -1.3394542e-09 -3.571923e-09 -2.2185872e-09 1.7721475e-09 -343.73419 0 Loop time of 0.926995 on 1 procs for 901 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.727764285 -343.734191825 -343.734191825 Force two-norm initial, final = 1.05495 5.98226e-12 Force max component initial, final = 0.993398 4.42335e-12 Final line search alpha, max atom move = 1 4.42335e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68871 | 0.68871 | 0.68871 | 0.0 | 74.29 Neigh | 0.10133 | 0.10133 | 0.10133 | 0.0 | 10.93 Comm | 0.024165 | 0.024165 | 0.024165 | 0.0 | 2.61 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.09 Other | | 0.1117 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 167 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859006 -343.84232 -343.84232 -595.94272 -764.07471 48.068627 -1071.8221 -343.84232 0 859100 -343.85303 -343.85303 -8.2997179 8.1756451 1.8293338 -34.904133 -343.85303 0 859200 -343.85316 -343.85316 7.5650241 22.972554 -22.792711 22.515229 -343.85316 0 859300 -343.85317 -343.85317 -0.084269223 0.011546855 0.24869303 -0.51304755 -343.85317 0 859400 -343.85317 -343.85317 0.0048260846 0.0027336547 -0.019558253 0.031302852 -343.85317 0 859500 -343.85317 -343.85317 3.4397727e-05 -0.00013711919 7.3881644e-05 0.00016643073 -343.85317 0 859600 -343.85317 -343.85317 2.7572008e-06 1.1103266e-05 8.8712577e-06 -1.1702921e-05 -343.85317 0 859700 -343.85317 -343.85317 8.3924685e-08 -5.3567818e-08 1.8850056e-07 1.1684131e-07 -343.85317 0 859714 -343.85317 -343.85317 6.9335694e-08 1.65436e-07 4.1789146e-08 7.8193737e-10 -343.85317 0 Loop time of 0.357105 on 1 procs for 708 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.842316475 -343.85317094 -343.85317094 Force two-norm initial, final = 1.67394 2.15396e-10 Force max component initial, final = 1.32776 2.0491e-10 Final line search alpha, max atom move = 1 2.0491e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26763 | 0.26763 | 0.26763 | 0.0 | 74.94 Neigh | 0.031424 | 0.031424 | 0.031424 | 0.0 | 8.80 Comm | 0.015015 | 0.015015 | 0.015015 | 0.0 | 4.20 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.06 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.18 Other | | 0.04216 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 859714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859714 -343.94459 -343.94459 -690.13957 -1069.2934 65.476743 -1066.602 -343.94459 0 859800 -343.95573 -343.95573 16.666331 19.358826 19.073224 11.566943 -343.95573 0 859900 -343.95583 -343.95583 -0.3002954 1.7662534 -1.7461276 -0.92101195 -343.95583 0 860000 -343.95584 -343.95584 4.4525588 1.9914369 5.0456186 6.320621 -343.95584 0 860100 -343.95584 -343.95584 -0.14045718 0.13412914 -0.25490301 -0.30059767 -343.95584 0 860200 -343.95584 -343.95584 -0.035646323 -0.033926869 -0.039313982 -0.033698116 -343.95584 0 860300 -343.95584 -343.95584 -0.0067118554 -0.0095846431 -0.004327178 -0.0062237451 -343.95584 0 860400 -343.95584 -343.95584 -0.0024259973 -0.0056724736 -0.0024637362 0.00085821778 -343.95584 0 860500 -343.95584 -343.95584 3.3759557e-05 -8.3654703e-05 0.00015721179 2.7721588e-05 -343.95584 0 860559 -343.95584 -343.95584 3.9202874e-08 4.4813786e-08 6.9106813e-08 3.6880239e-09 -343.95584 0 Loop time of 0.387201 on 1 procs for 845 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 = -343.944594298 -343.955836947 -343.955836947 Force two-norm initial, final = 1.90953 1.38014e-10 Force max component initial, final = 1.32395 8.54736e-11 Final line search alpha, max atom move = 1 8.54736e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29737 | 0.29737 | 0.29737 | 0.0 | 76.80 Neigh | 0.027996 | 0.027996 | 0.027996 | 0.0 | 7.23 Comm | 0.015689 | 0.015689 | 0.015689 | 0.0 | 4.05 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.05 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.18 Other | | 0.04524 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 860559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860559 -344.02461 -344.02461 -552.60317 -934.62467 119.73962 -842.92445 -344.02461 0 860600 -344.0319 -344.0319 -42.864676 -73.735797 20.651918 -75.51015 -344.0319 0 860700 -344.03226 -344.03226 -8.366141 -7.7238952 -8.7669955 -8.6075324 -344.03226 0 860800 -344.03227 -344.03227 0.73707681 1.1489545 0.39008858 0.67218737 -344.03227 0 860900 -344.03227 -344.03227 0.090750188 -0.030861525 -0.19824036 0.50135245 -344.03227 0 861000 -344.03227 -344.03227 0.036472218 0.034133325 0.082368494 -0.0070851664 -344.03227 0 861100 -344.03227 -344.03227 0.0036579956 0.0023073862 -0.010604422 0.019271023 -344.03227 0 861114 -344.03227 -344.03227 0.019007136 0.018037077 0.028903436 0.010080894 -344.03227 0 Loop time of 0.275825 on 1 procs for 555 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 = -344.024608875 -344.032268933 -344.032268933 Force two-norm initial, final = 1.59428 4.41377e-05 Force max component initial, final = 1.15654 3.57313e-05 Final line search alpha, max atom move = 1 3.57313e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20419 | 0.20419 | 0.20419 | 0.0 | 74.03 Neigh | 0.026693 | 0.026693 | 0.026693 | 0.0 | 9.68 Comm | 0.01179 | 0.01179 | 0.01179 | 0.0 | 4.27 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.06 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.21 Other | | 0.03241 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 861114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861114 -344.07322 -344.07322 -353.13385 -699.1801 182.58272 -542.80416 -344.07322 0 861200 -344.07687 -344.07687 0.36902269 -4.7657483 1.0270166 4.8457998 -344.07687 0 861300 -344.07693 -344.07693 -3.2697318 -0.36359825 -5.9100455 -3.5355517 -344.07693 0 861400 -344.07694 -344.07694 0.41666983 0.19269657 0.0089225504 1.0483904 -344.07694 0 861500 -344.07694 -344.07694 0.1836176 0.31173775 0.3960448 -0.15692974 -344.07694 0 861600 -344.07694 -344.07694 -0.14567631 -0.075510383 -0.30795958 -0.053558962 -344.07694 0 861700 -344.07694 -344.07694 -0.10770493 -0.13138447 -0.27044126 0.078710931 -344.07694 0 861800 -344.07694 -344.07694 -0.090931267 -0.26985505 -0.03226307 0.029324318 -344.07694 0 861900 -344.07694 -344.07694 0.054169239 0.014825209 0.072477894 0.075204615 -344.07694 0 862000 -344.07694 -344.07694 0.011789336 0.037805115 -0.011362707 0.0089255997 -344.07694 0 862100 -344.07694 -344.07694 0.022969106 0.014106188 0.026504318 0.028296813 -344.07694 0 862199 -344.07694 -344.07694 -0.0014635473 0.0070368157 -0.0064181049 -0.0050093527 -344.07694 0 Loop time of 1.00092 on 1 procs for 1085 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.073215149 -344.076936669 -344.076936669 Force two-norm initial, final = 1.13685 1.36213e-05 Force max component initial, final = 0.864795 8.70586e-06 Final line search alpha, max atom move = 1 8.70586e-06 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78262 | 0.78262 | 0.78262 | 0.0 | 78.19 Neigh | 0.024522 | 0.024522 | 0.024522 | 0.0 | 2.45 Comm | 0.053787 | 0.053787 | 0.053787 | 0.0 | 5.37 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.04 Modify | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.12 Other | | 0.1384 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 862199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862199 -344.08953 -344.08953 -91.559981 -402.88136 268.22424 -140.02282 -344.08953 0 862200 -344.08969 -344.08969 182.41633 68.218799 285.81471 193.21549 -344.08969 0 862300 -344.09066 -344.09066 -17.185834 -9.1630497 -27.877808 -14.516646 -344.09066 0 862400 -344.09069 -344.09069 0.46248255 0.44657306 0.53587446 0.40500014 -344.09069 0 862500 -344.0907 -344.0907 -0.83402538 -2.5489232 -1.2240457 1.2708927 -344.0907 0 862600 -344.0907 -344.0907 0.0060401374 -0.0032937483 -0.004731173 0.026145334 -344.0907 0 862700 -344.0907 -344.0907 0.011613122 0.011972676 0.014151111 0.0087155798 -344.0907 0 862800 -344.0907 -344.0907 0.0025882616 -0.0010383484 0.0030616049 0.0057415283 -344.0907 0 862900 -344.0907 -344.0907 0.00040863073 0.00037040521 0.0010580069 -0.00020251992 -344.0907 0 863000 -344.0907 -344.0907 -5.33448e-07 -6.2463049e-07 -3.0854123e-07 -6.6717228e-07 -344.0907 0 863049 -344.0907 -344.0907 -2.2785889e-08 -1.6541738e-08 -1.6934918e-08 -3.4881012e-08 -344.0907 0 Loop time of 0.777034 on 1 procs for 850 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.0895331 -344.090698844 -344.090698844 Force two-norm initial, final = 0.632305 5.86427e-11 Force max component initial, final = 0.498166 4.31302e-11 Final line search alpha, max atom move = 1 4.31302e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61703 | 0.61703 | 0.61703 | 0.0 | 79.41 Neigh | 0.034974 | 0.034974 | 0.034974 | 0.0 | 4.50 Comm | 0.021052 | 0.021052 | 0.021052 | 0.0 | 2.71 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.05 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.14 Other | | 0.1025 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 863049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863049 -344.07823 -344.07823 118.89507 -195.27469 357.6883 194.27161 -344.07823 0 863100 -344.07878 -344.07878 2.1176746 5.9696236 0.50274029 -0.11934007 -344.07878 0 863200 -344.0788 -344.0788 2.8457018 2.3362377 1.6857553 4.5151123 -344.0788 0 863300 -344.0788 -344.0788 0.33761764 -0.21311106 1.4193581 -0.19339407 -344.0788 0 863400 -344.0788 -344.0788 -0.032651964 0.046161939 -0.13860299 -0.005514847 -344.0788 0 863500 -344.0788 -344.0788 0.0009516258 0.0011949018 0.0010599698 0.00060000583 -344.0788 0 863524 -344.0788 -344.0788 -0.0015804881 -0.0024208661 -0.00021291256 -0.0021076855 -344.0788 0 Loop time of 0.260471 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 = -344.07822562 -344.078800649 -344.078800649 Force two-norm initial, final = 0.563602 4.04185e-06 Force max component initial, final = 0.442252 2.99453e-06 Final line search alpha, max atom move = 1 2.99453e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19799 | 0.19799 | 0.19799 | 0.0 | 76.01 Neigh | 0.01801 | 0.01801 | 0.01801 | 0.0 | 6.91 Comm | 0.011156 | 0.011156 | 0.011156 | 0.0 | 4.28 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.06 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.21 Other | | 0.03262 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 863524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863524 -344.04515 -344.04515 228.13903 -120.31717 443.27756 361.45671 -344.04515 0 863600 -344.04634 -344.04634 -16.631026 -9.0297145 -17.234776 -23.628588 -344.04634 0 863700 -344.04636 -344.04636 -0.96679169 -1.5257394 -0.90225349 -0.47238216 -344.04636 0 863800 -344.04637 -344.04637 -0.14793587 -0.71091628 0.10534922 0.16175945 -344.04637 0 863900 -344.04637 -344.04637 -0.0033580167 0.049700153 -0.018817861 -0.040956342 -344.04637 0 864000 -344.04637 -344.04637 0.0003877877 -0.023303353 0.0074602129 0.017006503 -344.04637 0 864100 -344.04637 -344.04637 -5.7101615e-05 0.00024461928 -9.3944222e-05 -0.0003219799 -344.04637 0 864176 -344.04637 -344.04637 3.8488297e-06 5.0381736e-06 2.5340539e-05 -1.8832223e-05 -344.04637 0 Loop time of 0.529089 on 1 procs for 652 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.045151955 -344.046367211 -344.046367211 Force two-norm initial, final = 0.733156 6.07455e-08 Force max component initial, final = 0.548131 3.13293e-08 Final line search alpha, max atom move = 1 3.13293e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42351 | 0.42351 | 0.42351 | 0.0 | 80.04 Neigh | 0.015687 | 0.015687 | 0.015687 | 0.0 | 2.96 Comm | 0.028667 | 0.028667 | 0.028667 | 0.0 | 5.42 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.04 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.13 Other | | 0.06036 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 864176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864176 -343.99519 -343.99519 313.8939 -64.616803 531.29346 475.00503 -343.99519 0 864200 -343.99687 -343.99687 3.2337483 7.4523711 0.07770936 2.1711643 -343.99687 0 864300 -343.99703 -343.99703 -6.2523749 -0.38161825 -16.69853 -1.6769766 -343.99703 0 864400 -343.99704 -343.99704 1.3220922 -1.3676166 3.2581724 2.0757208 -343.99704 0 864500 -343.99704 -343.99704 0.027904209 0.067438295 -0.11859023 0.13486456 -343.99704 0 864600 -343.99704 -343.99704 -0.031167609 -0.038027661 -0.024376597 -0.031098571 -343.99704 0 864700 -343.99704 -343.99704 1.6296909e-05 0.00017390926 0.00011695911 -0.00024197765 -343.99704 0 864759 -343.99704 -343.99704 -7.259793e-06 1.1219876e-06 -7.0418094e-05 4.7516728e-05 -343.99704 0 Loop time of 0.307376 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 = -343.995188177 -343.997035364 -343.997035364 Force two-norm initial, final = 0.898596 1.70793e-07 Force max component initial, final = 0.657088 8.70801e-08 Final line search alpha, max atom move = 1 8.70801e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22444 | 0.22444 | 0.22444 | 0.0 | 73.02 Neigh | 0.026945 | 0.026945 | 0.026945 | 0.0 | 8.77 Comm | 0.014401 | 0.014401 | 0.014401 | 0.0 | 4.69 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.06 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.19 Other | | 0.04084 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 864759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864759 -343.93291 -343.93291 377.69898 -8.980338 596.79796 545.27934 -343.93291 0 864800 -343.93515 -343.93515 105.65042 69.293054 154.34071 93.317501 -343.93515 0 864900 -343.93524 -343.93524 -2.1172395 -0.65101488 1.2981298 -6.9988333 -343.93524 0 865000 -343.93525 -343.93525 -0.27049639 -0.10141083 -0.26139463 -0.44868372 -343.93525 0 865100 -343.93525 -343.93525 -0.0030399318 -0.0067223759 0.0016355972 -0.0040330167 -343.93525 0 865200 -343.93525 -343.93525 -3.0609002e-06 1.5232116e-05 -9.6797232e-06 -1.4735094e-05 -343.93525 0 865300 -343.93525 -343.93525 2.2608662e-08 -4.6686673e-07 5.4419381e-07 -9.5011009e-09 -343.93525 0 865400 -343.93525 -343.93525 -1.5857151e-09 -3.56483e-08 3.1485371e-08 -5.942164e-10 -343.93525 0 865475 -343.93525 -343.93525 -3.1016803e-10 -3.5518588e-12 -5.7746245e-10 -3.4948977e-10 -343.93525 0 Loop time of 0.378299 on 1 procs for 716 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 = -343.932914372 -343.935248669 -343.935248669 Force two-norm initial, final = 1.01531 1.49012e-12 Force max component initial, final = 0.738288 7.14313e-13 Final line search alpha, max atom move = 1 7.14313e-13 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2832 | 0.2832 | 0.2832 | 0.0 | 74.86 Neigh | 0.024743 | 0.024743 | 0.024743 | 0.0 | 6.54 Comm | 0.01724 | 0.01724 | 0.01724 | 0.0 | 4.56 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.07 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.20 Other | | 0.05209 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865475 -343.86526 -343.86526 374.13403 -0.3124001 585.13948 537.57502 -343.86526 0 865500 -343.86735 -343.86735 31.44428 111.75388 54.119071 -71.540112 -343.86735 0 865600 -343.86754 -343.86754 0.65820109 0.015307077 0.38327031 1.5760259 -343.86754 0 865700 -343.86755 -343.86755 -0.12481939 -0.98410956 0.01608288 0.59356852 -343.86755 0 865800 -343.86755 -343.86755 0.16643201 0.08641814 0.29612538 0.11675251 -343.86755 0 865900 -343.86755 -343.86755 0.080547135 0.095873632 0.10468462 0.041083157 -343.86755 0 866000 -343.86755 -343.86755 0.14538917 0.16647102 0.1970375 0.072658983 -343.86755 0 866100 -343.86755 -343.86755 0.21848462 0.067327337 0.29650987 0.29161666 -343.86755 0 866200 -343.86755 -343.86755 0.001497216 0.025655772 -0.11540552 0.094241393 -343.86755 0 866300 -343.86755 -343.86755 0.0035292206 0.0037918255 0.0021782212 0.0046176151 -343.86755 0 866400 -343.86755 -343.86755 5.0552716e-08 1.1302097e-06 -2.6639217e-06 1.6853702e-06 -343.86755 0 866500 -343.86755 -343.86755 1.9551432e-08 -1.227238e-07 -1.2269855e-07 3.0407665e-07 -343.86755 0 866600 -343.86755 -343.86755 2.2910224e-09 -7.6019645e-09 -9.1430433e-09 2.3618075e-08 -343.86755 0 866660 -343.86755 -343.86755 5.0515688e-10 8.5625458e-10 4.5610544e-10 2.0311062e-10 -343.86755 0 Loop time of 0.728519 on 1 procs for 1185 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.86525678 -343.867553788 -343.867553788 Force two-norm initial, final = 0.997753 3.2192e-12 Force max component initial, final = 0.72409 1.06017e-12 Final line search alpha, max atom move = 1 1.06017e-12 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54283 | 0.54283 | 0.54283 | 0.0 | 74.51 Neigh | 0.031842 | 0.031842 | 0.031842 | 0.0 | 4.37 Comm | 0.029825 | 0.029825 | 0.029825 | 0.0 | 4.09 Output | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.07 Modify | 0.0015728 | 0.0015728 | 0.0015728 | 0.0 | 0.22 Other | | 0.122 | | | 16.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 866660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866660 -343.80139 -343.80139 307.63191 -28.311357 493.19082 458.01626 -343.80139 0 866700 -343.80305 -343.80305 34.350888 18.421836 47.582002 37.048826 -343.80305 0 866800 -343.80313 -343.80313 1.9877123 1.9306161 -0.011769272 4.0442901 -343.80313 0 866900 -343.80314 -343.80314 -0.78107827 0.15069207 -0.81833969 -1.6755872 -343.80314 0 867000 -343.80314 -343.80314 -0.23552979 -0.37387752 -0.093644484 -0.23906738 -343.80314 0 867100 -343.80314 -343.80314 0.25742395 0.24584047 0.033037479 0.49339391 -343.80314 0 867200 -343.80314 -343.80314 0.038136645 0.057011352 0.059398399 -0.0019998171 -343.80314 0 867300 -343.80314 -343.80314 0.08500407 -0.023652437 0.055418535 0.22324611 -343.80314 0 867400 -343.80314 -343.80314 -0.036335766 -0.095811612 -0.034493568 0.021297883 -343.80314 0 867500 -343.80314 -343.80314 -0.0060554767 -0.0076740634 -0.0055515735 -0.0049407931 -343.80314 0 867600 -343.80314 -343.80314 6.8654125e-06 1.394486e-05 1.4229734e-05 -7.578357e-06 -343.80314 0 867622 -343.80314 -343.80314 -2.0606176e-07 4.997008e-07 -5.5014119e-07 -5.6774489e-07 -343.80314 0 Loop time of 0.668176 on 1 procs for 962 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.801391504 -343.803137422 -343.803137422 Force two-norm initial, final = 0.845549 2.17245e-09 Force max component initial, final = 0.610506 7.02889e-10 Final line search alpha, max atom move = 1 7.02889e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52224 | 0.52224 | 0.52224 | 0.0 | 78.16 Neigh | 0.023912 | 0.023912 | 0.023912 | 0.0 | 3.58 Comm | 0.02104 | 0.02104 | 0.02104 | 0.0 | 3.15 Output | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.08 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.15 Other | | 0.09948 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 867622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867622 -343.75237 -343.75237 210.77822 -49.020471 345.67567 335.67945 -343.75237 0 867700 -343.75333 -343.75333 7.943389 12.107145 3.0109324 8.7120894 -343.75333 0 867800 -343.75336 -343.75336 -1.9052116 -2.3217377 -1.8266992 -1.5671979 -343.75336 0 867900 -343.75336 -343.75336 0.46676971 0.1347239 0.9418513 0.32373393 -343.75336 0 868000 -343.75336 -343.75336 -1.6222824 -3.0305328 -3.184377 1.3480627 -343.75336 0 868100 -343.75336 -343.75336 -0.051428057 0.1560905 -0.0019747291 -0.30839994 -343.75336 0 868200 -343.75336 -343.75336 -0.13204211 -0.30132401 -0.099440854 0.0046385331 -343.75336 0 868300 -343.75336 -343.75336 -0.031593467 -0.0017648181 -0.0057324035 -0.087283179 -343.75336 0 868400 -343.75336 -343.75336 -0.10339862 -0.13920041 -0.062683006 -0.10831245 -343.75336 0 868488 -343.75336 -343.75336 -0.0013426255 0.0045517407 -0.0024472216 -0.0061323955 -343.75336 0 Loop time of 0.481066 on 1 procs for 866 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.752371659 -343.753360991 -343.753360991 Force two-norm initial, final = 0.607721 1.27781e-05 Force max component initial, final = 0.428029 7.5941e-06 Final line search alpha, max atom move = 1 7.5941e-06 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32664 | 0.32664 | 0.32664 | 0.0 | 67.90 Neigh | 0.05421 | 0.05421 | 0.05421 | 0.0 | 11.27 Comm | 0.046198 | 0.046198 | 0.046198 | 0.0 | 9.60 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.06 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.19 Other | | 0.05283 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868488 -343.72897 -343.72897 102.47274 -37.224859 151.1198 193.52329 -343.72897 0 868500 -343.72919 -343.72919 -10.809505 -6.3555173 -6.9142221 -19.158775 -343.72919 0 868600 -343.72928 -343.72928 -8.7058194 -13.038964 -1.87206 -11.206434 -343.72928 0 868700 -343.72929 -343.72929 0.84377416 -0.31942197 0.35976409 2.4909804 -343.72929 0 868800 -343.72929 -343.72929 0.0090546179 -0.00082096611 0.22321276 -0.19522794 -343.72929 0 868900 -343.72929 -343.72929 -0.0014766413 0.014014932 -0.0038322511 -0.014612604 -343.72929 0 869000 -343.72929 -343.72929 -0.00078981617 -0.001167015 -0.00092984396 -0.00027258958 -343.72929 0 869100 -343.72929 -343.72929 -9.0088822e-06 -2.0944061e-05 -6.503338e-05 5.8950794e-05 -343.72929 0 869178 -343.72929 -343.72929 -5.5897698e-05 -0.00013180717 -2.6290776e-05 -9.5951453e-06 -343.72929 0 Loop time of 0.477384 on 1 procs for 690 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.728973192 -343.729287723 -343.729287723 Force two-norm initial, final = 0.311719 1.69782e-07 Force max component initial, final = 0.239684 1.63278e-07 Final line search alpha, max atom move = 1 1.63278e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36147 | 0.36147 | 0.36147 | 0.0 | 75.72 Neigh | 0.032136 | 0.032136 | 0.032136 | 0.0 | 6.73 Comm | 0.016037 | 0.016037 | 0.016037 | 0.0 | 3.36 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.05 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.15 Other | | 0.06675 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 869178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869178 -343.73684 -343.73684 -1.1196792 7.1915388 -63.995215 53.444639 -343.73684 0 869200 -343.73693 -343.73693 -7.648148 -7.9345412 -11.876909 -3.1329935 -343.73693 0 869300 -343.73694 -343.73694 0.56432279 -3.3676787 3.0687756 1.9918715 -343.73694 0 869400 -343.73694 -343.73694 -0.30366186 -0.37142404 -0.19555182 -0.34400971 -343.73694 0 869500 -343.73694 -343.73694 -0.014240655 -0.014061151 -0.014193662 -0.014467151 -343.73694 0 869516 -343.73694 -343.73694 -0.0013942585 -0.0023259148 -0.0036984865 0.0018416257 -343.73694 0 Loop time of 0.181849 on 1 procs for 338 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.736836512 -343.736938834 -343.736938834 Force two-norm initial, final = 0.108461 9.20243e-06 Force max component initial, final = 0.0792693 4.58156e-06 Final line search alpha, max atom move = 1 4.58156e-06 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14513 | 0.14513 | 0.14513 | 0.0 | 79.81 Neigh | 0.0095329 | 0.0095329 | 0.0095329 | 0.0 | 5.24 Comm | 0.0065308 | 0.0065308 | 0.0065308 | 0.0 | 3.59 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.09 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.19 Other | | 0.02014 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 869516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869516 -343.77295 -343.77295 -127.41602 12.865719 -293.03972 -102.07406 -343.77295 0 869600 -343.77334 -343.77334 -1.0041128 0.20836288 -2.0887233 -1.1319781 -343.77334 0 869700 -343.77335 -343.77335 -1.9697748 3.9843688 -4.5137407 -5.3799526 -343.77335 0 869800 -343.77335 -343.77335 0.12697566 0.12212625 0.19379007 0.065010666 -343.77335 0 869900 -343.77335 -343.77335 0.041579293 -0.046727813 0.039358675 0.13210702 -343.77335 0 870000 -343.77335 -343.77335 0.00034261529 0.00025229636 -2.2638427e-05 0.00079818794 -343.77335 0 870100 -343.77335 -343.77335 -3.8063528e-05 -0.00019647893 -3.8118081e-05 0.00012040643 -343.77335 0 870200 -343.77335 -343.77335 -3.8482676e-07 -4.6447337e-07 -2.4743037e-07 -4.4257653e-07 -343.77335 0 870235 -343.77335 -343.77335 -1.039377e-06 -5.3172065e-07 -1.4623246e-06 -1.1240859e-06 -343.77335 0 Loop time of 0.310227 on 1 procs for 719 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.772948512 -343.773346596 -343.773346596 Force two-norm initial, final = 0.39111 2.38439e-09 Force max component initial, final = 0.362979 1.81153e-09 Final line search alpha, max atom move = 1 1.81153e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24849 | 0.24849 | 0.24849 | 0.0 | 80.10 Neigh | 0.010172 | 0.010172 | 0.010172 | 0.0 | 3.28 Comm | 0.012044 | 0.012044 | 0.012044 | 0.0 | 3.88 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.07 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.21 Other | | 0.03864 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 870235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870235 -343.82765 -343.82765 -232.5811 -9.3776687 -455.15935 -233.20628 -343.82765 0 870300 -343.82859 -343.82859 0.66862904 -1.8105309 1.7055625 2.1108555 -343.82859 0 870400 -343.8286 -343.8286 -0.21090353 0.52561602 -2.0672932 0.90896662 -343.8286 0 870500 -343.8286 -343.8286 0.096055503 -0.070711206 0.21803461 0.14084311 -343.8286 0 870600 -343.8286 -343.8286 0.27841079 0.99951158 0.027595844 -0.19187505 -343.8286 0 870700 -343.8286 -343.8286 -0.0030786124 -0.01955461 0.0059444001 0.0043743728 -343.8286 0 870800 -343.8286 -343.8286 -0.00038708146 -0.0002157736 -0.00071184855 -0.00023362224 -343.8286 0 870814 -343.8286 -343.8286 -0.00022915378 -0.00031551981 0.00023965118 -0.00061159271 -343.8286 0 Loop time of 0.310239 on 1 procs for 579 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 = -343.82765201 -343.828602692 -343.828602692 Force two-norm initial, final = 0.643173 2.16017e-06 Force max component initial, final = 0.563713 7.57297e-07 Final line search alpha, max atom move = 1 7.57297e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23538 | 0.23538 | 0.23538 | 0.0 | 75.87 Neigh | 0.017227 | 0.017227 | 0.017227 | 0.0 | 5.55 Comm | 0.014331 | 0.014331 | 0.014331 | 0.0 | 4.62 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.09 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.26 Other | | 0.04222 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 870814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870814 -343.88932 -343.88932 -309.45662 -42.962486 -560.67898 -324.7284 -343.88932 0 870900 -343.8908 -343.8908 -0.69199032 -1.3709053 0.38605082 -1.0911165 -343.8908 0 871000 -343.8908 -343.8908 -0.068011705 0.14199588 -0.58228038 0.23624939 -343.8908 0 871100 -343.8908 -343.8908 -0.24406325 -0.53583795 -0.16799168 -0.028360125 -343.8908 0 871200 -343.8908 -343.8908 -0.010415449 0.0073285603 0.027378136 -0.065953043 -343.8908 0 871300 -343.8908 -343.8908 2.670044e-05 0.00038264177 0.00013966345 -0.0004422039 -343.8908 0 Loop time of 0.246532 on 1 procs for 486 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 = -343.889323049 -343.890801283 -343.890801283 Force two-norm initial, final = 0.816349 1.64361e-06 Force max component initial, final = 0.694243 5.47408e-07 Final line search alpha, max atom move = 1 5.47408e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18647 | 0.18647 | 0.18647 | 0.0 | 75.64 Neigh | 0.014326 | 0.014326 | 0.014326 | 0.0 | 5.81 Comm | 0.01163 | 0.01163 | 0.01163 | 0.0 | 4.72 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.08 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.20 Other | | 0.0334 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 871300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871300 -343.9485 -343.9485 -319.90568 -33.424141 -577.89954 -348.39337 -343.9485 0 871400 -343.95008 -343.95008 -5.5294867 -13.97311 2.9224483 -5.5377985 -343.95008 0 871500 -343.95008 -343.95008 0.50492485 0.46508243 0.39880532 0.6508868 -343.95008 0 871600 -343.95008 -343.95008 0.075038325 0.015901315 0.0026921541 0.20652151 -343.95008 0 871700 -343.95008 -343.95008 -0.14267373 0.10589365 -0.25105896 -0.28285589 -343.95008 0 871800 -343.95008 -343.95008 -0.012055899 -0.0046755724 -0.041055747 0.0095636223 -343.95008 0 871900 -343.95008 -343.95008 -0.012000491 -0.012808613 -0.0046649234 -0.018527935 -343.95008 0 872000 -343.95008 -343.95008 -0.0050440105 -0.0036468158 -0.0073698822 -0.0041153337 -343.95008 0 872100 -343.95008 -343.95008 -3.8385956e-07 -3.2749855e-07 -6.8140933e-07 -1.4267081e-07 -343.95008 0 872115 -343.95008 -343.95008 -4.8205571e-06 4.6265014e-06 -1.5627848e-05 -3.4603243e-06 -343.95008 0 Loop time of 0.762349 on 1 procs for 815 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.948502777 -343.950082322 -343.950082322 Force two-norm initial, final = 0.849207 2.11914e-08 Force max component initial, final = 0.71537 1.93486e-08 Final line search alpha, max atom move = 1 1.93486e-08 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58374 | 0.58374 | 0.58374 | 0.0 | 76.57 Neigh | 0.030949 | 0.030949 | 0.030949 | 0.0 | 4.06 Comm | 0.030635 | 0.030635 | 0.030635 | 0.0 | 4.02 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.04 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.12 Other | | 0.1158 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 56 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 : 872115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872115 -343.99813 -343.99813 -267.88919 24.753775 -518.47812 -309.94322 -343.99813 0 872200 -343.9994 -343.9994 6.8774597 3.643488 9.329229 7.6596621 -343.9994 0 872300 -343.9994 -343.9994 0.48607691 0.77616715 1.0119873 -0.32992369 -343.9994 0 872400 -343.9994 -343.9994 -0.0026031932 -0.14071003 0.11893627 0.013964181 -343.9994 0 872500 -343.9994 -343.9994 -2.7867565e-05 5.4155921e-05 -0.00016074161 2.2982996e-05 -343.9994 0 872600 -343.9994 -343.9994 -2.033341e-07 5.1008887e-06 -4.5479881e-06 -1.162903e-06 -343.9994 0 872700 -343.9994 -343.9994 1.8858378e-07 1.746766e-07 2.1333694e-07 1.777378e-07 -343.9994 0 872750 -343.9994 -343.9994 -1.8087427e-09 -5.3341967e-09 -1.9720189e-09 1.8799875e-09 -343.9994 0 Loop time of 0.609512 on 1 procs for 635 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.998134823 -343.999402083 -343.999402083 Force two-norm initial, final = 0.759527 7.61525e-12 Force max component initial, final = 0.641639 6.59828e-12 Final line search alpha, max atom move = 1 6.59828e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49796 | 0.49796 | 0.49796 | 0.0 | 81.70 Neigh | 0.040663 | 0.040663 | 0.040663 | 0.0 | 6.67 Comm | 0.013357 | 0.013357 | 0.013357 | 0.0 | 2.19 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.11 Other | | 0.05668 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 55 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872750 -344.03361 -344.03361 -190.97406 93.101216 -426.86825 -239.15515 -344.03361 0 872800 -344.0344 -344.0344 -20.885855 -28.797212 -6.8158517 -27.044502 -344.0344 0 872900 -344.03442 -344.03442 -0.0049912464 0.08915456 -0.048127753 -0.056000546 -344.03442 0 873000 -344.03442 -344.03442 -0.24229775 -0.061250632 -0.33419804 -0.33144457 -344.03442 0 873100 -344.03442 -344.03442 -0.052804481 -0.21205726 0.082279117 -0.028635299 -344.03442 0 873200 -344.03442 -344.03442 0.15362454 0.14949693 -0.079327381 0.39070406 -344.03442 0 873300 -344.03442 -344.03442 0.043884398 0.073570066 0.014114512 0.043968617 -344.03442 0 873400 -344.03442 -344.03442 0.086389992 0.068099558 -0.0054114711 0.19648189 -344.03442 0 873500 -344.03442 -344.03442 -0.020552907 0.024305495 0.058987825 -0.14495204 -344.03442 0 873600 -344.03442 -344.03442 -0.00024130303 -0.0048460568 0.003664214 0.00045793369 -344.03442 0 873700 -344.03442 -344.03442 -0.00013997838 -0.00020876137 -6.8666068e-05 -0.00014250771 -344.03442 0 873800 -344.03442 -344.03442 -3.2033447e-07 -5.1332525e-07 -4.6407421e-07 1.6396046e-08 -344.03442 0 873900 -344.03442 -344.03442 3.2751396e-09 3.1873012e-09 2.4749375e-09 4.1631801e-09 -344.03442 0 873972 -344.03442 -344.03442 2.1671439e-10 7.1468207e-10 7.7125844e-10 -8.3579734e-10 -344.03442 0 Loop time of 1.1104 on 1 procs for 1222 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.033609531 -344.034416515 -344.034416515 Force two-norm initial, final = 0.624515 3.04009e-12 Force max component initial, final = 0.528149 1.03397e-12 Final line search alpha, max atom move = 1 1.03397e-12 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90043 | 0.90043 | 0.90043 | 0.0 | 81.09 Neigh | 0.0093896 | 0.0093896 | 0.0093896 | 0.0 | 0.85 Comm | 0.037313 | 0.037313 | 0.037313 | 0.0 | 3.36 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.04 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.12 Other | | 0.1615 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873972 -344.0517 -344.0517 -117.22257 142.49337 -340.50894 -153.65213 -344.0517 0 874000 -344.05208 -344.05208 -1.4915619 -1.4619682 -5.2043249 2.1916074 -344.05208 0 874100 -344.0521 -344.0521 4.9868763 3.2130441 6.9236044 4.8239805 -344.0521 0 874200 -344.0521 -344.0521 0.52555996 0.18808286 0.8556332 0.53296382 -344.0521 0 874300 -344.0521 -344.0521 -0.085254838 0.12021794 -0.28564499 -0.090337464 -344.0521 0 874400 -344.0521 -344.0521 -0.0068155112 0.34396853 -0.41499828 0.050583212 -344.0521 0 874500 -344.0521 -344.0521 0.0093841503 0.10803979 -0.085266308 0.0053789673 -344.0521 0 874600 -344.0521 -344.0521 -0.060099615 0.021827375 -0.067517887 -0.13460833 -344.0521 0 874700 -344.0521 -344.0521 -0.0027122143 0.0057458139 -0.014467018 0.00058456154 -344.0521 0 874800 -344.0521 -344.0521 -2.5336438e-05 -0.00021382468 -0.00024588544 0.0003837008 -344.0521 0 874900 -344.0521 -344.0521 -1.0054147e-08 2.926425e-05 2.2569345e-06 -3.1551347e-05 -344.0521 0 875000 -344.0521 -344.0521 3.9047069e-08 -2.8931852e-08 1.3581561e-07 1.0257454e-08 -344.0521 0 875100 -344.0521 -344.0521 -2.2146802e-08 -1.5027456e-08 -2.4939968e-08 -2.6472982e-08 -344.0521 0 875145 -344.0521 -344.0521 -4.382603e-10 3.5224818e-09 -1.7192674e-10 -4.665336e-09 -344.0521 0 Loop time of 0.870289 on 1 procs for 1173 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.051698169 -344.052097268 -344.052097268 Force two-norm initial, final = 0.498951 7.65183e-12 Force max component initial, final = 0.421232 5.77093e-12 Final line search alpha, max atom move = 1 5.77093e-12 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71072 | 0.71072 | 0.71072 | 0.0 | 81.66 Neigh | 0.025882 | 0.025882 | 0.025882 | 0.0 | 2.97 Comm | 0.025259 | 0.025259 | 0.025259 | 0.0 | 2.90 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.05 Modify | 0.0012448 | 0.0012448 | 0.0012448 | 0.0 | 0.14 Other | | 0.1067 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 875145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875145 -344.05004 -344.05004 3.0738699 272.0559 -265.97439 3.1401035 -344.05004 0 875200 -344.0503 -344.0503 0.33724549 -1.1420283 -0.097680505 2.2514453 -344.0503 0 875300 -344.05031 -344.05031 -1.5247246 -1.8577488 0.68379746 -3.4002226 -344.05031 0 875400 -344.05031 -344.05031 -0.093853985 0.24938005 -0.49389027 -0.037051742 -344.05031 0 875500 -344.05031 -344.05031 -0.087063474 -0.076679724 -0.14716353 -0.037347167 -344.05031 0 875600 -344.05031 -344.05031 -0.045584527 -0.096865387 -0.060848704 0.02096051 -344.05031 0 875700 -344.05031 -344.05031 -0.18432053 -0.012020762 0.050339221 -0.59128006 -344.05031 0 875800 -344.05031 -344.05031 -0.020404044 -0.034550963 -0.025464756 -0.0011964115 -344.05031 0 875900 -344.05031 -344.05031 -0.00027063614 0.0042948593 -0.0040160122 -0.0010907556 -344.05031 0 876000 -344.05031 -344.05031 -2.2801139e-05 -3.3841462e-05 -1.4401453e-05 -2.0160501e-05 -344.05031 0 876100 -344.05031 -344.05031 -6.849805e-08 -6.526302e-08 -1.0087076e-07 -3.9360371e-08 -344.05031 0 876200 -344.05031 -344.05031 4.7505124e-08 -1.8832068e-08 3.6552056e-08 1.2479538e-07 -344.05031 0 876245 -344.05031 -344.05031 -2.4432568e-10 -1.6028896e-08 3.8715001e-09 1.1424419e-08 -344.05031 0 Loop time of 0.447401 on 1 procs for 1100 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 = -344.050043495 -344.050307266 -344.050307266 Force two-norm initial, final = 0.472957 2.51316e-11 Force max component initial, final = 0.336517 1.98199e-11 Final line search alpha, max atom move = 1 1.98199e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36543 | 0.36543 | 0.36543 | 0.0 | 81.68 Neigh | 0.0059867 | 0.0059867 | 0.0059867 | 0.0 | 1.34 Comm | 0.017453 | 0.017453 | 0.017453 | 0.0 | 3.90 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.09 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.21 Other | | 0.05718 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 876245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876245 -344.02322 -344.02322 216.93803 545.67499 -203.3105 308.44962 -344.02322 0 876300 -344.02472 -344.02472 6.7127088 2.6387814 -5.0367303 22.536075 -344.02472 0 876400 -344.02475 -344.02475 3.9246203 0.091646683 0.046374389 11.63584 -344.02475 0 876500 -344.02475 -344.02475 1.3651772 2.0179393 0.17585314 1.9017393 -344.02475 0 876600 -344.02476 -344.02476 0.00066714196 0.00056122985 0.021446941 -0.020006745 -344.02476 0 876700 -344.02476 -344.02476 -0.020346798 -0.12015862 0.028868091 0.030250136 -344.02476 0 876800 -344.02476 -344.02476 -0.0080350521 -0.0043820539 -0.012630007 -0.0070930956 -344.02476 0 876831 -344.02476 -344.02476 0.0053572335 0.0065594867 0.0024318619 0.0070803519 -344.02476 0 Loop time of 0.27624 on 1 procs for 586 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 = -344.023218428 -344.024755588 -344.024755588 Force two-norm initial, final = 0.828488 1.24546e-05 Force max component initial, final = 0.674963 8.75877e-06 Final line search alpha, max atom move = 1 8.75877e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21261 | 0.21261 | 0.21261 | 0.0 | 76.97 Neigh | 0.016806 | 0.016806 | 0.016806 | 0.0 | 6.08 Comm | 0.011479 | 0.011479 | 0.011479 | 0.0 | 4.16 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.07 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.20 Other | | 0.03459 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876831 -343.96579 -343.96579 465.31258 854.37555 -145.4643 687.02649 -343.96579 0 876900 -343.97039 -343.97039 -18.941843 -26.883362 -2.474637 -27.467531 -343.97039 0 877000 -343.97045 -343.97045 0.74050054 0.92503653 0.89583866 0.40062644 -343.97045 0 877100 -343.97045 -343.97045 -0.29447186 1.3746453 3.1160779 -5.3741388 -343.97045 0 877200 -343.97046 -343.97046 0.067533316 0.061117416 0.026560303 0.11492223 -343.97046 0 877300 -343.97046 -343.97046 -0.078883861 -0.18619614 0.013188804 -0.063644244 -343.97046 0 877400 -343.97046 -343.97046 -0.11326091 -0.062035519 -0.40993221 0.13218499 -343.97046 0 877500 -343.97046 -343.97046 -0.063614954 -0.056299699 -0.094082437 -0.040462725 -343.97046 0 877600 -343.97046 -343.97046 0.024482851 0.008877271 0.013777757 0.050793525 -343.97046 0 877662 -343.97046 -343.97046 -0.016885862 -0.013564657 -0.020024585 -0.017068343 -343.97046 0 Loop time of 0.408784 on 1 procs for 831 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 = -343.965788336 -343.970456277 -343.970456277 Force two-norm initial, final = 1.39529 3.67359e-05 Force max component initial, final = 1.05696 2.47914e-05 Final line search alpha, max atom move = 1 2.47914e-05 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30864 | 0.30864 | 0.30864 | 0.0 | 75.50 Neigh | 0.032197 | 0.032197 | 0.032197 | 0.0 | 7.88 Comm | 0.017386 | 0.017386 | 0.017386 | 0.0 | 4.25 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.08 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.23 Other | | 0.04928 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 122 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877662 -343.87835 -343.87835 648.64531 1047.6364 -93.494503 991.79405 -343.87835 0 877700 -343.88657 -343.88657 -13.735772 11.640543 -64.485703 11.637843 -343.88657 0 877800 -343.88685 -343.88685 3.2589521 5.907491 -0.14395044 4.0133157 -343.88685 0 877900 -343.88689 -343.88689 0.23002434 0.41178487 -0.001002694 0.27929083 -343.88689 0 878000 -343.88689 -343.88689 -1.3649813 -1.1991876 -0.64202915 -2.2537271 -343.88689 0 878100 -343.88689 -343.88689 -0.040291605 -0.32172736 0.016505862 0.18434669 -343.88689 0 878200 -343.88689 -343.88689 0.20045204 0.061265704 0.069771732 0.47031867 -343.88689 0 878300 -343.88689 -343.88689 0.033043803 -0.015191642 0.06066693 0.053656119 -343.88689 0 878400 -343.88689 -343.88689 -0.0029253351 0.0063049081 0.024048634 -0.039129548 -343.88689 0 878500 -343.88689 -343.88689 0.00036451608 -0.00012084546 0.00026649805 0.00094789565 -343.88689 0 878600 -343.88689 -343.88689 -1.5360307e-05 -1.8983098e-05 -1.5780729e-05 -1.1317094e-05 -343.88689 0 878700 -343.88689 -343.88689 -1.1421696e-07 -1.5497913e-07 -8.2827845e-08 -1.048439e-07 -343.88689 0 878800 -343.88689 -343.88689 -7.3010183e-09 -1.0264456e-08 -7.9648098e-09 -3.6737896e-09 -343.88689 0 878861 -343.88689 -343.88689 -6.0924806e-09 -1.6144983e-08 -3.6006024e-09 1.4681436e-09 -343.88689 0 Loop time of 0.585278 on 1 procs for 1199 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 = -343.878351188 -343.886889472 -343.886889472 Force two-norm initial, final = 1.82849 2.08272e-11 Force max component initial, final = 1.29645 1.99742e-11 Final line search alpha, max atom move = 1 1.99742e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44587 | 0.44587 | 0.44587 | 0.0 | 76.18 Neigh | 0.041435 | 0.041435 | 0.041435 | 0.0 | 7.08 Comm | 0.024775 | 0.024775 | 0.024775 | 0.0 | 4.23 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.08 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.19 Other | | 0.07161 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2508 ave 2508 max 2508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 148 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 : 878861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878861 -343.77025 -343.77025 674.09811 962.45854 -72.764781 1132.6006 -343.77025 0 878900 -343.78043 -343.78043 111.36224 96.570225 107.54055 129.97594 -343.78043 0 879000 -343.78087 -343.78087 -11.153458 -7.3689705 -4.5053499 -21.586055 -343.78087 0 879100 -343.78087 -343.78087 -4.7884196 -0.7106327 -8.7357224 -4.9189037 -343.78087 0 879200 -343.78087 -343.78087 -0.68087894 -0.54848512 -1.0013505 -0.4928012 -343.78087 0 879300 -343.78087 -343.78087 0.00031694904 -0.0027550007 -0.001390272 0.0050961198 -343.78087 0 879400 -343.78087 -343.78087 2.0330758e-05 0.00038069211 1.5997001e-05 -0.00033569683 -343.78087 0 879500 -343.78087 -343.78087 3.0567182e-06 -9.8356293e-07 8.484163e-05 -7.4687912e-05 -343.78087 0 879600 -343.78087 -343.78087 -2.61525e-07 -1.8578075e-07 -2.6463348e-07 -3.3416077e-07 -343.78087 0 879682 -343.78087 -343.78087 4.8186218e-10 9.5225692e-10 3.6844684e-10 1.2488278e-10 -343.78087 0 Loop time of 0.390878 on 1 procs for 821 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 = -343.770254236 -343.780874419 -343.780874419 Force two-norm initial, final = 1.88977 5.51389e-12 Force max component initial, final = 1.40223 1.21006e-12 Final line search alpha, max atom move = 1 1.21006e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29271 | 0.29271 | 0.29271 | 0.0 | 74.89 Neigh | 0.033975 | 0.033975 | 0.033975 | 0.0 | 8.69 Comm | 0.016538 | 0.016538 | 0.016538 | 0.0 | 4.23 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.07 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.18 Other | | 0.04668 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 156 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879682 -343.65079 -343.65079 364.34362 241.8246 -97.751868 948.95813 -343.65079 0 879700 -343.65787 -343.65787 -19.653382 -25.607456 -20.255962 -13.096728 -343.65787 0 879800 -343.65841 -343.65841 6.6493521 15.287139 1.5787768 3.0821404 -343.65841 0 879900 -343.65849 -343.65849 -0.69053521 -0.81138416 -0.77232564 -0.48789584 -343.65849 0 880000 -343.65849 -343.65849 0.092835623 -0.62344684 0.49813482 0.40381889 -343.65849 0 880100 -343.65849 -343.65849 -0.25491059 -0.32763706 -0.13212927 -0.30496544 -343.65849 0 880200 -343.65849 -343.65849 -0.11461692 -0.067240793 -0.18292699 -0.093682974 -343.65849 0 880289 -343.65849 -343.65849 0.0087283199 0.011026539 0.0058040526 0.0093543679 -343.65849 0 Loop time of 0.426912 on 1 procs for 607 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.65078709 -343.658492466 -343.658492466 Force two-norm initial, final = 1.27062 3.0619e-05 Force max component initial, final = 1.17548 1.36615e-05 Final line search alpha, max atom move = 1 1.36615e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2929 | 0.2929 | 0.2929 | 0.0 | 68.61 Neigh | 0.083469 | 0.083469 | 0.083469 | 0.0 | 19.55 Comm | 0.014401 | 0.014401 | 0.014401 | 0.0 | 3.37 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.05 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.14 Other | | 0.03534 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 147 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880289 -343.51798 -343.51798 -65.244486 -694.26423 -144.09166 642.62243 -343.51798 0 880300 -343.52121 -343.52121 -33.044911 -77.782139 5.4384292 -26.791024 -343.52121 0 880400 -343.52177 -343.52177 -2.7203005 -1.7479758 -1.4947369 -4.9181889 -343.52177 0 880500 -343.5218 -343.5218 -0.14458309 0.94131392 -0.65553576 -0.71952743 -343.5218 0 880600 -343.5218 -343.5218 -0.26566529 -0.88489941 -0.19283997 0.28074353 -343.5218 0 880700 -343.5218 -343.5218 1.6269754 0.7754047 1.6712632 2.4342584 -343.5218 0 880800 -343.5218 -343.5218 -6.7894996e-05 -0.00025310865 -1.1188488e-05 6.0612148e-05 -343.5218 0 880900 -343.5218 -343.5218 1.5873553e-06 1.0107517e-06 4.6000196e-06 -8.487054e-07 -343.5218 0 881000 -343.5218 -343.5218 5.6713258e-09 7.9226522e-09 -1.3015451e-08 2.2106777e-08 -343.5218 0 881100 -343.5218 -343.5218 3.9362271e-09 4.4647454e-09 3.0112174e-09 4.3327185e-09 -343.5218 0 881192 -343.5218 -343.5218 3.2096664e-09 4.3428388e-09 2.3977826e-09 2.8883778e-09 -343.5218 0 Loop time of 0.42031 on 1 procs for 903 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.517975858 -343.521798717 -343.521798717 Force two-norm initial, final = 1.20944 8.62107e-12 Force max component initial, final = 0.860225 5.38425e-12 Final line search alpha, max atom move = 1 5.38425e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32898 | 0.32898 | 0.32898 | 0.0 | 78.27 Neigh | 0.019781 | 0.019781 | 0.019781 | 0.0 | 4.71 Comm | 0.018114 | 0.018114 | 0.018114 | 0.0 | 4.31 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.09 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.20 Other | | 0.05222 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 881192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881192 -343.37411 -343.37411 -209.47856 -1052.9456 -155.52833 580.0382 -343.37411 0 881200 -343.37659 -343.37659 -329.94557 -447.05017 129.58797 -672.37451 -343.37659 0 881300 -343.37734 -343.37734 1.7750187 1.8827306 1.976933 1.4653924 -343.37734 0 881400 -343.37736 -343.37736 -2.4359714 -0.4656652 -2.921563 -3.920686 -343.37736 0 881500 -343.37736 -343.37736 0.33070426 0.67530219 0.21443695 0.10237366 -343.37736 0 881600 -343.37736 -343.37736 0.0043362244 -0.044561193 0.04254326 0.015026606 -343.37736 0 881700 -343.37736 -343.37736 -0.0049211933 -0.0037707756 0.0029098365 -0.013902641 -343.37736 0 881800 -343.37736 -343.37736 -9.2211301e-06 2.1390347e-06 0.00017944051 -0.00020924294 -343.37736 0 881855 -343.37736 -343.37736 9.9205422e-06 -7.2612866e-06 4.057292e-05 -3.5500067e-06 -343.37736 0 Loop time of 0.444582 on 1 procs for 663 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.374107923 -343.377363371 -343.377363371 Force two-norm initial, final = 1.51574 5.38686e-08 Force max component initial, final = 1.30453 5.02445e-08 Final line search alpha, max atom move = 1 5.02445e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35561 | 0.35561 | 0.35561 | 0.0 | 79.99 Neigh | 0.029856 | 0.029856 | 0.029856 | 0.0 | 6.72 Comm | 0.015522 | 0.015522 | 0.015522 | 0.0 | 3.49 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.07 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.14 Other | | 0.04266 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881855 -343.2326 -343.2326 -73.820824 -840.48468 -119.94461 738.96681 -343.2326 0 881900 -343.23681 -343.23681 63.58477 112.04176 1.0321636 77.680384 -343.23681 0 882000 -343.23695 -343.23695 -0.83030647 2.2344659 -12.336683 7.6112971 -343.23695 0 882100 -343.23696 -343.23696 0.12145824 -0.52656517 1.3351027 -0.44416281 -343.23696 0 882200 -343.23696 -343.23696 0.0053970205 0.58765051 -0.49742357 -0.07403588 -343.23696 0 882300 -343.23696 -343.23696 -0.00036661572 -0.0089972204 0.014354984 -0.0064576112 -343.23696 0 882400 -343.23696 -343.23696 -0.0068658439 -0.027870935 -0.0070229247 0.014296328 -343.23696 0 882500 -343.23696 -343.23696 -0.0034644036 -0.00038178516 -0.0081018221 -0.0019096035 -343.23696 0 882600 -343.23696 -343.23696 -4.9234037e-07 -0.00010600053 0.00011070291 -6.1794001e-06 -343.23696 0 882700 -343.23696 -343.23696 -6.412081e-09 -9.6280956e-09 -1.2065578e-08 2.4574302e-09 -343.23696 0 882800 -343.23696 -343.23696 6.7811171e-09 9.6329577e-09 9.6167468e-09 1.0936469e-09 -343.23696 0 882900 -343.23696 -343.23696 -2.7387092e-10 4.3831804e-09 -9.5328965e-09 4.3281033e-09 -343.23696 0 882937 -343.23696 -343.23696 -1.0036815e-09 -2.2926213e-09 1.1610048e-09 -1.8794279e-09 -343.23696 0 Loop time of 0.541126 on 1 procs for 1082 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 = -343.232595887 -343.236956995 -343.236956995 Force two-norm initial, final = 1.41685 4.13828e-12 Force max component initial, final = 1.0411 2.84192e-12 Final line search alpha, max atom move = 1 2.84192e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40717 | 0.40717 | 0.40717 | 0.0 | 75.24 Neigh | 0.034924 | 0.034924 | 0.034924 | 0.0 | 6.45 Comm | 0.024307 | 0.024307 | 0.024307 | 0.0 | 4.49 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.08 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.19 Other | | 0.07329 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882937 -343.23245 -343.23245 5.2555102 -10.403152 -7.495377 33.66506 -343.23245 0 883000 -343.23246 -343.23246 0.53819435 0.58921738 0.56200289 0.46336277 -343.23246 0 883100 -343.23246 -343.23246 0.015645558 0.029884566 -0.0050324159 0.022084525 -343.23246 0 883200 -343.23246 -343.23246 0.00013493308 -0.00013430788 0.00013508849 0.00040401863 -343.23246 0 883300 -343.23246 -343.23246 -3.9848531e-06 -0.00033361354 9.0997737e-05 0.00023066124 -343.23246 0 883400 -343.23246 -343.23246 6.2418244e-09 1.7012495e-08 5.4888546e-08 -5.3175567e-08 -343.23246 0 883493 -343.23246 -343.23246 7.5230486e-09 1.8624317e-08 -1.1135783e-08 1.5080613e-08 -343.23246 0 Loop time of 0.250686 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 = -343.232450747 -343.232459001 -343.232459001 Force two-norm initial, final = 0.0459567 3.28351e-11 Force max component initial, final = 0.0416985 2.3069e-11 Final line search alpha, max atom move = 1 2.3069e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20518 | 0.20518 | 0.20518 | 0.0 | 81.85 Neigh | 0.0022902 | 0.0022902 | 0.0022902 | 0.0 | 0.91 Comm | 0.0095239 | 0.0095239 | 0.0095239 | 0.0 | 3.80 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.07 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.20 Other | | 0.03303 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 883493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883493 -343.1005 -343.1005 79.092679 -565.83167 -69.959537 873.06924 -343.1005 0 883500 -343.10472 -343.10472 48.005561 299.80665 56.482026 -212.27199 -343.10472 0 883600 -343.10593 -343.10593 -31.895792 -19.549478 -47.415687 -28.722212 -343.10593 0 883700 -343.10598 -343.10598 2.9668559 -0.50585743 7.4526897 1.9537356 -343.10598 0 883800 -343.10598 -343.10598 0.0038809842 -0.53574668 0.20911812 0.33827151 -343.10598 0 883900 -343.10598 -343.10598 0.029962862 0.032232734 0.028695225 0.028960626 -343.10598 0 884000 -343.10598 -343.10598 0.00014835468 0.00016711799 0.00018232581 9.5620255e-05 -343.10598 0 884100 -343.10598 -343.10598 8.6313363e-08 -4.0384158e-07 4.8002646e-07 1.8275522e-07 -343.10598 0 884200 -343.10598 -343.10598 -1.5079139e-08 -2.3638241e-08 -2.1033893e-08 -5.6528367e-10 -343.10598 0 884279 -343.10598 -343.10598 -2.387441e-09 -4.0627815e-09 -5.7393745e-09 2.6398331e-09 -343.10598 0 Loop time of 0.597753 on 1 procs for 786 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.10049753 -343.105978579 -343.105978579 Force two-norm initial, final = 1.32374 9.4352e-12 Force max component initial, final = 1.08142 7.10888e-12 Final line search alpha, max atom move = 1 7.10888e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45856 | 0.45856 | 0.45856 | 0.0 | 76.71 Neigh | 0.033994 | 0.033994 | 0.033994 | 0.0 | 5.69 Comm | 0.038525 | 0.038525 | 0.038525 | 0.0 | 6.44 Output | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.11 Modify | 0.0016754 | 0.0016754 | 0.0016754 | 0.0 | 0.28 Other | | 0.06434 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884279 -342.99616 -342.99616 174.86587 -355.16819 -24.213255 903.97904 -342.99616 0 884300 -343.0011 -343.0011 -20.443045 -15.6653 73.379827 -119.04366 -343.0011 0 884400 -343.00173 -343.00173 12.842417 -7.1179748 20.131619 25.513608 -343.00173 0 884500 -343.00179 -343.00179 0.46666599 0.63293426 0.2987178 0.4683459 -343.00179 0 884600 -343.00179 -343.00179 -0.047681513 0.60655721 0.17311862 -0.92272036 -343.00179 0 884700 -343.00179 -343.00179 0.26623663 0.31232066 0.53386748 -0.047478268 -343.00179 0 884800 -343.00179 -343.00179 0.052424143 0.10725199 0.072785255 -0.022764818 -343.00179 0 884900 -343.00179 -343.00179 0.05041811 0.13013599 0.069032671 -0.047914329 -343.00179 0 885000 -343.00179 -343.00179 0.050430564 -0.012279658 0.0034976324 0.16007372 -343.00179 0 885100 -343.00179 -343.00179 0.00022952508 0.00023803759 0.0002939763 0.00015656134 -343.00179 0 885200 -343.00179 -343.00179 1.119743e-05 5.9766635e-05 -5.7082061e-05 3.0907717e-05 -343.00179 0 885300 -343.00179 -343.00179 1.3579964e-06 1.4595382e-06 9.4747718e-07 1.6669739e-06 -343.00179 0 885400 -343.00179 -343.00179 2.9743953e-08 3.2970902e-08 3.1029815e-08 2.5231141e-08 -343.00179 0 885475 -343.00179 -343.00179 -1.1040142e-09 1.5649519e-09 1.2227352e-09 -6.0997297e-09 -343.00179 0 Loop time of 0.641253 on 1 procs for 1196 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.996164432 -343.00178969 -343.00178969 Force two-norm initial, final = 1.23942 1.17515e-11 Force max component initial, final = 1.11984 7.5546e-12 Final line search alpha, max atom move = 1 7.5546e-12 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50765 | 0.50765 | 0.50765 | 0.0 | 79.17 Neigh | 0.029912 | 0.029912 | 0.029912 | 0.0 | 4.66 Comm | 0.026555 | 0.026555 | 0.026555 | 0.0 | 4.14 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.07 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.17 Other | | 0.07558 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 885475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885475 -342.91716 -342.91716 199.89557 -228.40903 2.5434222 825.55233 -342.91716 0 885500 -342.92133 -342.92133 -10.075579 3.2182084 -32.541586 -0.90335853 -342.92133 0 885600 -342.92173 -342.92173 -6.5877855 3.3422131 -19.614192 -3.4913779 -342.92173 0 885700 -342.92176 -342.92176 2.9034488 -0.010102709 4.3429881 4.3774609 -342.92176 0 885800 -342.92176 -342.92176 -0.38221022 -0.24308804 -0.23322339 -0.67031922 -342.92176 0 885900 -342.92176 -342.92176 -0.023307933 -0.015849409 -0.010747438 -0.043326952 -342.92176 0 886000 -342.92176 -342.92176 4.7437498e-06 -0.00022290713 -0.00021371716 0.00045085554 -342.92176 0 886100 -342.92176 -342.92176 1.4049634e-05 1.1585096e-05 1.3468059e-05 1.7095747e-05 -342.92176 0 886200 -342.92176 -342.92176 -5.8573759e-07 -4.0003031e-07 6.3630656e-07 -1.993489e-06 -342.92176 0 886300 -342.92176 -342.92176 -2.0052173e-09 -8.5072873e-13 -2.1254456e-09 -3.8893556e-09 -342.92176 0 886400 -342.92176 -342.92176 7.5536608e-09 -1.6615293e-09 5.7522551e-09 1.8570257e-08 -342.92176 0 Loop time of 0.486237 on 1 procs for 925 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.917163739 -342.921763417 -342.921763417 Force two-norm initial, final = 1.09478 2.44333e-11 Force max component initial, final = 1.02292 2.30067e-11 Final line search alpha, max atom move = 1 2.30067e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3643 | 0.3643 | 0.3643 | 0.0 | 74.92 Neigh | 0.042562 | 0.042562 | 0.042562 | 0.0 | 8.75 Comm | 0.019684 | 0.019684 | 0.019684 | 0.0 | 4.05 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.08 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.20 Other | | 0.05834 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 886400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886400 -342.86024 -342.86024 189.22279 -135.12796 12.735891 690.06046 -342.86024 0 886500 -342.86333 -342.86333 5.7802478 3.8978035 7.5896612 5.8532786 -342.86333 0 886600 -342.86337 -342.86337 -0.89530232 -0.6489021 -0.45168093 -1.5853239 -342.86337 0 886700 -342.86337 -342.86337 -0.66337137 -0.51627385 -1.0227153 -0.451125 -342.86337 0 886800 -342.86337 -342.86337 0.011877351 -0.11680897 -0.01375623 0.16619725 -342.86337 0 886900 -342.86337 -342.86337 0.032399487 -0.048997954 -0.059284089 0.2054805 -342.86337 0 887000 -342.86337 -342.86337 0.016075334 0.01983964 0.0095724532 0.018813907 -342.86337 0 887100 -342.86337 -342.86337 -0.0030552498 -0.0050670501 -0.012569838 0.0084711387 -342.86337 0 887200 -342.86337 -342.86337 -7.2833444e-08 1.7354754e-05 -2.572802e-05 8.1547659e-06 -342.86337 0 887241 -342.86337 -342.86337 2.8026808e-06 -1.3052001e-06 -5.5657147e-06 1.5278957e-05 -342.86337 0 Loop time of 0.864853 on 1 procs for 841 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.860237162 -342.863374071 -342.863374071 Force two-norm initial, final = 0.899516 2.87645e-08 Force max component initial, final = 0.855245 1.89348e-08 Final line search alpha, max atom move = 1 1.89348e-08 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71393 | 0.71393 | 0.71393 | 0.0 | 82.55 Neigh | 0.04073 | 0.04073 | 0.04073 | 0.0 | 4.71 Comm | 0.022917 | 0.022917 | 0.022917 | 0.0 | 2.65 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.04 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.10 Other | | 0.08605 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887241 -342.82104 -342.82104 173.50667 -54.831019 20.909648 554.44139 -342.82104 0 887300 -342.82296 -342.82296 -1.5144323 11.016437 2.0949962 -17.65473 -342.82296 0 887400 -342.82303 -342.82303 7.8291196 25.423244 6.2433923 -8.1792777 -342.82303 0 887500 -342.82304 -342.82304 -0.0016340868 -1.1516524 2.1427861 -0.99603601 -342.82304 0 887600 -342.82304 -342.82304 0.03498763 0.033852756 0.098796001 -0.027685867 -342.82304 0 887700 -342.82304 -342.82304 -0.0011335588 0.013580277 -0.0050801349 -0.011900819 -342.82304 0 887800 -342.82304 -342.82304 0.00089572544 -0.0025331363 0.0026980521 0.0025222605 -342.82304 0 887900 -342.82304 -342.82304 -0.00015346807 -0.00014412166 -0.00010107847 -0.00021520408 -342.82304 0 888000 -342.82304 -342.82304 3.4784303e-06 3.2500503e-06 3.1641057e-06 4.0211351e-06 -342.82304 0 888100 -342.82304 -342.82304 -1.7587987e-08 -1.210095e-08 -2.4293917e-08 -1.6369094e-08 -342.82304 0 888122 -342.82304 -342.82304 -5.0872244e-08 -9.1862853e-08 1.3320714e-08 -7.4074592e-08 -342.82304 0 Loop time of 0.519852 on 1 procs for 881 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.821042574 -342.823036488 -342.823036488 Force two-norm initial, final = 0.713578 1.48183e-10 Force max component initial, final = 0.687313 1.13907e-10 Final line search alpha, max atom move = 1 1.13907e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38032 | 0.38032 | 0.38032 | 0.0 | 73.16 Neigh | 0.056173 | 0.056173 | 0.056173 | 0.0 | 10.81 Comm | 0.033798 | 0.033798 | 0.033798 | 0.0 | 6.50 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.06 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.15 Other | | 0.04849 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 138 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888122 -342.79623 -342.79623 144.5878 0.44100376 24.178866 409.14354 -342.79623 0 888200 -342.7973 -342.7973 -2.922324 -4.0921437 -2.8239961 -1.8508321 -342.7973 0 888300 -342.79733 -342.79733 -1.2711132 0.17544674 -4.1278632 0.13907696 -342.79733 0 888400 -342.79733 -342.79733 -0.13087884 -0.29167367 0.21807308 -0.31903591 -342.79733 0 888500 -342.79733 -342.79733 -0.051687569 -0.044318496 -0.093179835 -0.017564377 -342.79733 0 888600 -342.79733 -342.79733 -0.0036829385 -0.0036562963 -0.0011733791 -0.00621914 -342.79733 0 888700 -342.79733 -342.79733 -5.8285359e-05 -6.0258098e-05 -5.6744661e-05 -5.7853319e-05 -342.79733 0 888800 -342.79733 -342.79733 -1.1290964e-06 -8.4606448e-06 -5.3696734e-06 1.0443029e-05 -342.79733 0 888900 -342.79733 -342.79733 5.7059739e-09 1.816018e-08 4.2005548e-08 -4.3047806e-08 -342.79733 0 888932 -342.79733 -342.79733 1.0636555e-08 1.6533778e-08 -6.6752071e-09 2.2051093e-08 -342.79733 0 Loop time of 0.379851 on 1 procs for 810 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.796228502 -342.797332249 -342.797332249 Force two-norm initial, final = 0.525006 3.66453e-11 Force max component initial, final = 0.507293 2.73409e-11 Final line search alpha, max atom move = 1 2.73409e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29438 | 0.29438 | 0.29438 | 0.0 | 77.50 Neigh | 0.021609 | 0.021609 | 0.021609 | 0.0 | 5.69 Comm | 0.016271 | 0.016271 | 0.016271 | 0.0 | 4.28 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.08 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.20 Other | | 0.04652 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888932 -342.78339 -342.78339 89.74589 15.821217 17.502794 235.91366 -342.78339 0 889000 -342.78381 -342.78381 -14.785705 -14.409871 -19.499844 -10.447401 -342.78381 0 889100 -342.78382 -342.78382 -0.94647787 0.097046403 -1.7263387 -1.2101413 -342.78382 0 889200 -342.78382 -342.78382 -1.0980852 1.4966939 -3.4518552 -1.3390942 -342.78382 0 889300 -342.78382 -342.78382 -0.011958197 0.0041353075 -0.053537702 0.013527803 -342.78382 0 889400 -342.78382 -342.78382 0.0011323747 0.0015110374 0.0010288256 0.00085726123 -342.78382 0 889500 -342.78382 -342.78382 -3.9417714e-06 9.6360665e-06 -4.5182984e-06 -1.6943082e-05 -342.78382 0 889600 -342.78382 -342.78382 -3.3378128e-07 -4.3075465e-07 -2.2260214e-07 -3.4798704e-07 -342.78382 0 889627 -342.78382 -342.78382 -4.5770968e-08 -3.6713653e-08 -3.7039581e-08 -6.355967e-08 -342.78382 0 Loop time of 0.310832 on 1 procs for 695 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 = -342.783393688 -342.783821838 -342.783821838 Force two-norm initial, final = 0.305138 1.78195e-10 Force max component initial, final = 0.292553 7.88201e-11 Final line search alpha, max atom move = 1 7.88201e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24283 | 0.24283 | 0.24283 | 0.0 | 78.12 Neigh | 0.014406 | 0.014406 | 0.014406 | 0.0 | 4.63 Comm | 0.013016 | 0.013016 | 0.013016 | 0.0 | 4.19 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.11 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.20 Other | | 0.03963 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 889627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889627 -342.7814 -342.7814 16.017023 3.1977298 3.183401 41.669937 -342.7814 0 889700 -342.78148 -342.78148 -3.5204596 -2.2604197 -10.16609 1.8651308 -342.78148 0 889800 -342.78149 -342.78149 0.64532824 0.36873583 0.89050459 0.6767443 -342.78149 0 889900 -342.78149 -342.78149 0.020713858 0.051535627 0.029511769 -0.01890582 -342.78149 0 890000 -342.78149 -342.78149 -0.0013292983 -0.0024215939 -0.0039016056 0.0023353046 -342.78149 0 890100 -342.78149 -342.78149 0.00029240976 0.00053921326 0.00010498713 0.00023302889 -342.78149 0 890200 -342.78149 -342.78149 6.6501776e-08 -6.1560925e-07 1.4647287e-06 -6.4961414e-07 -342.78149 0 890243 -342.78149 -342.78149 3.0468856e-08 3.6836995e-08 5.0919317e-08 3.6502572e-09 -342.78149 0 Loop time of 0.466944 on 1 procs for 616 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.781399058 -342.781486181 -342.781486181 Force two-norm initial, final = 0.0634883 1.74717e-10 Force max component initial, final = 0.0516792 6.31514e-11 Final line search alpha, max atom move = 1 6.31514e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40307 | 0.40307 | 0.40307 | 0.0 | 86.32 Neigh | 0.009172 | 0.009172 | 0.009172 | 0.0 | 1.96 Comm | 0.012987 | 0.012987 | 0.012987 | 0.0 | 2.78 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.05 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.13 Other | | 0.04087 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 890243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890243 -342.79 -342.79 -58.670352 -12.752118 -12.005218 -151.25372 -342.79 0 890300 -342.79021 -342.79021 -3.4460156 -11.754369 -0.21522417 1.6315465 -342.79021 0 890400 -342.79022 -342.79022 3.4311587 0.69871248 5.5837623 4.0110014 -342.79022 0 890500 -342.79022 -342.79022 -0.10980761 -0.055101407 -0.058079349 -0.21624209 -342.79022 0 890600 -342.79022 -342.79022 -0.2715255 -0.20963026 -0.84970335 0.2447571 -342.79022 0 890700 -342.79022 -342.79022 -0.064448243 -0.090880067 -0.10222475 -0.00023991524 -342.79022 0 890800 -342.79022 -342.79022 -0.060923059 -0.13227963 0.0080095235 -0.058499072 -342.79022 0 890900 -342.79022 -342.79022 -0.027094534 -0.042665262 0.043420922 -0.082039261 -342.79022 0 891000 -342.79022 -342.79022 -0.019973826 -0.024868083 -0.028558347 -0.0064950494 -342.79022 0 891080 -342.79022 -342.79022 0.00042744536 0.00036272077 0.00022295864 0.00069665666 -342.79022 0 Loop time of 0.387401 on 1 procs for 837 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.78999722 -342.790222968 -342.790222968 Force two-norm initial, final = 0.197518 1.01933e-06 Force max component initial, final = 0.187589 8.64005e-07 Final line search alpha, max atom move = 1 8.64005e-07 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30459 | 0.30459 | 0.30459 | 0.0 | 78.62 Neigh | 0.017805 | 0.017805 | 0.017805 | 0.0 | 4.60 Comm | 0.0158 | 0.0158 | 0.0158 | 0.0 | 4.08 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.09 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.21 Other | | 0.04804 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891080 -342.8098 -342.8098 -118.49466 -10.301314 -21.81137 -323.3713 -342.8098 0 891100 -342.81044 -342.81044 4.3598852 46.538298 -54.380879 20.922237 -342.81044 0 891200 -342.81055 -342.81055 -22.177966 -11.324914 -32.569676 -22.639308 -342.81055 0 891300 -342.81055 -342.81055 0.030681708 -0.2706423 -0.077978309 0.44066573 -342.81055 0 891400 -342.81055 -342.81055 -0.29386373 -0.17858092 -0.50717773 -0.19583252 -342.81055 0 891500 -342.81055 -342.81055 -0.00030137462 0.0021868265 0.0019072272 -0.0049981775 -342.81055 0 891600 -342.81055 -342.81055 7.7374544e-07 5.1208925e-06 8.4206956e-06 -1.1220352e-05 -342.81055 0 891700 -342.81055 -342.81055 6.7963412e-09 5.5092386e-08 -3.4233938e-08 -4.6942413e-10 -342.81055 0 891732 -342.81055 -342.81055 1.0489281e-08 2.5765867e-08 1.3828857e-08 -8.1268808e-09 -342.81055 0 Loop time of 0.31859 on 1 procs for 652 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 = -342.809795018 -342.810550402 -342.810550402 Force two-norm initial, final = 0.415569 4.82148e-11 Force max component initial, final = 0.401027 3.1949e-11 Final line search alpha, max atom move = 1 3.1949e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2471 | 0.2471 | 0.2471 | 0.0 | 77.56 Neigh | 0.01847 | 0.01847 | 0.01847 | 0.0 | 5.80 Comm | 0.013385 | 0.013385 | 0.013385 | 0.0 | 4.20 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.09 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.21 Other | | 0.03867 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 76 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 : 891732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891732 -342.84281 -342.84281 -150.45864 31.000025 -21.463718 -460.91222 -342.84281 0 891800 -342.84428 -342.84428 -2.4925098 5.7051764 8.0538217 -21.236528 -342.84428 0 891900 -342.84431 -342.84431 -1.575507 1.571751 -8.7688974 2.4706254 -342.84431 0 892000 -342.84431 -342.84431 -0.74324863 0.23238887 -1.013035 -1.4490997 -342.84431 0 892100 -342.84431 -342.84431 0.02956928 0.11665719 -0.027571627 -0.00037771973 -342.84431 0 892200 -342.84431 -342.84431 0.0020080695 0.0022264218 0.0011753421 0.0026224446 -342.84431 0 892300 -342.84431 -342.84431 0.00022144066 0.00013346315 0.00035711962 0.00017373921 -342.84431 0 892328 -342.84431 -342.84431 0.0013585117 0.00076924954 0.0020514505 0.0012548352 -342.84431 0 Loop time of 0.289447 on 1 procs for 596 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.842809077 -342.844313219 -342.844313219 Force two-norm initial, final = 0.59172 3.14448e-06 Force max component initial, final = 0.571521 2.54336e-06 Final line search alpha, max atom move = 1 2.54336e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22117 | 0.22117 | 0.22117 | 0.0 | 76.41 Neigh | 0.021285 | 0.021285 | 0.021285 | 0.0 | 7.35 Comm | 0.012218 | 0.012218 | 0.012218 | 0.0 | 4.22 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.11 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.18 Other | | 0.03392 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 81 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892328 -342.89221 -342.89221 -161.32114 105.2774 -13.80171 -575.43912 -342.89221 0 892400 -342.89455 -342.89455 -108.04244 -72.65711 -167.33019 -84.140027 -342.89455 0 892500 -342.89464 -342.89464 -1.0470078 -1.027878 -1.6886443 -0.42450103 -342.89464 0 892600 -342.89464 -342.89464 0.32297452 0.62510136 0.07981716 0.26400505 -342.89464 0 892700 -342.89464 -342.89464 -0.008394674 -0.011822266 -0.00079399676 -0.012567759 -342.89464 0 892800 -342.89464 -342.89464 -0.00024048481 -0.0037121194 0.0034546075 -0.00046394249 -342.89464 0 892900 -342.89464 -342.89464 -1.5264257e-05 -2.1698167e-05 -1.2339871e-05 -1.1754733e-05 -342.89464 0 892976 -342.89464 -342.89464 -9.9308183e-08 1.539545e-07 -2.9072347e-07 -1.6115557e-07 -342.89464 0 Loop time of 0.443034 on 1 procs for 648 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.89221294 -342.894638245 -342.894638245 Force two-norm initial, final = 0.748064 4.74391e-10 Force max component initial, final = 0.713404 3.60366e-10 Final line search alpha, max atom move = 1 3.60366e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34459 | 0.34459 | 0.34459 | 0.0 | 77.78 Neigh | 0.018391 | 0.018391 | 0.018391 | 0.0 | 4.15 Comm | 0.012836 | 0.012836 | 0.012836 | 0.0 | 2.90 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.06 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.15 Other | | 0.0663 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 892976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892976 -342.96147 -342.96147 -166.07296 192.94088 -4.5388428 -686.62092 -342.96147 0 893000 -342.96469 -342.96469 42.934535 141.04455 -9.2986131 -2.9423289 -342.96469 0 893100 -342.96505 -342.96505 15.852521 24.169484 12.619874 10.768206 -342.96505 0 893200 -342.96509 -342.96509 1.6159826 3.2093314 0.49862195 1.1399944 -342.96509 0 893300 -342.96509 -342.96509 0.13611676 1.7513521 -0.99469577 -0.3483061 -342.96509 0 893400 -342.96509 -342.96509 -0.095248107 0.093247786 -0.17986876 -0.19912334 -342.96509 0 893500 -342.96509 -342.96509 -0.0023255223 -0.0037595951 -0.011418893 0.0082019211 -342.96509 0 893600 -342.96509 -342.96509 0.0061799655 0.0047538871 0.0068268136 0.0069591957 -342.96509 0 893646 -342.96509 -342.96509 -4.7260926e-07 6.8733065e-05 0.00013469756 -0.00020484845 -342.96509 0 Loop time of 0.593501 on 1 procs for 670 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.961474085 -342.965089497 -342.965089497 Force two-norm initial, final = 0.910846 5.46345e-07 Force max component initial, final = 0.851063 2.53937e-07 Final line search alpha, max atom move = 1 2.53937e-07 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43093 | 0.43093 | 0.43093 | 0.0 | 72.61 Neigh | 0.085531 | 0.085531 | 0.085531 | 0.0 | 14.41 Comm | 0.016032 | 0.016032 | 0.016032 | 0.0 | 2.70 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.05 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.11 Other | | 0.06004 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 893646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893646 -343.05412 -343.05412 -159.66269 296.67124 9.0102843 -784.6696 -343.05412 0 893700 -343.05882 -343.05882 26.403104 -12.165654 47.400487 43.974478 -343.05882 0 893800 -343.059 -343.059 -0.89877524 1.7307556 -2.1793053 -2.247776 -343.059 0 893900 -343.059 -343.059 0.23096425 -0.054165951 -0.62573618 1.3727949 -343.059 0 894000 -343.059 -343.059 -0.25143535 0.29511951 -0.52556028 -0.52386528 -343.059 0 894100 -343.059 -343.059 0.0073829752 -0.0029967025 0.019659689 0.0054859395 -343.059 0 894200 -343.059 -343.059 -0.00018022387 0.00040805862 -0.0017754567 0.00082672645 -343.059 0 894300 -343.059 -343.059 -1.0594302e-05 -6.1464057e-06 -3.7660769e-05 1.2024269e-05 -343.059 0 894304 -343.059 -343.059 -2.9706408e-06 -1.7699443e-05 4.0264796e-05 -3.1477276e-05 -343.059 0 Loop time of 0.442217 on 1 procs for 658 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.054124131 -343.059002621 -343.059002621 Force two-norm initial, final = 1.06992 9.10268e-08 Force max component initial, final = 0.972365 4.98888e-08 Final line search alpha, max atom move = 1 4.98888e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33774 | 0.33774 | 0.33774 | 0.0 | 76.37 Neigh | 0.03113 | 0.03113 | 0.03113 | 0.0 | 7.04 Comm | 0.031443 | 0.031443 | 0.031443 | 0.0 | 7.11 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.07 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.14 Other | | 0.04097 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 894304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894304 -343.17144 -343.17144 -106.7492 450.1312 41.342181 -811.72099 -343.17144 0 894400 -343.17667 -343.17667 -0.29669651 22.03107 -9.1615346 -13.759625 -343.17667 0 894500 -343.17677 -343.17677 -3.6113065 -3.3198808 -1.2268523 -6.2871865 -343.17677 0 894600 -343.17677 -343.17677 1.7417415 1.4639087 2.7486276 1.0126882 -343.17677 0 894700 -343.17677 -343.17677 -0.072092931 -0.13084861 -0.04618245 -0.039247733 -343.17677 0 894800 -343.17677 -343.17677 -0.055270068 -0.012771817 -0.12710593 -0.025932454 -343.17677 0 894900 -343.17677 -343.17677 -0.0060836662 -0.003818672 -0.0081499708 -0.0062823557 -343.17677 0 895000 -343.17677 -343.17677 -9.4909675e-05 0.00012662043 0.00010245017 -0.00051379962 -343.17677 0 895085 -343.17677 -343.17677 1.7647723e-06 1.5851967e-06 1.7386597e-06 1.9704605e-06 -343.17677 0 Loop time of 0.409633 on 1 procs for 781 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.171442233 -343.1767677 -343.1767677 Force two-norm initial, final = 1.1809 4.10811e-09 Force max component initial, final = 1.00564 2.44195e-09 Final line search alpha, max atom move = 1 2.44195e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32129 | 0.32129 | 0.32129 | 0.0 | 78.43 Neigh | 0.023886 | 0.023886 | 0.023886 | 0.0 | 5.83 Comm | 0.01632 | 0.01632 | 0.01632 | 0.0 | 3.98 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.07 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.19 Other | | 0.04708 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8523 ave 8523 max 8523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8523 Ave neighs/atom = 73.4741 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 : 895085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895085 -343.30839 -343.30839 18.014967 697.27691 91.357145 -734.58916 -343.30839 0 895100 -343.31247 -343.31247 41.152907 8.6447997 11.099067 103.71485 -343.31247 0 895200 -343.31298 -343.31298 -4.2413304 -5.8308641 -1.7498793 -5.1432478 -343.31298 0 895300 -343.31301 -343.31301 -0.13726268 0.0098260472 -0.007489469 -0.41412461 -343.31301 0 895400 -343.31301 -343.31301 -0.62277524 -0.71713541 -1.0073088 -0.14388151 -343.31301 0 895500 -343.31301 -343.31301 0.13857104 0.052608721 0.20583474 0.15726967 -343.31301 0 895600 -343.31301 -343.31301 -0.037563015 -0.0130735 0.062181801 -0.16179734 -343.31301 0 895700 -343.31301 -343.31301 -0.011675599 -0.0097247848 -0.0072980415 -0.018003972 -343.31301 0 895800 -343.31301 -343.31301 4.3026817e-05 0.00037658715 0.00011589431 -0.00036340101 -343.31301 0 895891 -343.31301 -343.31301 1.4397335e-05 0.00053800114 -0.00033413119 -0.00016067795 -343.31301 0 Loop time of 0.429078 on 1 procs for 806 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.308385033 -343.313010531 -343.313010531 Force two-norm initial, final = 1.28266 8.21362e-07 Force max component initial, final = 0.90992 6.65943e-07 Final line search alpha, max atom move = 1 6.65943e-07 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33001 | 0.33001 | 0.33001 | 0.0 | 76.91 Neigh | 0.03194 | 0.03194 | 0.03194 | 0.0 | 7.44 Comm | 0.01783 | 0.01783 | 0.01783 | 0.0 | 4.16 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.08 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.18 Other | | 0.0482 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895891 -343.4549 -343.4549 179.47069 988.99047 141.28801 -591.86641 -343.4549 0 895900 -343.45762 -343.45762 82.264243 292.73688 -4.5271496 -41.417 -343.45762 0 896000 -343.45841 -343.45841 -6.3247529 -3.5547627 -5.976007 -9.4434889 -343.45841 0 896100 -343.45842 -343.45842 -0.64425964 -0.33346811 -1.5249276 -0.074383162 -343.45842 0 896200 -343.45843 -343.45843 0.17727851 -0.28342106 0.95126025 -0.13600365 -343.45843 0 896300 -343.45843 -343.45843 -0.43976004 0.03606258 -1.0077723 -0.34757034 -343.45843 0 896400 -343.45843 -343.45843 -0.084423966 -0.12546775 -0.12363731 -0.0041668398 -343.45843 0 896500 -343.45843 -343.45843 -0.13800975 -0.079191647 -0.22429303 -0.11054457 -343.45843 0 896600 -343.45843 -343.45843 0.014872612 0.004399198 -0.0053435369 0.045562174 -343.45843 0 896700 -343.45843 -343.45843 -0.0046218499 -0.003998865 -0.0077837306 -0.0020829541 -343.45843 0 896800 -343.45843 -343.45843 -0.0011921581 0.006622105 -0.009576597 -0.00062198228 -343.45843 0 896900 -343.45843 -343.45843 -0.00037108389 -0.0003397772 -0.00040507838 -0.0003683961 -343.45843 0 897000 -343.45843 -343.45843 8.4702827e-07 4.1330743e-05 -3.3352727e-05 -5.4369306e-06 -343.45843 0 897100 -343.45843 -343.45843 -1.3087788e-08 -4.8043559e-08 -2.0161202e-09 1.0796316e-08 -343.45843 0 897200 -343.45843 -343.45843 -8.0626531e-09 -1.0856266e-08 -7.9573404e-09 -5.3743526e-09 -343.45843 0 897270 -343.45843 -343.45843 -5.4946481e-09 -7.5566265e-09 -6.0149212e-09 -2.9123964e-09 -343.45843 0 Loop time of 1.47771 on 1 procs for 1379 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.454899319 -343.458425685 -343.458425685 Force two-norm initial, final = 1.4518 1.73572e-11 Force max component initial, final = 1.225 9.35244e-12 Final line search alpha, max atom move = 1 9.35244e-12 Iterations, force evaluations = 1379 2758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2011 | 1.2011 | 1.2011 | 0.0 | 81.28 Neigh | 0.025433 | 0.025433 | 0.025433 | 0.0 | 1.72 Comm | 0.062592 | 0.062592 | 0.062592 | 0.0 | 4.24 Output | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.04 Modify | 0.0016251 | 0.0016251 | 0.0016251 | 0.0 | 0.11 Other | | 0.1863 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 897270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897270 -343.59892 -343.59892 175.57757 935.21454 148.68939 -557.17121 -343.59892 0 897300 -343.60196 -343.60196 -58.149886 -132.60471 -31.210639 -10.634313 -343.60196 0 897400 -343.60218 -343.60218 -0.49466052 -2.3071788 -0.065770349 0.88896761 -343.60218 0 897500 -343.60218 -343.60218 -1.6711434 -2.6454238 -2.1202597 -0.24774655 -343.60218 0 897600 -343.60218 -343.60218 0.12147786 0.099382661 0.12886132 0.1361896 -343.60218 0 897700 -343.60218 -343.60218 3.1361852e-05 -0.0025782956 0.0022827669 0.00038961425 -343.60218 0 897800 -343.60218 -343.60218 8.896172e-05 7.9477464e-05 -1.7385106e-06 0.00018914621 -343.60218 0 897900 -343.60218 -343.60218 7.4063457e-07 -6.4784606e-08 1.6672229e-06 6.1946545e-07 -343.60218 0 897902 -343.60218 -343.60218 9.1922478e-07 5.8824346e-06 -3.9553724e-06 8.3061216e-07 -343.60218 0 Loop time of 0.746117 on 1 procs for 632 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.598918453 -343.60218324 -343.60218324 Force two-norm initial, final = 1.37383 9.34061e-09 Force max component initial, final = 1.15856 7.28163e-09 Final line search alpha, max atom move = 1 7.28163e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56695 | 0.56695 | 0.56695 | 0.0 | 75.99 Neigh | 0.044639 | 0.044639 | 0.044639 | 0.0 | 5.98 Comm | 0.017164 | 0.017164 | 0.017164 | 0.0 | 2.30 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.04 Modify | 0.0050728 | 0.0050728 | 0.0050728 | 0.0 | 0.68 Other | | 0.112 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897902 -343.72932 -343.72932 -195.18172 130.42546 94.238846 -810.20947 -343.72932 0 898000 -343.73578 -343.73578 -9.2616208 -7.017011 -19.030899 -1.7369523 -343.73578 0 898100 -343.73586 -343.73586 0.65005993 0.59776222 0.67906769 0.67334989 -343.73586 0 898200 -343.73587 -343.73587 0.49236158 1.2682239 0.80088611 -0.59202527 -343.73587 0 898300 -343.73587 -343.73587 0.27737224 0.35257774 0.26107912 0.21845985 -343.73587 0 898400 -343.73587 -343.73587 0.052014204 0.16211544 -0.062101048 0.056028217 -343.73587 0 898500 -343.73587 -343.73587 -0.066877378 -0.019565277 -0.08084345 -0.10022341 -343.73587 0 898600 -343.73587 -343.73587 -0.0020386822 0.0075535211 -0.0060008721 -0.0076686957 -343.73587 0 898700 -343.73587 -343.73587 4.833193e-07 -2.1622022e-06 2.7053402e-06 9.068199e-07 -343.73587 0 898768 -343.73587 -343.73587 6.5566226e-09 -1.9748704e-07 2.8096347e-07 -6.3806567e-08 -343.73587 0 Loop time of 0.950465 on 1 procs for 866 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.729318183 -343.735869952 -343.735869952 Force two-norm initial, final = 1.06378 4.36781e-10 Force max component initial, final = 1.00386 3.4805e-10 Final line search alpha, max atom move = 1 3.4805e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68372 | 0.68372 | 0.68372 | 0.0 | 71.94 Neigh | 0.063928 | 0.063928 | 0.063928 | 0.0 | 6.73 Comm | 0.04171 | 0.04171 | 0.04171 | 0.0 | 4.39 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.03 Modify | 0.031406 | 0.031406 | 0.031406 | 0.0 | 3.30 Other | | 0.1294 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 105 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898768 -343.8453 -343.8453 -617.84649 -807.003 46.955652 -1093.4921 -343.8453 0 898800 -343.85559 -343.85559 -33.321713 153.06987 -183.94186 -69.093147 -343.85559 0 898900 -343.85648 -343.85648 2.4557638 14.663685 19.923908 -27.220301 -343.85648 0 899000 -343.85654 -343.85654 -0.32510569 -0.34754059 0.93217896 -1.5599554 -343.85654 0 899100 -343.85654 -343.85654 -1.5081709 -4.4660496 1.3692951 -1.4277581 -343.85654 0 899200 -343.85654 -343.85654 0.0085268497 0.0078306895 0.01315277 0.0045970899 -343.85654 0 899300 -343.85654 -343.85654 0.014589651 0.015666645 -0.00625939 0.034361697 -343.85654 0 899400 -343.85654 -343.85654 0.0071418399 0.00020295607 0.012261054 0.0089615099 -343.85654 0 899500 -343.85654 -343.85654 0.0014033361 0.005598944 -0.0024054258 0.0010164899 -343.85654 0 899600 -343.85654 -343.85654 2.7711916e-09 -2.6431229e-09 1.1629669e-08 -6.7297092e-10 -343.85654 0 899700 -343.85654 -343.85654 4.0096579e-10 5.7346519e-09 -2.355656e-09 -2.1760985e-09 -343.85654 0 899722 -343.85654 -343.85654 1.111508e-09 1.502757e-09 2.5768525e-09 -7.4508535e-10 -343.85654 0 Loop time of 1.00794 on 1 procs for 954 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.845295459 -343.856541326 -343.856541326 Force two-norm initial, final = 1.72721 4.04846e-12 Force max component initial, final = 1.35464 3.18944e-12 Final line search alpha, max atom move = 1 3.18944e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69723 | 0.69723 | 0.69723 | 0.0 | 69.17 Neigh | 0.098211 | 0.098211 | 0.098211 | 0.0 | 9.74 Comm | 0.060905 | 0.060905 | 0.060905 | 0.0 | 6.04 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.04 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.11 Other | | 0.1501 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 131 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 : 899722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899722 -343.94876 -343.94876 -704.7454 -1095.8118 64.108762 -1082.5331 -343.94876 0 899800 -343.96021 -343.96021 -3.742548 -5.4732041 -2.4059357 -3.3485042 -343.96021 0 899900 -343.96033 -343.96033 -1.7430346 -5.5645231 0.77865582 -0.44323643 -343.96033 0 900000 -343.96034 -343.96034 -0.89563246 -0.29075788 -1.4929264 -0.90321314 -343.96034 0 900100 -343.96034 -343.96034 -0.071893128 -0.13406199 -0.0291882 -0.052429192 -343.96034 0 900200 -343.96034 -343.96034 -0.16486026 -0.21377717 -0.11607677 -0.16472686 -343.96034 0 900300 -343.96034 -343.96034 -0.020442105 -0.028137843 -0.066320679 0.033132207 -343.96034 0 900400 -343.96034 -343.96034 -0.021109047 -0.033711176 -0.040575488 0.010959523 -343.96034 0 900500 -343.96034 -343.96034 0.00083347441 0.00024734188 0.0017127841 0.00054029728 -343.96034 0 900600 -343.96034 -343.96034 4.2446138e-05 4.1799959e-05 4.90752e-05 3.6463254e-05 -343.96034 0 900700 -343.96034 -343.96034 9.2626358e-09 2.8243749e-08 3.4883053e-08 -3.5338896e-08 -343.96034 0 900800 -343.96034 -343.96034 -8.6939744e-10 -2.8089169e-10 -1.3641621e-09 -9.6313852e-10 -343.96034 0 900841 -343.96034 -343.96034 2.0450827e-09 3.6381757e-09 2.5514199e-09 -5.4347569e-11 -343.96034 0 Loop time of 0.593336 on 1 procs for 1119 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.948759768 -343.960337814 -343.960337814 Force two-norm initial, final = 1.94708 5.86566e-12 Force max component initial, final = 1.3568 4.50493e-12 Final line search alpha, max atom move = 1 4.50493e-12 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41662 | 0.41662 | 0.41662 | 0.0 | 70.22 Neigh | 0.055072 | 0.055072 | 0.055072 | 0.0 | 9.28 Comm | 0.048108 | 0.048108 | 0.048108 | 0.0 | 8.11 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.07 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.16 Other | | 0.07218 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900841 -344.02986 -344.02986 -556.09534 -934.15002 115.52823 -849.66425 -344.02986 0 900900 -344.03738 -344.03738 0.72432822 9.5089639 -4.0363747 -3.2996045 -344.03738 0 901000 -344.0376 -344.0376 1.0357741 -1.8509604 1.2332671 3.7250157 -344.0376 0 901100 -344.03762 -344.03762 0.94461651 -0.020553343 1.4543541 1.4000487 -344.03762 0 901200 -344.03763 -344.03763 0.49526052 0.98227157 0.35983736 0.14367264 -344.03763 0 901300 -344.03763 -344.03763 0.30032824 1.0774927 0.38434819 -0.56085613 -344.03763 0 901400 -344.03763 -344.03763 0.066112543 -0.01475154 0.16938596 0.043703211 -344.03763 0 901500 -344.03763 -344.03763 0.019007106 0.021932635 0.0080546867 0.027033997 -344.03763 0 901533 -344.03763 -344.03763 -0.047737084 -0.043960823 -0.066227709 -0.033022718 -344.03763 0 Loop time of 0.62895 on 1 procs for 692 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.02986092 -344.03762824 -344.03762824 Force two-norm initial, final = 1.59934 0.000108132 Force max component initial, final = 1.15595 8.18728e-05 Final line search alpha, max atom move = 1 8.18728e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45635 | 0.45635 | 0.45635 | 0.0 | 72.56 Neigh | 0.07198 | 0.07198 | 0.07198 | 0.0 | 11.44 Comm | 0.014689 | 0.014689 | 0.014689 | 0.0 | 2.34 Output | 0.0061002 | 0.0061002 | 0.0061002 | 0.0 | 0.97 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.10 Other | | 0.07923 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 180 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 : 901533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901533 -344.07932 -344.07932 -364.04679 -702.46969 163.49332 -553.16399 -344.07932 0 901600 -344.08306 -344.08306 -81.359442 -38.382847 -110.24121 -95.454269 -344.08306 0 901700 -344.08323 -344.08323 1.1729318 1.72691 4.2859752 -2.4940899 -344.08323 0 901800 -344.08324 -344.08324 4.3639051 7.0340104 5.77278 0.28492491 -344.08324 0 901900 -344.08324 -344.08324 0.00080490366 0.016561142 -0.015463829 0.0013173973 -344.08324 0 902000 -344.08324 -344.08324 0.00090784432 0.0077384206 0.0031500835 -0.0081649711 -344.08324 0 902100 -344.08324 -344.08324 0.0022093818 -0.00014251425 0.0037127815 0.0030578783 -344.08324 0 902200 -344.08324 -344.08324 0.00035015377 -2.4103504e-05 -7.0118111e-05 0.0011446829 -344.08324 0 902300 -344.08324 -344.08324 3.1924836e-06 -2.0625271e-05 -1.8482557e-05 4.8685278e-05 -344.08324 0 902325 -344.08324 -344.08324 -3.9555993e-09 -9.2620307e-08 1.7601828e-08 6.3151681e-08 -344.08324 0 Loop time of 0.386347 on 1 procs for 792 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 = -344.079319821 -344.083237756 -344.083237756 Force two-norm initial, final = 1.14401 9.95627e-10 Force max component initial, final = 0.868861 2.17569e-10 Final line search alpha, max atom move = 1 2.17569e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29206 | 0.29206 | 0.29206 | 0.0 | 75.59 Neigh | 0.028726 | 0.028726 | 0.028726 | 0.0 | 7.44 Comm | 0.016787 | 0.016787 | 0.016787 | 0.0 | 4.35 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.05 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.19 Other | | 0.04785 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 110 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902325 -344.09731 -344.09731 -132.64086 -420.66799 218.35729 -195.61187 -344.09731 0 902400 -344.09845 -344.09845 -10.276319 -15.269924 -2.2766281 -13.282404 -344.09845 0 902500 -344.09849 -344.09849 1.1275231 -1.2118039 5.6492618 -1.0548887 -344.09849 0 902600 -344.0985 -344.0985 2.6170765 3.4129948 1.9425959 2.4956387 -344.0985 0 902700 -344.0985 -344.0985 -0.19274956 -0.38547883 -0.12596002 -0.066809831 -344.0985 0 902800 -344.0985 -344.0985 -0.045511278 -0.089933514 -0.15584312 0.1092428 -344.0985 0 902900 -344.0985 -344.0985 -0.15540217 -0.22194965 0.040557155 -0.28481403 -344.0985 0 903000 -344.0985 -344.0985 -0.047887666 -0.098441894 -0.0096352538 -0.035585851 -344.0985 0 903100 -344.0985 -344.0985 -0.00014622837 -0.0021600164 0.00060793089 0.0011134004 -344.0985 0 903142 -344.0985 -344.0985 0.00010142349 -0.001016762 -0.00041920786 0.0017402404 -344.0985 0 Loop time of 0.547791 on 1 procs for 817 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.097311686 -344.098502098 -344.098502098 Force two-norm initial, final = 0.64319 2.57183e-06 Force max component initial, final = 0.520148 2.15173e-06 Final line search alpha, max atom move = 1 2.15173e-06 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39969 | 0.39969 | 0.39969 | 0.0 | 72.96 Neigh | 0.019682 | 0.019682 | 0.019682 | 0.0 | 3.59 Comm | 0.039129 | 0.039129 | 0.039129 | 0.0 | 7.14 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.04 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.13 Other | | 0.08833 | | | 16.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 903142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903142 -344.0883 -344.0883 74.794353 -213.05481 311.27074 126.16714 -344.0883 0 903200 -344.08873 -344.08873 4.100172 3.4482814 1.3305157 7.521719 -344.08873 0 903300 -344.08874 -344.08874 -0.50880464 0.58885484 -0.82259064 -1.2926781 -344.08874 0 903400 -344.08874 -344.08874 0.071835124 -0.53107293 0.3604993 0.38607899 -344.08874 0 903500 -344.08874 -344.08874 0.018369276 0.61818223 -0.58546002 0.022385622 -344.08874 0 903600 -344.08874 -344.08874 -0.012697947 0.017345421 0.0023347787 -0.05777404 -344.08874 0 903700 -344.08874 -344.08874 -0.0095495896 -0.0086089916 0.017172428 -0.037212205 -344.08874 0 903800 -344.08874 -344.08874 -0.037059102 -0.062014326 -0.032161003 -0.017001978 -344.08874 0 903802 -344.08874 -344.08874 -0.0091304467 -0.0048502445 0.005832999 -0.028374095 -344.08874 0 Loop time of 0.322525 on 1 procs for 660 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.088299212 -344.08874281 -344.08874281 Force two-norm initial, final = 0.496063 4.01054e-05 Force max component initial, final = 0.384837 3.50803e-05 Final line search alpha, max atom move = 1 3.50803e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24389 | 0.24389 | 0.24389 | 0.0 | 75.62 Neigh | 0.027856 | 0.027856 | 0.027856 | 0.0 | 8.64 Comm | 0.012064 | 0.012064 | 0.012064 | 0.0 | 3.74 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.07 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.18 Other | | 0.03791 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 903802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903802 -344.05735 -344.05735 218.32856 -123.91439 433.26127 345.63881 -344.05735 0 903900 -344.05843 -344.05843 -0.16305402 -1.1967548 -0.052371578 0.75996434 -344.05843 0 904000 -344.05844 -344.05844 1.8757766 6.046102 6.8320731 -7.2508453 -344.05844 0 904100 -344.05844 -344.05844 0.061967432 0.038623827 0.18046534 -0.033186865 -344.05844 0 904200 -344.05844 -344.05844 0.0024490347 0.00015833177 0.0055727921 0.0016159803 -344.05844 0 904300 -344.05844 -344.05844 0.00018558886 -3.4364327e-05 0.00054124694 4.9883956e-05 -344.05844 0 904400 -344.05844 -344.05844 3.6446825e-06 3.3215156e-06 2.9408968e-06 4.6716349e-06 -344.05844 0 904417 -344.05844 -344.05844 -3.230856e-06 -8.2648482e-07 -2.5662707e-06 -6.2998123e-06 -344.05844 0 Loop time of 0.483571 on 1 procs for 615 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.057348744 -344.058441415 -344.058441415 Force two-norm initial, final = 0.711874 8.83645e-09 Force max component initial, final = 0.535693 7.78949e-09 Final line search alpha, max atom move = 1 7.78949e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39258 | 0.39258 | 0.39258 | 0.0 | 81.18 Neigh | 0.018479 | 0.018479 | 0.018479 | 0.0 | 3.82 Comm | 0.011239 | 0.011239 | 0.011239 | 0.0 | 2.32 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.11 Other | | 0.06063 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904417 -344.00867 -344.00867 323.44916 -63.409523 541.15245 492.60454 -344.00867 0 904500 -344.01051 -344.01051 7.2543165 13.94883 -5.3762793 13.190399 -344.01051 0 904600 -344.01054 -344.01054 1.3780412 1.4389414 1.319432 1.3757503 -344.01054 0 904700 -344.01054 -344.01054 0.095987866 0.47595489 -0.83906256 0.65107127 -344.01054 0 904800 -344.01054 -344.01054 0.086292808 0.0035506408 0.052040429 0.20328735 -344.01054 0 904900 -344.01054 -344.01054 0.0015641599 -6.1591988e-05 0.0031398314 0.0016142403 -344.01054 0 905000 -344.01054 -344.01054 0.00010326789 2.1104882e-05 2.959096e-05 0.00025910781 -344.01054 0 905030 -344.01054 -344.01054 4.340111e-06 1.985193e-05 -1.5273378e-05 8.4417807e-06 -344.01054 0 Loop time of 0.301179 on 1 procs for 613 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.008668746 -344.010540105 -344.010540105 Force two-norm initial, final = 0.922233 5.03457e-08 Force max component initial, final = 0.669209 2.45633e-08 Final line search alpha, max atom move = 1 2.45633e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2332 | 0.2332 | 0.2332 | 0.0 | 77.43 Neigh | 0.022918 | 0.022918 | 0.022918 | 0.0 | 7.61 Comm | 0.011433 | 0.011433 | 0.011433 | 0.0 | 3.80 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.05 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.18 Other | | 0.03295 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 905030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905030 -343.94688 -343.94688 403.86635 5.8840191 625.22372 580.49131 -343.94688 0 905100 -343.94933 -343.94933 -33.620961 -18.907543 -30.696631 -51.258709 -343.94933 0 905200 -343.94935 -343.94935 0.927787 0.95071894 3.5958168 -1.7631748 -343.94935 0 905300 -343.94936 -343.94936 0.29772771 0.20876585 0.36778885 0.31662844 -343.94936 0 905400 -343.94936 -343.94936 0.014534765 -0.10764351 -0.016523058 0.16777086 -343.94936 0 905500 -343.94936 -343.94936 -0.064505105 -0.026919436 -0.016958306 -0.14963757 -343.94936 0 905600 -343.94936 -343.94936 -0.0019176744 0.004645453 -0.012732536 0.0023340602 -343.94936 0 905658 -343.94936 -343.94936 -0.00023103545 -4.0437388e-05 -0.00021596523 -0.00043670372 -343.94936 0 Loop time of 0.303058 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 = -343.946883033 -343.949355807 -343.949355807 Force two-norm initial, final = 1.0715 6.72535e-07 Force max component initial, final = 0.773369 5.40252e-07 Final line search alpha, max atom move = 1 5.40252e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22534 | 0.22534 | 0.22534 | 0.0 | 74.36 Neigh | 0.02642 | 0.02642 | 0.02642 | 0.0 | 8.72 Comm | 0.014818 | 0.014818 | 0.014818 | 0.0 | 4.89 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.06 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.20 Other | | 0.0357 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 101 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905658 -343.87783 -343.87783 431.61339 48.928333 648.39157 597.52027 -343.87783 0 905700 -343.88035 -343.88035 29.485466 33.757108 1.8591594 52.840129 -343.88035 0 905800 -343.88049 -343.88049 3.7626806 8.4228166 0.36869751 2.4965278 -343.88049 0 905900 -343.8805 -343.8805 -1.012189 -2.0880762 -0.30731928 -0.64117138 -343.8805 0 906000 -343.8805 -343.8805 -0.12297047 -0.1324329 0.080416989 -0.31689549 -343.8805 0 906100 -343.8805 -343.8805 -0.01371935 0.0038162191 -0.048052077 0.0030778089 -343.8805 0 906200 -343.8805 -343.8805 -0.0055828494 -0.023713381 0.0076157295 -0.00065089621 -343.8805 0 906258 -343.8805 -343.8805 -0.0020395698 -0.00085475156 0.001739361 -0.0070033187 -343.8805 0 Loop time of 0.274963 on 1 procs for 600 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 = -343.87782964 -343.88049647 -343.88049647 Force two-norm initial, final = 1.10877 1.11901e-05 Force max component initial, final = 0.80228 8.66706e-06 Final line search alpha, max atom move = 1 8.66706e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20233 | 0.20233 | 0.20233 | 0.0 | 73.59 Neigh | 0.02676 | 0.02676 | 0.02676 | 0.0 | 9.73 Comm | 0.012647 | 0.012647 | 0.012647 | 0.0 | 4.60 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.06 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.21 Other | | 0.03249 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906258 -343.81045 -343.81045 349.63383 8.6448886 536.86894 503.38766 -343.81045 0 906300 -343.81238 -343.81238 -20.373332 -14.308029 -12.296069 -34.515898 -343.81238 0 906400 -343.81249 -343.81249 -1.7592576 -5.6209551 -5.5696786 5.9128609 -343.81249 0 906500 -343.8125 -343.8125 0.19291413 0.15977989 0.15773348 0.26122901 -343.8125 0 906600 -343.8125 -343.8125 -0.043676822 -0.045587531 -0.077865248 -0.0075776878 -343.8125 0 906700 -343.8125 -343.8125 -0.0018438751 -0.0021850893 -0.0017715297 -0.0015750062 -343.8125 0 906775 -343.8125 -343.8125 1.5436054e-05 6.2151233e-05 -6.5354932e-06 -9.3075767e-06 -343.8125 0 Loop time of 0.221604 on 1 procs for 517 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 = -343.81045258 -343.8124972 -343.8124972 Force two-norm initial, final = 0.924327 1.13766e-07 Force max component initial, final = 0.664527 7.69684e-08 Final line search alpha, max atom move = 1 7.69684e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16709 | 0.16709 | 0.16709 | 0.0 | 75.40 Neigh | 0.01808 | 0.01808 | 0.01808 | 0.0 | 8.16 Comm | 0.0094707 | 0.0094707 | 0.0094707 | 0.0 | 4.27 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.05 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.26 Other | | 0.02627 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 906775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906775 -343.75701 -343.75701 186.90807 -76.07516 312.83445 323.96491 -343.75701 0 906800 -343.75782 -343.75782 24.357357 41.298175 42.360945 -10.587049 -343.75782 0 906900 -343.75791 -343.75791 -13.033434 -27.14258 -9.300041 -2.65768 -343.75791 0 907000 -343.75793 -343.75793 0.88932422 1.6644561 -1.5918336 2.5953501 -343.75793 0 907100 -343.75793 -343.75793 0.8131031 1.9671532 0.64928882 -0.17713268 -343.75793 0 907200 -343.75793 -343.75793 0.048771584 0.002142258 0.087577656 0.056594839 -343.75793 0 907300 -343.75793 -343.75793 -0.0002484652 -9.3942055e-05 -0.00063658146 -1.4872089e-05 -343.75793 0 907383 -343.75793 -343.75793 8.0125819e-07 2.8826336e-06 -9.4739518e-07 4.6853614e-07 -343.75793 0 Loop time of 0.559193 on 1 procs for 608 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.75700692 -343.757934582 -343.757934582 Force two-norm initial, final = 0.573633 3.85121e-09 Force max component initial, final = 0.40113 3.57054e-09 Final line search alpha, max atom move = 1 3.57054e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44148 | 0.44148 | 0.44148 | 0.0 | 78.95 Neigh | 0.025781 | 0.025781 | 0.025781 | 0.0 | 4.61 Comm | 0.029037 | 0.029037 | 0.029037 | 0.0 | 5.19 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.04 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.12 Other | | 0.06202 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 907383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907383 -343.73081 -343.73081 68.193889 -72.822413 106.74023 170.66385 -343.73081 0 907400 -343.73099 -343.73099 -5.2765353 -2.9432419 -4.7827445 -8.1036196 -343.73099 0 907500 -343.73103 -343.73103 1.4514433 -0.13214138 5.372137 -0.88566581 -343.73103 0 907600 -343.73104 -343.73104 1.1598755 1.3461661 2.2399659 -0.10650558 -343.73104 0 907700 -343.73104 -343.73104 0.32375092 0.027908791 0.67524705 0.26809691 -343.73104 0 907800 -343.73104 -343.73104 0.32235059 0.25583075 0.40949436 0.30172665 -343.73104 0 907900 -343.73104 -343.73104 -0.013738622 -0.015014283 -0.011446051 -0.014755531 -343.73104 0 908000 -343.73104 -343.73104 -0.0066464713 0.0102964 -0.043448185 0.013212371 -343.73104 0 908100 -343.73104 -343.73104 -0.0065253169 0.030951418 -0.0031399028 -0.047387466 -343.73104 0 908200 -343.73104 -343.73104 -8.6612749e-05 -0.0003097047 -0.00037465498 0.00042452144 -343.73104 0 908300 -343.73104 -343.73104 1.6072137e-07 1.3074683e-07 2.861477e-07 6.5269574e-08 -343.73104 0 908400 -343.73104 -343.73104 -3.493136e-08 -2.9052296e-08 -5.2357089e-08 -2.3384696e-08 -343.73104 0 908407 -343.73104 -343.73104 -8.0332194e-08 -5.3999785e-08 5.3703549e-08 -2.4070035e-07 -343.73104 0 Loop time of 0.873937 on 1 procs for 1024 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.730812588 -343.731037544 -343.731037544 Force two-norm initial, final = 0.268213 3.1387e-10 Force max component initial, final = 0.211358 2.98092e-10 Final line search alpha, max atom move = 1 2.98092e-10 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66851 | 0.66851 | 0.66851 | 0.0 | 76.49 Neigh | 0.0096831 | 0.0096831 | 0.0096831 | 0.0 | 1.11 Comm | 0.017873 | 0.017873 | 0.017873 | 0.0 | 2.05 Output | 0.012731 | 0.012731 | 0.012731 | 0.0 | 1.46 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.11 Other | | 0.1642 | | | 18.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 908407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908407 -343.74011 -343.74011 12.02589 19.4026 -53.308429 69.9835 -343.74011 0 908500 -343.74015 -343.74015 -0.28613271 -1.9990381 2.680276 -1.5396361 -343.74015 0 908600 -343.74015 -343.74015 -0.20655091 -0.6106199 -0.095630438 0.086597624 -343.74015 0 908700 -343.74015 -343.74015 -0.051648757 0.015695311 -0.15832359 -0.012317991 -343.74015 0 908800 -343.74015 -343.74015 -1.128701 -1.117539 -1.2551431 -1.0134208 -343.74015 0 908868 -343.74015 -343.74015 0.0039677639 -0.019018871 0.016983461 0.013938702 -343.74015 0 Loop time of 0.436613 on 1 procs for 461 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.740108115 -343.740148157 -343.740148157 Force two-norm initial, final = 0.112906 3.817e-05 Force max component initial, final = 0.0866785 2.35554e-05 Final line search alpha, max atom move = 1 2.35554e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33215 | 0.33215 | 0.33215 | 0.0 | 76.07 Neigh | 0.019706 | 0.019706 | 0.019706 | 0.0 | 4.51 Comm | 0.041585 | 0.041585 | 0.041585 | 0.0 | 9.52 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.11 Other | | 0.04259 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 908868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908868 -343.78074 -343.78074 -83.654147 53.495787 -245.66536 -58.792867 -343.78074 0 908900 -343.78107 -343.78107 0.12724773 1.4346435 -4.4892413 3.436341 -343.78107 0 909000 -343.78108 -343.78108 -0.22089704 -4.8707654 4.2477382 -0.039663969 -343.78108 0 909100 -343.78108 -343.78108 0.16621412 2.7287951 -0.45627602 -1.7738767 -343.78108 0 909200 -343.78108 -343.78108 0.015273303 -0.10584344 0.19932936 -0.047666009 -343.78108 0 909300 -343.78108 -343.78108 0.0049456867 -0.0031842389 0.023345293 -0.0053239937 -343.78108 0 909400 -343.78108 -343.78108 0.0066464375 0.024785109 -0.00046980161 -0.0043759947 -343.78108 0 909500 -343.78108 -343.78108 -0.00079827053 0.0025920934 -0.0029517402 -0.0020351648 -343.78108 0 909600 -343.78108 -343.78108 0.0014544715 0.0048516164 0.0068268219 -0.0073150237 -343.78108 0 909627 -343.78108 -343.78108 -3.2415924e-05 0.00048484157 0.00025546513 -0.00083755447 -343.78108 0 Loop time of 0.474154 on 1 procs for 759 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.780740729 -343.78108269 -343.78108269 Force two-norm initial, final = 0.326121 1.46761e-06 Force max component initial, final = 0.304273 1.03725e-06 Final line search alpha, max atom move = 1 1.03725e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38127 | 0.38127 | 0.38127 | 0.0 | 80.41 Neigh | 0.0092041 | 0.0092041 | 0.0092041 | 0.0 | 1.94 Comm | 0.014857 | 0.014857 | 0.014857 | 0.0 | 3.13 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.06 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.19 Other | | 0.06764 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 909627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909627 -343.83929 -343.83929 -255.38991 -39.806844 -484.34617 -242.01673 -343.83929 0 909700 -343.84038 -343.84038 6.4977975 8.0707076 2.6616361 8.7610488 -343.84038 0 909800 -343.84039 -343.84039 0.6067079 0.77944038 0.39115905 0.64952426 -343.84039 0 909900 -343.84039 -343.84039 0.035691181 0.040121066 0.040741295 0.026211181 -343.84039 0 910000 -343.84039 -343.84039 -0.00018074522 -0.0014591077 0.00040245697 0.00051441505 -343.84039 0 910100 -343.84039 -343.84039 0.0010719506 0.0021449093 0.0021906878 -0.0011197452 -343.84039 0 910200 -343.84039 -343.84039 -4.4053335e-08 5.3821905e-06 -1.2605776e-06 -4.2537729e-06 -343.84039 0 910262 -343.84039 -343.84039 -2.9423201e-07 -3.161411e-06 1.4734503e-06 8.0526462e-07 -343.84039 0 Loop time of 0.426788 on 1 procs for 635 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.839287355 -343.840387814 -343.840387814 Force two-norm initial, final = 0.682733 4.49731e-09 Force max component initial, final = 0.599838 3.91378e-09 Final line search alpha, max atom move = 1 3.91378e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3382 | 0.3382 | 0.3382 | 0.0 | 79.24 Neigh | 0.014945 | 0.014945 | 0.014945 | 0.0 | 3.50 Comm | 0.012697 | 0.012697 | 0.012697 | 0.0 | 2.98 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.15 Other | | 0.06016 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 910262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910262 -343.9025 -343.9025 -347.52329 -91.842089 -610.6592 -340.0686 -343.9025 0 910300 -343.90412 -343.90412 11.973022 31.805682 4.8976168 -0.78423402 -343.90412 0 910400 -343.90416 -343.90416 2.4964722 1.3058294 2.7845247 3.3990625 -343.90416 0 910500 -343.90416 -343.90416 -0.018128965 -0.27315527 0.37606048 -0.1572921 -343.90416 0 910600 -343.90416 -343.90416 0.044221433 0.093023656 -0.25348681 0.29312745 -343.90416 0 910700 -343.90416 -343.90416 -0.0039359453 -0.0036516218 -0.0021714893 -0.0059847249 -343.90416 0 910712 -343.90416 -343.90416 -0.00014367872 -0.00059299091 0.0010670861 -0.00090513139 -343.90416 0 Loop time of 0.460708 on 1 procs for 450 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.902500632 -343.904164701 -343.904164701 Force two-norm initial, final = 0.885255 2.39639e-06 Force max component initial, final = 0.756087 1.32139e-06 Final line search alpha, max atom move = 1 1.32139e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34288 | 0.34288 | 0.34288 | 0.0 | 74.42 Neigh | 0.026108 | 0.026108 | 0.026108 | 0.0 | 5.67 Comm | 0.024305 | 0.024305 | 0.024305 | 0.0 | 5.28 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.10 Other | | 0.06684 | | | 14.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 910712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910712 -343.96117 -343.96117 -325.21397 -51.00721 -593.41969 -331.21502 -343.96117 0 910800 -343.96271 -343.96271 -8.0331352 -14.171981 5.5632777 -15.490703 -343.96271 0 910900 -343.96272 -343.96272 0.1475759 0.46943718 -0.17021047 0.14350099 -343.96272 0 911000 -343.96273 -343.96273 -0.0038491217 0.060212157 -0.071325883 -0.00043363876 -343.96273 0 911095 -343.96273 -343.96273 -0.0010759233 0.0014097597 -0.0022028166 -0.0024347129 -343.96273 0 Loop time of 0.464457 on 1 procs for 383 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.961168097 -343.962725245 -343.962725245 Force two-norm initial, final = 0.855586 1.12852e-05 Force max component initial, final = 0.734516 3.01281e-06 Final line search alpha, max atom move = 1 3.01281e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33395 | 0.33395 | 0.33395 | 0.0 | 71.90 Neigh | 0.067986 | 0.067986 | 0.067986 | 0.0 | 14.64 Comm | 0.011624 | 0.011624 | 0.011624 | 0.0 | 2.50 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.04 Modify | 0.0063372 | 0.0063372 | 0.0063372 | 0.0 | 1.36 Other | | 0.0444 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 911095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911095 -344.00929 -344.00929 -247.65226 28.72385 -506.75305 -264.92758 -344.00929 0 911100 -344.00997 -344.00997 293.98346 542.05703 76.803907 263.08945 -344.00997 0 911200 -344.01035 -344.01035 -0.9741887 -1.0309778 -0.37525456 -1.5163337 -344.01035 0 911300 -344.01036 -344.01036 1.0677852 1.1765732 1.5628893 0.46389309 -344.01036 0 911400 -344.01036 -344.01036 -0.24259085 -0.3302143 -0.30407048 -0.093487774 -344.01036 0 911500 -344.01036 -344.01036 -0.015256628 -0.0083557316 -0.020951405 -0.016462747 -344.01036 0 911600 -344.01036 -344.01036 -6.725607e-05 0.0017819584 -0.0010110132 -0.00097271332 -344.01036 0 911613 -344.01036 -344.01036 -0.00022679956 -0.00046646977 0.0013636608 -0.0015775897 -344.01036 0 Loop time of 0.534413 on 1 procs for 518 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.009288867 -344.010358717 -344.010358717 Force two-norm initial, final = 0.717976 2.70187e-06 Force max component initial, final = 0.627065 1.95175e-06 Final line search alpha, max atom move = 1 1.95175e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42199 | 0.42199 | 0.42199 | 0.0 | 78.96 Neigh | 0.046085 | 0.046085 | 0.046085 | 0.0 | 8.62 Comm | 0.010789 | 0.010789 | 0.010789 | 0.0 | 2.02 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.10 Other | | 0.05483 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 911613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911613 -344.04265 -344.04265 -161.55417 98.767788 -405.4398 -177.9905 -344.04265 0 911700 -344.04322 -344.04322 3.2450463 7.3510847 -2.9800408 5.364095 -344.04322 0 911800 -344.04323 -344.04323 2.9192492 2.4820368 3.704124 2.5715869 -344.04323 0 911900 -344.04323 -344.04323 0.074717601 -0.045451613 0.22015019 0.049454227 -344.04323 0 912000 -344.04323 -344.04323 -0.008803247 0.034696226 -0.13593536 0.074829397 -344.04323 0 912100 -344.04323 -344.04323 -0.015625878 -0.10978391 -0.062385117 0.12529139 -344.04323 0 912200 -344.04323 -344.04323 -0.11861255 -0.15965585 -0.035619474 -0.16056232 -344.04323 0 912300 -344.04323 -344.04323 0.13415018 0.15628035 0.2580077 -0.011837521 -344.04323 0 912400 -344.04323 -344.04323 0.061717891 0.088679655 0.060224307 0.036249711 -344.04323 0 912500 -344.04323 -344.04323 -0.0041746883 -0.003594193 -0.0049290255 -0.0040008463 -344.04323 0 912600 -344.04323 -344.04323 5.2290018e-05 6.1292455e-05 2.6999199e-05 6.8578398e-05 -344.04323 0 912667 -344.04323 -344.04323 -1.9140971e-06 -2.7381427e-06 -9.522577e-06 6.5184283e-06 -344.04323 0 Loop time of 0.551854 on 1 procs for 1054 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.042649581 -344.043227277 -344.043227277 Force two-norm initial, final = 0.567105 2.00055e-08 Force max component initial, final = 0.50159 1.17837e-08 Final line search alpha, max atom move = 1 1.17837e-08 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45805 | 0.45805 | 0.45805 | 0.0 | 83.00 Neigh | 0.009846 | 0.009846 | 0.009846 | 0.0 | 1.78 Comm | 0.019314 | 0.019314 | 0.019314 | 0.0 | 3.50 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.06 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.19 Other | | 0.06327 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 912667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912667 -344.05877 -344.05877 -73.553057 160.2384 -299.25439 -81.64318 -344.05877 0 912700 -344.05898 -344.05898 1.9452143 3.9774965 -2.6579745 4.5161209 -344.05898 0 912800 -344.05898 -344.05898 -0.083292655 -0.18225922 -0.13460091 0.066982172 -344.05898 0 912900 -344.05898 -344.05898 0.032014344 0.061636178 -0.11743836 0.15184521 -344.05898 0 913000 -344.05898 -344.05898 0.017873231 0.098270232 0.045282286 -0.089932825 -344.05898 0 913100 -344.05898 -344.05898 -0.037619337 -0.11442234 0.059200129 -0.057635798 -344.05898 0 913200 -344.05898 -344.05898 -0.031970623 -0.014910656 -0.04199536 -0.039005851 -344.05898 0 913300 -344.05898 -344.05898 -0.01871487 -0.02818805 -0.0079023341 -0.020054225 -344.05898 0 913400 -344.05898 -344.05898 -1.7496236e-05 0.00038623215 0.0065572435 -0.0069959643 -344.05898 0 913500 -344.05898 -344.05898 -1.9568468e-06 8.446269e-06 -1.3702572e-05 -6.1423729e-07 -344.05898 0 913577 -344.05898 -344.05898 1.2975234e-08 7.8544322e-08 -5.5982195e-09 -3.4020399e-08 -344.05898 0 Loop time of 0.385364 on 1 procs for 910 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 = -344.058765044 -344.05898345 -344.05898345 Force two-norm initial, final = 0.433997 1.14231e-10 Force max component initial, final = 0.370169 9.71244e-11 Final line search alpha, max atom move = 1 9.71244e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31391 | 0.31391 | 0.31391 | 0.0 | 81.46 Neigh | 0.0039778 | 0.0039778 | 0.0039778 | 0.0 | 1.03 Comm | 0.01538 | 0.01538 | 0.01538 | 0.0 | 3.99 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.06 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.22 Other | | 0.05102 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 913577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913577 -344.05567 -344.05567 44.684866 293.99689 -220.18594 60.24365 -344.05567 0 913600 -344.0559 -344.0559 -10.753859 -13.130084 -3.5661167 -15.565377 -344.0559 0 913700 -344.0559 -344.0559 2.5962493 3.9651187 3.8847238 -0.061094706 -344.0559 0 913800 -344.05591 -344.05591 0.064165578 -0.094426633 -0.017995091 0.30491846 -344.05591 0 913900 -344.05591 -344.05591 0.0093285016 0.010776014 0.0085670077 0.008642483 -344.05591 0 913959 -344.05591 -344.05591 -2.4368315e-05 -0.0039971988 -0.001365263 0.0052893569 -344.05591 0 Loop time of 0.176184 on 1 procs for 382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.055670047 -344.055906024 -344.055906024 Force two-norm initial, final = 0.462581 1.01884e-05 Force max component initial, final = 0.36364 6.54245e-06 Final line search alpha, max atom move = 1 6.54245e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14154 | 0.14154 | 0.14154 | 0.0 | 80.34 Neigh | 0.0037661 | 0.0037661 | 0.0037661 | 0.0 | 2.14 Comm | 0.0067737 | 0.0067737 | 0.0067737 | 0.0 | 3.84 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.09 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.20 Other | | 0.02358 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 913959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913959 -344.02762 -344.02762 239.54951 556.00069 -175.2888 337.93664 -344.02762 0 914000 -344.02926 -344.02926 -2.2118988 -1.2677409 -1.8432519 -3.5247036 -344.02926 0 914100 -344.02928 -344.02928 -1.7517049 -4.1823825 -6.4577024 5.3849701 -344.02928 0 914200 -344.02929 -344.02929 -0.096109757 -0.166409 -0.12724538 0.0053251116 -344.02929 0 914300 -344.02929 -344.02929 0.032299588 0.1857903 -0.52784419 0.43895265 -344.02929 0 914323 -344.02929 -344.02929 0.035756633 0.04313202 0.027228628 0.036909253 -344.02929 0 Loop time of 0.282655 on 1 procs for 364 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.027619708 -344.029286917 -344.029286917 Force two-norm initial, final = 0.847956 9.72936e-05 Force max component initial, final = 0.687726 5.33335e-05 Final line search alpha, max atom move = 1 5.33335e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21511 | 0.21511 | 0.21511 | 0.0 | 76.10 Neigh | 0.013602 | 0.013602 | 0.013602 | 0.0 | 4.81 Comm | 0.0078661 | 0.0078661 | 0.0078661 | 0.0 | 2.78 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.04 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.12 Other | | 0.0456 | | | 16.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 914323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914323 -343.96884 -343.96884 476.89495 860.90233 -135.60076 705.38327 -343.96884 0 914400 -343.97362 -343.97362 -38.767566 -55.597971 -22.594286 -38.110443 -343.97362 0 914500 -343.97368 -343.97368 -8.1223498 -13.381315 -4.2166118 -6.7691222 -343.97368 0 914600 -343.97368 -343.97368 -0.22707249 -0.61331401 0.66803958 -0.73594305 -343.97368 0 914700 -343.97368 -343.97368 0.16963186 0.65637246 0.18926364 -0.3367405 -343.97368 0 914800 -343.97368 -343.97368 -0.0053983495 0.085786394 0.093922585 -0.19590403 -343.97368 0 914900 -343.97368 -343.97368 -0.00036535835 0.00019143543 -0.0005026688 -0.00078484169 -343.97368 0 915000 -343.97368 -343.97368 -3.3720557e-06 1.5683967e-05 -3.7835568e-05 1.2035434e-05 -343.97368 0 915038 -343.97368 -343.97368 -3.6997099e-08 2.2018514e-06 -2.9794404e-06 6.665977e-07 -343.97368 0 Loop time of 0.745836 on 1 procs for 715 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.968844617 -343.973684129 -343.973684129 Force two-norm initial, final = 1.41495 7.10239e-09 Force max component initial, final = 1.06504 3.68871e-09 Final line search alpha, max atom move = 1 3.68871e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59694 | 0.59694 | 0.59694 | 0.0 | 80.04 Neigh | 0.029914 | 0.029914 | 0.029914 | 0.0 | 4.01 Comm | 0.016749 | 0.016749 | 0.016749 | 0.0 | 2.25 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.04 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.10 Other | | 0.1012 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915038 -343.87994 -343.87994 665.74752 1074.4841 -90.736365 1013.4948 -343.87994 0 915100 -343.88865 -343.88865 7.6572677 -12.72775 4.6713703 31.028183 -343.88865 0 915200 -343.88877 -343.88877 -0.76495511 -0.40867224 0.69166443 -2.5778575 -343.88877 0 915300 -343.88878 -343.88878 -0.67081846 -1.510207 0.1477089 -0.64995728 -343.88878 0 915400 -343.88878 -343.88878 0.020794125 -0.16577261 0.016775935 0.21137905 -343.88878 0 915500 -343.88878 -343.88878 0.036100564 0.03477348 0.033648368 0.039879843 -343.88878 0 915600 -343.88878 -343.88878 4.7504175e-05 0.00022083511 -7.0835974e-07 -7.7614223e-05 -343.88878 0 915700 -343.88878 -343.88878 -3.8903546e-06 -3.9263427e-07 -5.8740652e-06 -5.4043643e-06 -343.88878 0 915800 -343.88878 -343.88878 2.7649239e-08 3.2867596e-08 2.5013929e-08 2.5066191e-08 -343.88878 0 915875 -343.88878 -343.88878 -9.3803246e-09 -8.9415476e-09 -4.475718e-09 -1.4723708e-08 -343.88878 0 Loop time of 0.44204 on 1 procs for 837 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.879943222 -343.888775994 -343.888775994 Force two-norm initial, final = 1.87156 2.31979e-11 Force max component initial, final = 1.32969 1.82258e-11 Final line search alpha, max atom move = 1 1.82258e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33099 | 0.33099 | 0.33099 | 0.0 | 74.88 Neigh | 0.042037 | 0.042037 | 0.042037 | 0.0 | 9.51 Comm | 0.017037 | 0.017037 | 0.017037 | 0.0 | 3.85 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.06 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.17 Other | | 0.05095 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2508 ave 2508 max 2508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915875 -343.77003 -343.77003 692.02296 993.79544 -72.589874 1154.8633 -343.77003 0 915900 -343.78036 -343.78036 -28.660377 -14.286073 -31.597835 -40.097222 -343.78036 0 916000 -343.78097 -343.78097 1.8561746 3.5591017 0.33932047 1.6701016 -343.78097 0 916100 -343.78098 -343.78098 -3.7380744 1.9021824 -4.853606 -8.2627996 -343.78098 0 916200 -343.78098 -343.78098 -0.36860038 -1.4060692 -0.43023681 0.7305049 -343.78098 0 916300 -343.78098 -343.78098 -0.031619309 0.034534356 -0.087629294 -0.041762988 -343.78098 0 916400 -343.78098 -343.78098 -5.6913615e-06 -6.6126621e-05 -2.0624408e-05 6.9676945e-05 -343.78098 0 916500 -343.78098 -343.78098 2.003581e-08 -1.4142239e-07 2.2723187e-07 -2.5702054e-08 -343.78098 0 916597 -343.78098 -343.78098 -1.7352788e-09 5.1085956e-10 1.150466e-09 -6.867162e-09 -343.78098 0 Loop time of 0.51051 on 1 procs for 722 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.770032814 -343.780981891 -343.780981891 Force two-norm initial, final = 1.93647 1.05894e-11 Force max component initial, final = 1.42982 8.50429e-12 Final line search alpha, max atom move = 1 8.50429e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40154 | 0.40154 | 0.40154 | 0.0 | 78.65 Neigh | 0.031183 | 0.031183 | 0.031183 | 0.0 | 6.11 Comm | 0.01583 | 0.01583 | 0.01583 | 0.0 | 3.10 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.05 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.14 Other | | 0.06099 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 117 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916597 -343.64837 -343.64837 370.5357 252.65094 -101.79962 960.75579 -343.64837 0 916600 -343.64896 -343.64896 206.20283 202.11392 207.09284 209.40173 -343.64896 0 916700 -343.65621 -343.65621 -36.543594 5.5766001 -88.975727 -26.231655 -343.65621 0 916800 -343.6563 -343.6563 -21.083004 -22.255609 -15.166285 -25.827119 -343.6563 0 916900 -343.6563 -343.6563 -0.62884373 -2.0943023 0.54216696 -0.33439588 -343.6563 0 917000 -343.6563 -343.6563 -0.037161137 -0.32613389 -0.094301681 0.30895215 -343.6563 0 917100 -343.6563 -343.6563 0.029063599 0.061922378 0.088991847 -0.063723427 -343.6563 0 917200 -343.6563 -343.6563 -0.003154588 -0.0050074536 0.0076402464 -0.012096557 -343.6563 0 917300 -343.6563 -343.6563 0.0030368559 0.01199092 -0.014062093 0.01118174 -343.6563 0 917400 -343.6563 -343.6563 -0.0015468169 -0.00071527165 -0.0020584717 -0.0018667073 -343.6563 0 917500 -343.6563 -343.6563 -3.3825679e-07 -2.566422e-06 1.0110175e-06 5.4063412e-07 -343.6563 0 917598 -343.6563 -343.6563 -1.1152281e-07 -1.1721489e-07 7.8934252e-07 -1.0066961e-06 -343.6563 0 Loop time of 0.535084 on 1 procs for 1001 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.648367324 -343.656297939 -343.656297939 Force two-norm initial, final = 1.28925 1.59554e-09 Force max component initial, final = 1.19012 1.24692e-09 Final line search alpha, max atom move = 1 1.24692e-09 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41537 | 0.41537 | 0.41537 | 0.0 | 77.63 Neigh | 0.030611 | 0.030611 | 0.030611 | 0.0 | 5.72 Comm | 0.033843 | 0.033843 | 0.033843 | 0.0 | 6.32 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.05 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.17 Other | | 0.05409 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 127 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 : 917598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917598 -343.5139 -343.5139 -81.88115 -724.37405 -153.2654 631.996 -343.5139 0 917600 -343.51453 -343.51453 -151.5334 -194.99419 -104.24301 -155.363 -343.51453 0 917700 -343.51762 -343.51762 -4.2652739 -1.2548463 -6.616261 -4.9247143 -343.51762 0 917800 -343.51766 -343.51766 3.4063166 4.0372018 1.2007966 4.9809515 -343.51766 0 917900 -343.51766 -343.51766 -0.014529758 0.013218965 -0.11875156 0.061943318 -343.51766 0 918000 -343.51766 -343.51766 -0.17992806 -0.29989528 -0.23823397 -0.0016549152 -343.51766 0 918100 -343.51766 -343.51766 -0.084101945 -0.019651586 -0.098043911 -0.13461034 -343.51766 0 918200 -343.51766 -343.51766 -0.0099554442 0.0282662 -0.016897361 -0.041235172 -343.51766 0 918300 -343.51766 -343.51766 -0.0048841846 -0.0048048826 -0.004541788 -0.0053058834 -343.51766 0 918400 -343.51766 -343.51766 -5.4845983e-08 -4.3366678e-06 -5.4317482e-06 9.6038781e-06 -343.51766 0 918500 -343.51766 -343.51766 3.7557731e-07 2.6962186e-07 2.8587466e-07 5.7123541e-07 -343.51766 0 918600 -343.51766 -343.51766 -1.1992807e-09 2.0359007e-09 -2.1462699e-09 -3.4874728e-09 -343.51766 0 918643 -343.51766 -343.51766 6.4233297e-10 -2.2462994e-09 1.7969352e-09 2.3763632e-09 -343.51766 0 Loop time of 0.520439 on 1 procs for 1045 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.513896828 -343.517657361 -343.517657361 Force two-norm initial, final = 1.22897 5.09258e-12 Force max component initial, final = 0.897562 2.94283e-12 Final line search alpha, max atom move = 1 2.94283e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4088 | 0.4088 | 0.4088 | 0.0 | 78.55 Neigh | 0.025654 | 0.025654 | 0.025654 | 0.0 | 4.93 Comm | 0.021838 | 0.021838 | 0.021838 | 0.0 | 4.20 Output | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.09 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.19 Other | | 0.06268 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918643 -343.36888 -343.36888 -222.31593 -1076.8594 -162.09578 572.00734 -343.36888 0 918700 -343.37199 -343.37199 2.1187466 6.5454845 -9.6644573 9.4752125 -343.37199 0 918800 -343.3721 -343.3721 -6.2533163 -15.77693 1.5925936 -4.5756124 -343.3721 0 918900 -343.3721 -343.3721 0.034419704 -0.03092358 0.086791379 0.047391314 -343.3721 0 919000 -343.37211 -343.37211 0.063119866 0.16604602 0.1024719 -0.079158327 -343.37211 0 919100 -343.37211 -343.37211 -0.0054977931 -0.01242984 -0.0067185387 0.0026549991 -343.37211 0 919200 -343.37211 -343.37211 -2.5384901e-05 4.4736702e-06 -4.1524157e-05 -3.9104215e-05 -343.37211 0 919300 -343.37211 -343.37211 -3.3907399e-08 -9.0702849e-07 1.0521769e-06 -2.4687057e-07 -343.37211 0 919305 -343.37211 -343.37211 1.2701356e-07 1.7019367e-06 8.8016886e-07 -2.2010649e-06 -343.37211 0 Loop time of 0.4585 on 1 procs for 662 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.368884581 -343.372105042 -343.372105042 Force two-norm initial, final = 1.53746 3.65763e-09 Force max component initial, final = 1.33419 2.72502e-09 Final line search alpha, max atom move = 1 2.72502e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33882 | 0.33882 | 0.33882 | 0.0 | 73.90 Neigh | 0.027539 | 0.027539 | 0.027539 | 0.0 | 6.01 Comm | 0.037263 | 0.037263 | 0.037263 | 0.0 | 8.13 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.06 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.13 Other | | 0.054 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 919305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919305 -343.22673 -343.22673 -71.80058 -838.49094 -121.24352 744.33272 -343.22673 0 919400 -343.23107 -343.23107 -2.6513991 -22.252796 16.376905 -2.0783073 -343.23107 0 919500 -343.23113 -343.23113 2.6188624 3.2149183 18.29021 -13.648541 -343.23113 0 919600 -343.23114 -343.23114 0.11270988 1.2563192 -0.66793027 -0.25025926 -343.23114 0 919700 -343.23114 -343.23114 -0.1578078 0.10281595 -0.12205565 -0.45418369 -343.23114 0 919800 -343.23114 -343.23114 -0.11335233 -0.15411628 0.0039783919 -0.1899191 -343.23114 0 919900 -343.23114 -343.23114 -0.077491742 -0.095920517 -0.044953941 -0.091600766 -343.23114 0 920000 -343.23114 -343.23114 -0.060857243 -0.0035464046 -0.099949781 -0.079075543 -343.23114 0 920054 -343.23114 -343.23114 -0.040672104 -0.065220482 0.020356023 -0.077151854 -343.23114 0 Loop time of 0.552849 on 1 procs for 749 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.226734281 -343.231136939 -343.231136939 Force two-norm initial, final = 1.41981 0.000129118 Force max component initial, final = 1.03864 9.55129e-05 Final line search alpha, max atom move = 1 9.55129e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3865 | 0.3865 | 0.3865 | 0.0 | 69.91 Neigh | 0.034299 | 0.034299 | 0.034299 | 0.0 | 6.20 Comm | 0.018355 | 0.018355 | 0.018355 | 0.0 | 3.32 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.05 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.15 Other | | 0.1126 | | | 20.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920054 -343.23124 -343.23124 -0.16152645 0.17670213 0.19426252 -0.855544 -343.23124 0 920100 -343.23124 -343.23124 -0.039442589 -0.026682955 -0.045719427 -0.045925384 -343.23124 0 920200 -343.23124 -343.23124 -0.0015790607 -0.00025621502 -0.0024456064 -0.0020353606 -343.23124 0 920300 -343.23124 -343.23124 -4.8460533e-05 -0.00094814319 -0.0014490924 0.002251854 -343.23124 0 920400 -343.23124 -343.23124 7.7645994e-05 1.3699453e-05 0.00016062551 5.8613019e-05 -343.23124 0 920500 -343.23124 -343.23124 1.7431053e-07 1.9917696e-07 1.731766e-07 1.5057803e-07 -343.23124 0 920587 -343.23124 -343.23124 2.9102299e-08 4.8341756e-08 1.8900118e-08 2.0065022e-08 -343.23124 0 Loop time of 0.239179 on 1 procs for 533 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.231241261 -343.231241266 -343.231241266 Force two-norm initial, final = 0.0011371 6.91443e-11 Force max component initial, final = 0.00105971 5.98779e-11 Final line search alpha, max atom move = 1 5.98779e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19978 | 0.19978 | 0.19978 | 0.0 | 83.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084834 | 0.0084834 | 0.0084834 | 0.0 | 3.55 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.06 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.19 Other | | 0.03033 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8527 ave 8527 max 8527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8527 Ave neighs/atom = 73.5086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920587 -343.09947 -343.09947 80.347683 -563.46455 -69.402117 873.90972 -343.09947 0 920600 -343.10423 -343.10423 -151.92738 -180.68408 -132.96558 -142.13249 -343.10423 0 920700 -343.10494 -343.10494 11.465948 26.274294 2.3454458 5.7781038 -343.10494 0 920800 -343.10496 -343.10496 -0.12720658 -0.35865423 -0.41364081 0.39067529 -343.10496 0 920900 -343.10496 -343.10496 -0.58951681 -0.3712273 -0.68094752 -0.7163756 -343.10496 0 921000 -343.10496 -343.10496 0.083877169 0.072802065 0.20270161 -0.023872164 -343.10496 0 921100 -343.10496 -343.10496 -0.041200508 -0.012515012 0.021576833 -0.13266335 -343.10496 0 921195 -343.10496 -343.10496 -0.052502809 -0.063545478 -0.031583153 -0.062379797 -343.10496 0 Loop time of 0.330457 on 1 procs for 608 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.099473517 -343.104961527 -343.104961527 Force two-norm initial, final = 1.32304 0.000123212 Force max component initial, final = 1.08246 7.87606e-05 Final line search alpha, max atom move = 1 7.87606e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24379 | 0.24379 | 0.24379 | 0.0 | 73.77 Neigh | 0.034309 | 0.034309 | 0.034309 | 0.0 | 10.38 Comm | 0.013244 | 0.013244 | 0.013244 | 0.0 | 4.01 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.06 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.17 Other | | 0.03834 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8539 ave 8539 max 8539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8539 Ave neighs/atom = 73.6121 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 : 921195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921195 -342.99539 -342.99539 175.20701 -353.80887 -23.921958 903.35184 -342.99539 0 921200 -342.9973 -342.9973 -354.60379 -559.30372 -1220.2415 715.73386 -342.9973 0 921300 -343.00093 -343.00093 -24.741108 -14.617869 -36.027503 -23.577951 -343.00093 0 921400 -343.00101 -343.00101 -3.1609468 0.23398389 -3.1252097 -6.5916146 -343.00101 0 921500 -343.00101 -343.00101 2.1165711 -0.78728914 4.0998646 3.0371378 -343.00101 0 921600 -343.00101 -343.00101 1.0654174 0.84637482 1.3501338 0.9997437 -343.00101 0 921700 -343.00101 -343.00101 -0.0086658792 -0.010568475 -0.016284239 0.00085507591 -343.00101 0 921800 -343.00101 -343.00101 -0.030129203 -0.040375149 -0.018733464 -0.031278997 -343.00101 0 921900 -343.00101 -343.00101 -0.014394629 -0.011062756 -0.017304135 -0.014816995 -343.00101 0 922000 -343.00101 -343.00101 3.3813807e-06 -7.2053767e-05 4.8702449e-05 3.349546e-05 -343.00101 0 922100 -343.00101 -343.00101 -1.57397e-08 -1.1840036e-06 -9.2115244e-08 1.2288997e-06 -343.00101 0 922144 -343.00101 -343.00101 -3.0097399e-07 -5.2536312e-08 -2.7792401e-07 -5.7246165e-07 -343.00101 0 Loop time of 0.555252 on 1 procs for 949 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.995393348 -343.001011418 -343.001011418 Force two-norm initial, final = 1.23806 7.9236e-10 Force max component initial, final = 1.11907 7.09003e-10 Final line search alpha, max atom move = 1 7.09003e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4151 | 0.4151 | 0.4151 | 0.0 | 74.76 Neigh | 0.038848 | 0.038848 | 0.038848 | 0.0 | 7.00 Comm | 0.022563 | 0.022563 | 0.022563 | 0.0 | 4.06 Output | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.09 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.19 Other | | 0.07722 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8539 ave 8539 max 8539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8539 Ave neighs/atom = 73.6121 Neighbor list builds = 130 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 : 922144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922144 -342.91662 -342.91662 199.76201 -227.48595 2.6212503 824.15074 -342.91662 0 922200 -342.92102 -342.92102 -4.5320188 5.8833597 -14.708726 -4.7706906 -342.92102 0 922300 -342.92115 -342.92115 0.19187688 -1.998538 0.5918772 1.9822915 -342.92115 0 922400 -342.9212 -342.9212 -0.90463382 -1.8437173 -0.2795523 -0.59063183 -342.9212 0 922500 -342.9212 -342.9212 1.2676344 0.59653905 2.7629329 0.44343137 -342.9212 0 922600 -342.92121 -342.92121 -0.14172264 -0.033248373 -0.062417927 -0.32950163 -342.92121 0 922700 -342.92121 -342.92121 0.003161101 -0.00056718101 0.0050103125 0.0050401715 -342.92121 0 922800 -342.92121 -342.92121 4.5207542e-05 -3.4508392e-05 -0.00022372318 0.0003938542 -342.92121 0 922865 -342.92121 -342.92121 -9.3171331e-06 -4.3663401e-06 -1.4029713e-05 -9.5553465e-06 -342.92121 0 Loop time of 0.356285 on 1 procs for 721 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 = -342.916622311 -342.921205102 -342.921205102 Force two-norm initial, final = 1.09275 3.16016e-08 Force max component initial, final = 1.02119 1.73868e-08 Final line search alpha, max atom move = 1 1.73868e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26476 | 0.26476 | 0.26476 | 0.0 | 74.31 Neigh | 0.037388 | 0.037388 | 0.037388 | 0.0 | 10.49 Comm | 0.014506 | 0.014506 | 0.014506 | 0.0 | 4.07 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.05 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.18 Other | | 0.0388 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 152 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922865 -342.85988 -342.85988 189.09676 -134.27776 12.814281 688.75378 -342.85988 0 922900 -342.86273 -342.86273 -131.85126 -132.06544 -181.24029 -82.248042 -342.86273 0 923000 -342.86298 -342.86298 -2.704231 -6.7374168 -7.2418386 5.8665622 -342.86298 0 923100 -342.863 -342.863 -0.16754762 0.80580778 -0.020244049 -1.2882066 -342.863 0 923200 -342.863 -342.863 0.030375552 -0.22169083 0.3443534 -0.031535917 -342.863 0 923300 -342.863 -342.863 0.053609149 0.01005986 0.04958629 0.1011813 -342.863 0 923343 -342.863 -342.863 -0.023336989 -0.062070003 0.027969178 -0.035910141 -342.863 0 Loop time of 0.26157 on 1 procs for 478 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 = -342.859875475 -342.862999923 -342.862999923 Force two-norm initial, final = 0.897676 9.67027e-05 Force max component initial, final = 0.853627 7.69554e-05 Final line search alpha, max atom move = 1 7.69554e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19142 | 0.19142 | 0.19142 | 0.0 | 73.18 Neigh | 0.028316 | 0.028316 | 0.028316 | 0.0 | 10.83 Comm | 0.011259 | 0.011259 | 0.011259 | 0.0 | 4.30 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.04 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.19 Other | | 0.02996 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923343 -342.82083 -342.82083 173.29492 -54.194875 20.990526 553.0891 -342.82083 0 923400 -342.82273 -342.82273 -6.2089107 -6.3153307 -6.1883608 -6.1230406 -342.82273 0 923500 -342.82281 -342.82281 -2.1135347 -3.158022 -1.0688432 -2.113739 -342.82281 0 923600 -342.82281 -342.82281 -0.53249295 1.2813944 -2.8848806 0.0060073349 -342.82281 0 923700 -342.82281 -342.82281 -0.00659213 -0.22810827 -0.73369216 0.94202405 -342.82281 0 923800 -342.82281 -342.82281 -0.046523575 -0.049986821 -0.070496409 -0.019087494 -342.82281 0 923900 -342.82281 -342.82281 0.00047394116 -0.023165208 0.00072999805 0.023857033 -342.82281 0 924000 -342.82281 -342.82281 -0.00055012573 -0.025201281 0.0044159774 0.019134927 -342.82281 0 924100 -342.82281 -342.82281 -0.0064693815 -0.0020020756 -0.015565628 -0.0018404412 -342.82281 0 924200 -342.82281 -342.82281 2.6698961e-06 3.4001557e-05 -3.568126e-05 9.6893911e-06 -342.82281 0 924239 -342.82281 -342.82281 -2.0129694e-07 -8.2822072e-07 2.1927189e-06 -1.968389e-06 -342.82281 0 Loop time of 0.446452 on 1 procs for 896 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.820827807 -342.822811908 -342.822811908 Force two-norm initial, final = 0.711788 3.93327e-09 Force max component initial, final = 0.685638 2.71865e-09 Final line search alpha, max atom move = 1 2.71865e-09 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34994 | 0.34994 | 0.34994 | 0.0 | 78.38 Neigh | 0.023384 | 0.023384 | 0.023384 | 0.0 | 5.24 Comm | 0.022259 | 0.022259 | 0.022259 | 0.0 | 4.99 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.06 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.19 Other | | 0.04977 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 99 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924239 -342.79613 -342.79613 144.11415 0.69483289 24.130742 407.51688 -342.79613 0 924300 -342.79718 -342.79718 -1.5820321 0.60811087 0.18429321 -5.5385004 -342.79718 0 924400 -342.79723 -342.79723 -0.24064639 -0.53932662 0.70755328 -0.89016583 -342.79723 0 924500 -342.79723 -342.79723 -0.63918541 -1.1986553 -0.76401738 0.045116501 -342.79723 0 924600 -342.79723 -342.79723 -0.093709805 0.055299848 0.16186554 -0.49829481 -342.79723 0 924700 -342.79723 -342.79723 -0.024561234 -0.007820547 -0.03611461 -0.029748546 -342.79723 0 924800 -342.79723 -342.79723 -0.019894619 -0.014893625 -0.023509983 -0.021280248 -342.79723 0 924900 -342.79723 -342.79723 0.0015953491 -0.0018569185 0.0038714191 0.0027715466 -342.79723 0 925000 -342.79723 -342.79723 -0.0014267174 -0.0014355975 -0.0013237331 -0.0015208216 -342.79723 0 925100 -342.79723 -342.79723 -4.2536824e-07 -4.6429627e-07 -2.0807974e-08 -7.9100048e-07 -342.79723 0 925200 -342.79723 -342.79723 1.2419143e-08 8.9888402e-09 1.4536006e-08 1.3732584e-08 -342.79723 0 925278 -342.79723 -342.79723 1.9895609e-09 1.8038109e-09 1.4910445e-09 2.6738274e-09 -342.79723 0 Loop time of 0.971121 on 1 procs for 1039 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.796134306 -342.797229996 -342.797229996 Force two-norm initial, final = 0.522934 4.83357e-12 Force max component initial, final = 0.505277 3.31525e-12 Final line search alpha, max atom move = 1 3.31525e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75969 | 0.75969 | 0.75969 | 0.0 | 78.23 Neigh | 0.046811 | 0.046811 | 0.046811 | 0.0 | 4.82 Comm | 0.019437 | 0.019437 | 0.019437 | 0.0 | 2.00 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.03 Modify | 0.0011876 | 0.0011876 | 0.0011876 | 0.0 | 0.12 Other | | 0.1437 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 84 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 : 925278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925278 -342.78341 -342.78341 89.024078 15.704361 17.365424 234.00245 -342.78341 0 925300 -342.78379 -342.78379 -23.891866 -29.827467 -22.195434 -19.652696 -342.78379 0 925400 -342.78383 -342.78383 1.5738734 2.4481717 2.1774546 0.095993791 -342.78383 0 925500 -342.78383 -342.78383 -0.40466109 -0.29521623 0.20592217 -1.1246892 -342.78383 0 925600 -342.78383 -342.78383 0.14531314 -0.23788133 0.53465336 0.13916739 -342.78383 0 925700 -342.78383 -342.78383 0.0050260667 -0.13493945 0.22857648 -0.078558839 -342.78383 0 925800 -342.78383 -342.78383 -0.1121917 -0.054558743 -0.13629764 -0.14571872 -342.78383 0 925900 -342.78383 -342.78383 0.0061308843 0.017793275 0.010938111 -0.010338733 -342.78383 0 926000 -342.78383 -342.78383 0.07644971 0.099098812 0.053262893 0.076987425 -342.78383 0 926100 -342.78383 -342.78383 1.9123197e-05 0.0001567042 -0.00041716508 0.00031783047 -342.78383 0 926200 -342.78383 -342.78383 -1.101428e-05 -9.7871105e-05 -1.2333409e-05 7.7161675e-05 -342.78383 0 926225 -342.78383 -342.78383 1.3826674e-05 3.7237352e-05 8.9926086e-05 -8.5683416e-05 -342.78383 0 Loop time of 0.896033 on 1 procs for 947 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.783406334 -342.783828825 -342.783828825 Force two-norm initial, final = 0.302698 1.62218e-07 Force max component initial, final = 0.290183 1.11526e-07 Final line search alpha, max atom move = 1 1.11526e-07 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74008 | 0.74008 | 0.74008 | 0.0 | 82.60 Neigh | 0.030297 | 0.030297 | 0.030297 | 0.0 | 3.38 Comm | 0.01827 | 0.01827 | 0.01827 | 0.0 | 2.04 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.04 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.11 Other | | 0.1061 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 926225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926225 -342.78151 -342.78151 15.28209 3.0436936 3.0355904 39.766985 -342.78151 0 926300 -342.7816 -342.7816 2.8251014 0.76673118 9.7870747 -2.0785016 -342.7816 0 926400 -342.7816 -342.7816 1.1316982 1.201774 1.2723689 0.92095171 -342.7816 0 926500 -342.7816 -342.7816 -0.29873825 -0.50045191 -0.2798329 -0.11592993 -342.7816 0 926600 -342.7816 -342.7816 -0.024569307 -0.13337411 -0.021270239 0.080936423 -342.7816 0 926700 -342.7816 -342.7816 -0.0064293015 -0.038416964 0.053005881 -0.033876822 -342.7816 0 926800 -342.7816 -342.7816 0.000787188 0.0029541986 -0.00018694158 -0.00040569305 -342.7816 0 926900 -342.7816 -342.7816 -0.00035039971 0.00027262945 -0.00056196774 -0.00076186084 -342.7816 0 927000 -342.7816 -342.7816 -7.0620052e-06 -7.2593864e-06 1.2075218e-05 -2.6001848e-05 -342.7816 0 927100 -342.7816 -342.7816 5.5930817e-08 1.0836343e-07 3.9075012e-09 5.5521521e-08 -342.7816 0 927200 -342.7816 -342.7816 5.6077131e-09 1.5407213e-09 1.1915728e-08 3.36669e-09 -342.7816 0 927245 -342.7816 -342.7816 -5.5860129e-09 -5.5538213e-09 4.1510347e-09 -1.5355252e-08 -342.7816 0 Loop time of 0.564624 on 1 procs for 1020 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.78151479 -342.781600912 -342.781600912 Force two-norm initial, final = 0.0614313 2.2721e-11 Force max component initial, final = 0.0493192 1.90437e-11 Final line search alpha, max atom move = 1 1.90437e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44491 | 0.44491 | 0.44491 | 0.0 | 78.80 Neigh | 0.024489 | 0.024489 | 0.024489 | 0.0 | 4.34 Comm | 0.034076 | 0.034076 | 0.034076 | 0.0 | 6.04 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.05 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.16 Other | | 0.05993 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 927245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927245 -342.79022 -342.79022 -59.332997 -12.826615 -12.130787 -153.04159 -342.79022 0 927300 -342.79043 -342.79043 5.5995361 1.7965498 1.6125961 13.389462 -342.79043 0 927400 -342.79045 -342.79045 2.4208042 2.1515566 1.934742 3.1761139 -342.79045 0 927500 -342.79045 -342.79045 0.72199756 -0.30291646 1.131433 1.3374761 -342.79045 0 927600 -342.79045 -342.79045 -0.03429897 0.022266426 6.5861725e-05 -0.1252292 -342.79045 0 927700 -342.79045 -342.79045 0.029192643 -0.020614256 0.065768133 0.042424052 -342.79045 0 927800 -342.79045 -342.79045 -0.0094618222 -0.006791634 -0.012786962 -0.0088068705 -342.79045 0 927882 -342.79045 -342.79045 0.00013712679 0.00036901725 -0.00024987498 0.00029223811 -342.79045 0 Loop time of 0.29557 on 1 procs for 637 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 = -342.790218452 -342.790447719 -342.790447719 Force two-norm initial, final = 0.199772 1.26659e-06 Force max component initial, final = 0.189806 4.57636e-07 Final line search alpha, max atom move = 1 4.57636e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23025 | 0.23025 | 0.23025 | 0.0 | 77.90 Neigh | 0.0174 | 0.0174 | 0.0174 | 0.0 | 5.89 Comm | 0.011976 | 0.011976 | 0.011976 | 0.0 | 4.05 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.06 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.19 Other | | 0.03522 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 927882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927882 -342.81014 -342.81014 -118.89383 -10.023577 -21.832472 -324.82543 -342.81014 0 927900 -342.81077 -342.81077 -84.780823 -133.49471 -79.174554 -41.6732 -342.81077 0 928000 -342.81089 -342.81089 0.80352477 -0.24827012 0.62800575 2.0308387 -342.81089 0 928100 -342.8109 -342.8109 0.2804536 0.12830044 0.44906826 0.2639921 -342.8109 0 928200 -342.8109 -342.8109 0.11549264 0.15698327 0.093232217 0.096262427 -342.8109 0 928300 -342.8109 -342.8109 -0.0012596548 -0.010168572 0.03071236 -0.024322752 -342.8109 0 928400 -342.8109 -342.8109 -0.00051328297 0.00061391726 0.00086956591 -0.0030233321 -342.8109 0 928500 -342.8109 -342.8109 -5.9698325e-06 6.4535519e-06 -4.5834958e-06 -1.9779554e-05 -342.8109 0 928600 -342.8109 -342.8109 2.4896826e-07 3.0079307e-07 2.4175795e-07 2.0435375e-07 -342.8109 0 928700 -342.8109 -342.8109 -2.5260627e-08 -1.3339272e-08 -5.8764712e-08 -3.6778966e-09 -342.8109 0 928708 -342.8109 -342.8109 -4.0961741e-09 -3.2457735e-09 -4.1833711e-09 -4.8593778e-09 -342.8109 0 Loop time of 0.408481 on 1 procs for 826 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 = -342.810138672 -342.810900204 -342.810900204 Force two-norm initial, final = 0.417404 1.09142e-11 Force max component initial, final = 0.40283 6.02629e-12 Final line search alpha, max atom move = 1 6.02629e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31854 | 0.31854 | 0.31854 | 0.0 | 77.98 Neigh | 0.025145 | 0.025145 | 0.025145 | 0.0 | 6.16 Comm | 0.01613 | 0.01613 | 0.01613 | 0.0 | 3.95 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.06 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.19 Other | | 0.04763 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 98 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928708 -342.8433 -342.8433 -150.56679 31.697964 -21.371056 -462.02727 -342.8433 0 928800 -342.84478 -342.84478 5.660609 6.2663985 3.2307923 7.484636 -342.84478 0 928900 -342.84481 -342.84481 -5.6648355 -3.2831515 -2.62539 -11.085965 -342.84481 0 929000 -342.84482 -342.84482 0.11131576 0.091532732 0.20298221 0.03943233 -342.84482 0 929100 -342.84482 -342.84482 0.086371423 0.040901112 0.12473857 0.093474588 -342.84482 0 929200 -342.84482 -342.84482 7.6254987e-05 0.00033801078 0.00011580308 -0.0002250489 -342.84482 0 929300 -342.84482 -342.84482 7.593121e-06 2.6011118e-06 1.5708369e-05 4.4698827e-06 -342.84482 0 929341 -342.84482 -342.84482 -1.2371076e-06 -4.0099157e-06 -4.688088e-06 4.986681e-06 -342.84482 0 Loop time of 0.450236 on 1 procs for 633 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.843304956 -342.844816827 -342.844816827 Force two-norm initial, final = 0.593194 9.93354e-09 Force max component initial, final = 0.572903 6.18348e-09 Final line search alpha, max atom move = 1 6.18348e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35578 | 0.35578 | 0.35578 | 0.0 | 79.02 Neigh | 0.022014 | 0.022014 | 0.022014 | 0.0 | 4.89 Comm | 0.026249 | 0.026249 | 0.026249 | 0.0 | 5.83 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.15 Other | | 0.04538 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 929341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929341 -342.89289 -342.89289 -161.40221 106.06955 -13.708552 -576.56763 -342.89289 0 929400 -342.89523 -342.89523 6.0134681 8.3299481 7.9754955 1.7349606 -342.89523 0 929500 -342.89532 -342.89532 -0.47320627 0.73708635 3.0073624 -5.1640676 -342.89532 0 929600 -342.89533 -342.89533 -1.2482181 -0.089138632 -1.5167091 -2.1388065 -342.89533 0 929700 -342.89533 -342.89533 -1.0398219 -1.5765978 -0.93345915 -0.60940875 -342.89533 0 929800 -342.89533 -342.89533 -0.022318998 -0.018727131 -0.026386378 -0.021843486 -342.89533 0 929900 -342.89533 -342.89533 0.035434744 0.019512466 0.052988453 0.033803314 -342.89533 0 930000 -342.89533 -342.89533 0.007969905 0.00063334119 0.029956815 -0.0066804414 -342.89533 0 930100 -342.89533 -342.89533 0.0028261615 0.014067134 -0.0037643124 -0.0018243374 -342.89533 0 930200 -342.89533 -342.89533 1.3211122e-05 1.3137722e-05 1.3767668e-05 1.2727976e-05 -342.89533 0 930300 -342.89533 -342.89533 -2.5099749e-08 -3.4600557e-08 -2.871293e-08 -1.1985761e-08 -342.89533 0 930399 -342.89533 -342.89533 5.7604409e-10 -3.645217e-10 -7.6867428e-10 2.8613283e-09 -342.89533 0 Loop time of 0.763248 on 1 procs for 1058 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.892894709 -342.895330523 -342.895330523 Force two-norm initial, final = 0.749656 4.85305e-12 Force max component initial, final = 0.714801 3.54756e-12 Final line search alpha, max atom move = 1 3.54756e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57615 | 0.57615 | 0.57615 | 0.0 | 75.49 Neigh | 0.06423 | 0.06423 | 0.06423 | 0.0 | 8.42 Comm | 0.036922 | 0.036922 | 0.036922 | 0.0 | 4.84 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.04 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.14 Other | | 0.08459 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 930399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930399 -342.96238 -342.96238 -166.10351 193.84921 -4.4341268 -687.72562 -342.96238 0 930400 -342.96261 -342.96261 199.04751 324.83598 216.53689 55.769668 -342.96261 0 930500 -342.96596 -342.96596 -15.639848 -13.808471 -4.7810079 -28.330067 -342.96596 0 930600 -342.966 -342.966 -0.51758626 -1.4122809 -0.51212811 0.3716502 -342.966 0 930700 -342.96601 -342.96601 -0.38511374 -0.84600377 -0.20610264 -0.10323481 -342.96601 0 930800 -342.96601 -342.96601 -0.027974359 0.0089010849 0.12560011 -0.21842427 -342.96601 0 930900 -342.96601 -342.96601 -5.3575363e-05 -6.1487965e-05 -0.00024216417 0.00014292605 -342.96601 0 931000 -342.96601 -342.96601 -2.3574417e-07 -7.3450468e-07 -4.0375216e-07 4.3102432e-07 -342.96601 0 931049 -342.96601 -342.96601 1.9753209e-06 1.3514768e-06 2.1770438e-06 2.3974422e-06 -342.96601 0 Loop time of 0.53096 on 1 procs for 650 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.96237704 -342.966005894 -342.966005894 Force two-norm initial, final = 0.912508 4.79177e-09 Force max component initial, final = 0.85243 2.97195e-09 Final line search alpha, max atom move = 1 2.97195e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41082 | 0.41082 | 0.41082 | 0.0 | 77.37 Neigh | 0.028318 | 0.028318 | 0.028318 | 0.0 | 5.33 Comm | 0.017935 | 0.017935 | 0.017935 | 0.0 | 3.38 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.05 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.14 Other | | 0.07283 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931049 -343.05527 -343.05527 -159.27165 297.9809 9.3017821 -785.09764 -343.05527 0 931100 -343.05992 -343.05992 -5.0372577 13.469178 -90.056744 61.475794 -343.05992 0 931200 -343.06014 -343.06014 -3.0665979 2.6402503 1.771543 -13.611587 -343.06014 0 931300 -343.06016 -343.06016 -0.047698135 0.037979753 -0.13593309 -0.045141072 -343.06016 0 931400 -343.06016 -343.06016 0.3484679 0.36584462 0.36736661 0.31219248 -343.06016 0 931500 -343.06016 -343.06016 0.10155123 -0.023788153 0.064301707 0.26414014 -343.06016 0 931600 -343.06016 -343.06016 0.040109282 0.059709525 0.040658204 0.019960117 -343.06016 0 931620 -343.06016 -343.06016 0.015184399 -0.01691163 0.033557026 0.028907801 -343.06016 0 Loop time of 0.30801 on 1 procs for 571 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 = -343.055274903 -343.060159389 -343.060159389 Force two-norm initial, final = 1.07099 7.73948e-05 Force max component initial, final = 0.972893 4.15777e-05 Final line search alpha, max atom move = 1 4.15777e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22623 | 0.22623 | 0.22623 | 0.0 | 73.45 Neigh | 0.033048 | 0.033048 | 0.033048 | 0.0 | 10.73 Comm | 0.012903 | 0.012903 | 0.012903 | 0.0 | 4.19 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.06 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.19 Other | | 0.03505 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 931620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931620 -343.17281 -343.17281 -105.71045 452.2468 41.823063 -811.20122 -343.17281 0 931700 -343.17797 -343.17797 9.7654364 0.94399976 -12.097207 40.449516 -343.17797 0 931800 -343.17813 -343.17813 -0.013021707 0.6208909 -1.0663858 0.40642973 -343.17813 0 931900 -343.17813 -343.17813 0.17706784 0.14140668 -0.24144351 0.63124035 -343.17813 0 932000 -343.17813 -343.17813 -0.28813654 -0.6337967 0.074921243 -0.30553418 -343.17813 0 932100 -343.17813 -343.17813 -0.024295244 -0.024315472 -0.050210707 0.0016404476 -343.17813 0 932200 -343.17813 -343.17813 -0.054474948 0.019732674 -0.047785932 -0.13537159 -343.17813 0 932300 -343.17813 -343.17813 -0.035357238 -0.012658062 -0.026276739 -0.067136915 -343.17813 0 932400 -343.17813 -343.17813 0.0048978592 0.0095000271 -0.0020781414 0.0072716919 -343.17813 0 932500 -343.17813 -343.17813 2.13097e-06 -2.4242197e-05 -2.4085169e-05 5.4720276e-05 -343.17813 0 932548 -343.17813 -343.17813 4.4746875e-07 2.4472546e-06 -1.783085e-06 6.7823663e-07 -343.17813 0 Loop time of 0.519758 on 1 procs for 928 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.172813019 -343.178132759 -343.178132759 Force two-norm initial, final = 1.18158 3.98305e-09 Force max component initial, final = 1.005 3.03006e-09 Final line search alpha, max atom move = 1 3.03006e-09 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39625 | 0.39625 | 0.39625 | 0.0 | 76.24 Neigh | 0.031495 | 0.031495 | 0.031495 | 0.0 | 6.06 Comm | 0.020557 | 0.020557 | 0.020557 | 0.0 | 3.96 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.05 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.20 Other | | 0.07015 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8523 ave 8523 max 8523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8523 Ave neighs/atom = 73.4741 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 : 932548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932548 -343.30988 -343.30988 19.478347 699.99155 91.829856 -733.38636 -343.30988 0 932600 -343.31435 -343.31435 -5.4787264 -5.6287593 5.3126201 -16.12004 -343.31435 0 932700 -343.31448 -343.31448 -1.3364386 -1.9658603 -1.4662103 -0.57724529 -343.31448 0 932800 -343.3145 -343.3145 -0.54602751 -0.87613778 -0.34117066 -0.42077409 -343.3145 0 932900 -343.3145 -343.3145 -0.011765615 -0.069161128 -0.0059836796 0.039847963 -343.3145 0 933000 -343.3145 -343.3145 -0.012940188 0.063273061 -0.098309754 -0.0037838719 -343.3145 0 933100 -343.3145 -343.3145 -0.0016113201 -0.0022347686 0.0015433982 -0.0041425898 -343.3145 0 933200 -343.3145 -343.3145 -1.3074609e-06 -3.3420152e-06 4.3047591e-07 -1.0108435e-06 -343.3145 0 933300 -343.3145 -343.3145 2.3926669e-06 2.4026133e-06 2.3009263e-06 2.4744611e-06 -343.3145 0 933400 -343.3145 -343.3145 -3.0218286e-09 -7.8112662e-09 -5.8538806e-09 4.5996609e-09 -343.3145 0 933452 -343.3145 -343.3145 1.5330335e-08 1.1143173e-08 1.3055087e-08 2.1792744e-08 -343.3145 0 Loop time of 0.787955 on 1 procs for 904 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.309883568 -343.314498732 -343.314498732 Force two-norm initial, final = 1.28385 3.68306e-11 Force max component initial, final = 0.908429 2.70076e-11 Final line search alpha, max atom move = 1 2.70076e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60852 | 0.60852 | 0.60852 | 0.0 | 77.23 Neigh | 0.036346 | 0.036346 | 0.036346 | 0.0 | 4.61 Comm | 0.036372 | 0.036372 | 0.036372 | 0.0 | 4.62 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.04 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.13 Other | | 0.1054 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 138 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933452 -343.45642 -343.45642 180.50972 990.70886 141.53348 -590.71317 -343.45642 0 933500 -343.4598 -343.4598 -35.069495 -7.6370077 -91.93148 -5.6399964 -343.4598 0 933600 -343.45993 -343.45993 -2.8395084 -0.98848537 -5.5973728 -1.9326671 -343.45993 0 933700 -343.45994 -343.45994 0.012748354 1.8988944 -0.91739234 -0.943257 -343.45994 0 933800 -343.45994 -343.45994 -0.16027632 -0.66288302 -0.085318314 0.26737237 -343.45994 0 933900 -343.45994 -343.45994 0.074991176 -0.045308787 0.16547507 0.10480725 -343.45994 0 934000 -343.45994 -343.45994 0.013587358 0.016789019 0.02110931 0.0028637434 -343.45994 0 934100 -343.45994 -343.45994 0.00014973218 0.000314569 -0.00020125728 0.00033588482 -343.45994 0 934200 -343.45994 -343.45994 1.3528959e-07 8.8134093e-07 -2.3584218e-07 -2.3962996e-07 -343.45994 0 934300 -343.45994 -343.45994 2.4844132e-08 8.9939015e-09 1.1576223e-07 -5.0223733e-08 -343.45994 0 934380 -343.45994 -343.45994 -2.4307952e-11 2.7406618e-09 1.4306653e-09 -4.244251e-09 -343.45994 0 Loop time of 0.479712 on 1 procs for 928 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 = -343.456419197 -343.459936997 -343.459936997 Force two-norm initial, final = 1.45286 7.89612e-12 Force max component initial, final = 1.22713 5.2608e-12 Final line search alpha, max atom move = 1 5.2608e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37104 | 0.37104 | 0.37104 | 0.0 | 77.35 Neigh | 0.028199 | 0.028199 | 0.028199 | 0.0 | 5.88 Comm | 0.019288 | 0.019288 | 0.019288 | 0.0 | 4.02 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.06 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.20 Other | | 0.05996 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 934380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934380 -343.60031 -343.60031 173.29662 930.18801 148.22741 -558.52556 -343.60031 0 934400 -343.60324 -343.60324 -19.398561 24.232464 -29.675749 -52.752397 -343.60324 0 934500 -343.60357 -343.60357 -1.2595423 -1.9214112 -2.5728691 0.7156533 -343.60357 0 934600 -343.60359 -343.60359 -1.5989042 -2.6313235 -0.63444467 -1.5309445 -343.60359 0 934700 -343.60359 -343.60359 -0.014062366 -0.14391183 0.0059390035 0.095785728 -343.60359 0 934759 -343.60359 -343.60359 -0.13365609 -0.027312099 -0.17607024 -0.19758594 -343.60359 0 Loop time of 0.224022 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 = -343.600313054 -343.603589104 -343.603589104 Force two-norm initial, final = 1.36943 0.000330376 Force max component initial, final = 1.15233 0.00024495 Final line search alpha, max atom move = 1 0.00024495 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15595 | 0.15595 | 0.15595 | 0.0 | 69.61 Neigh | 0.030538 | 0.030538 | 0.030538 | 0.0 | 13.63 Comm | 0.010924 | 0.010924 | 0.010924 | 0.0 | 4.88 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.05 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.18 Other | | 0.0261 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 934759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934759 -343.7305 -343.7305 -200.37589 119.58423 93.221602 -813.93351 -343.7305 0 934800 -343.73681 -343.73681 -76.244725 -103.82844 -112.80517 -12.100563 -343.73681 0 934900 -343.73706 -343.73706 -34.141148 -52.799236 -43.901542 -5.7226671 -343.73706 0 935000 -343.7371 -343.7371 1.3886785 -0.36881938 2.6608794 1.8739754 -343.7371 0 935100 -343.73711 -343.73711 0.61001461 -0.35828927 1.5064948 0.68183827 -343.73711 0 935200 -343.73711 -343.73711 0.27458057 0.44990249 0.0047223656 0.36911686 -343.73711 0 935300 -343.73711 -343.73711 0.095698836 0.095060215 0.055223826 0.13681247 -343.73711 0 935400 -343.73711 -343.73711 0.3337131 0.65392424 -0.20433556 0.55155063 -343.73711 0 935500 -343.73711 -343.73711 -0.13827058 -0.088774589 -0.066007596 -0.26002955 -343.73711 0 935600 -343.73711 -343.73711 0.060932329 0.052816612 0.075759863 0.054220513 -343.73711 0 935700 -343.73711 -343.73711 0.10864072 0.12144893 0.043398343 0.1610749 -343.73711 0 935800 -343.73711 -343.73711 0.060187097 0.028450871 0.084750447 0.067359974 -343.73711 0 935900 -343.73711 -343.73711 5.5499151e-06 -5.0299615e-05 0.00084335921 -0.00077640984 -343.73711 0 936000 -343.73711 -343.73711 -3.7571794e-06 -3.3817501e-05 5.3786105e-05 -3.1240142e-05 -343.73711 0 936100 -343.73711 -343.73711 1.582937e-05 7.4222627e-05 4.4883102e-05 -7.1617618e-05 -343.73711 0 936200 -343.73711 -343.73711 -1.6489874e-08 1.1351833e-06 -6.8439175e-07 -5.0026119e-07 -343.73711 0 936300 -343.73711 -343.73711 -1.5583571e-08 -4.2964089e-08 -2.2271268e-08 1.8484643e-08 -343.73711 0 936400 -343.73711 -343.73711 -1.9466218e-08 -5.8109206e-09 -4.8071526e-08 -4.5162077e-09 -343.73711 0 936500 -343.73711 -343.73711 -2.6712989e-09 -7.9619159e-10 -3.4897031e-09 -3.728002e-09 -343.73711 0 936600 -343.73711 -343.73711 9.7242949e-10 6.8475986e-10 1.2193214e-09 1.0132072e-09 -343.73711 0 936646 -343.73711 -343.73711 -1.8462351e-09 -7.7479987e-10 -2.0391516e-09 -2.7247538e-09 -343.73711 0 Loop time of 1.28109 on 1 procs for 1887 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.730502859 -343.737107077 -343.737107077 Force two-norm initial, final = 1.06639 4.43617e-12 Force max component initial, final = 1.00848 3.37727e-12 Final line search alpha, max atom move = 1 3.37727e-12 Iterations, force evaluations = 1887 3774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0192 | 1.0192 | 1.0192 | 0.0 | 79.56 Neigh | 0.044121 | 0.044121 | 0.044121 | 0.0 | 3.44 Comm | 0.071467 | 0.071467 | 0.071467 | 0.0 | 5.58 Output | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.04 Modify | 0.013196 | 0.013196 | 0.013196 | 0.0 | 1.03 Other | | 0.1326 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 162 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 : 936646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936646 -343.84633 -343.84633 -620.18016 -812.74533 46.831907 -1094.627 -343.84633 0 936700 -343.85726 -343.85726 -81.320792 -142.3982 -31.463937 -70.100234 -343.85726 0 936800 -343.85757 -343.85757 4.7823878 6.6289872 4.6845291 3.033647 -343.85757 0 936900 -343.8576 -343.8576 -1.0780676 1.5053466 -1.2883271 -3.4512224 -343.8576 0 937000 -343.8576 -343.8576 -1.0881404 -1.548771 -0.2072027 -1.5084474 -343.8576 0 937100 -343.8576 -343.8576 -0.018762717 -0.164677 0.060176146 0.048212702 -343.8576 0 937200 -343.8576 -343.8576 -0.0005124487 -0.0026007491 0.0015976991 -0.0005342961 -343.8576 0 937300 -343.8576 -343.8576 -0.0006738741 -1.6602929e-05 0.003218682 -0.0052237013 -343.8576 0 937400 -343.8576 -343.8576 -0.00011663951 -0.00012385181 -0.00025956253 3.34958e-05 -343.8576 0 937500 -343.8576 -343.8576 2.191596e-08 -2.4016558e-08 -1.2444692e-07 2.1421136e-07 -343.8576 0 937600 -343.8576 -343.8576 1.2086372e-09 -1.9701265e-08 8.6755888e-09 1.4651587e-08 -343.8576 0 937677 -343.8576 -343.8576 -1.7967858e-09 4.9795774e-10 -4.958376e-10 -5.3924776e-09 -343.8576 0 Loop time of 0.632204 on 1 procs for 1031 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.846328909 -343.857599919 -343.857599919 Force two-norm initial, final = 1.7325 6.92799e-12 Force max component initial, final = 1.35604 6.68003e-12 Final line search alpha, max atom move = 1 6.68003e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44466 | 0.44466 | 0.44466 | 0.0 | 70.34 Neigh | 0.079926 | 0.079926 | 0.079926 | 0.0 | 12.64 Comm | 0.022413 | 0.022413 | 0.022413 | 0.0 | 3.55 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.03 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.17 Other | | 0.08394 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 146 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937677 -343.94961 -343.94961 -703.46438 -1094.526 64.551113 -1080.4183 -343.94961 0 937700 -343.9602 -343.9602 -165.0047 -99.088293 -128.1805 -267.74532 -343.9602 0 937800 -343.96107 -343.96107 -55.29292 -69.012652 -9.4070762 -87.459033 -343.96107 0 937900 -343.96115 -343.96115 1.3201389 -2.6198514 6.6195503 -0.03928218 -343.96115 0 938000 -343.96115 -343.96115 -0.82313647 -1.1117198 -0.38674511 -0.97094451 -343.96115 0 938100 -343.96115 -343.96115 0.036991786 0.03977399 0.015964579 0.055236789 -343.96115 0 938200 -343.96115 -343.96115 -0.0070087054 -0.0099092405 -0.0012676357 -0.00984924 -343.96115 0 938300 -343.96115 -343.96115 3.4198865e-05 7.518849e-05 -8.7728149e-06 3.6180921e-05 -343.96115 0 938394 -343.96115 -343.96115 -1.3063756e-06 -1.4435666e-06 -1.2034649e-06 -1.2720953e-06 -343.96115 0 Loop time of 0.368489 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 = -343.949610801 -343.961151341 -343.961151341 Force two-norm initial, final = 1.94405 3.11516e-09 Force max component initial, final = 1.3552 1.78747e-09 Final line search alpha, max atom move = 1 1.78747e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27709 | 0.27709 | 0.27709 | 0.0 | 75.20 Neigh | 0.030488 | 0.030488 | 0.030488 | 0.0 | 8.27 Comm | 0.015586 | 0.015586 | 0.015586 | 0.0 | 4.23 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.06 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.18 Other | | 0.04445 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 119 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938394 -344.0304 -344.0304 -554.33031 -932.12474 115.98907 -846.85527 -344.0304 0 938400 -344.03448 -344.03448 -592.77694 -1364.7568 -149.26652 -264.30755 -344.03448 0 938500 -344.03808 -344.03808 22.726538 28.695583 57.519773 -18.035742 -344.03808 0 938600 -344.03812 -344.03812 1.7800109 1.7173935 0.15927562 3.4633636 -344.03812 0 938700 -344.03812 -344.03812 0.069214238 -0.070309723 1.0163625 -0.7384101 -344.03812 0 938800 -344.03812 -344.03812 -0.10289208 -0.39601612 0.009285973 0.078053912 -344.03812 0 938900 -344.03812 -344.03812 -0.013926173 -0.017269976 0.015289715 -0.039798258 -344.03812 0 939000 -344.03812 -344.03812 -0.014841929 -0.024910196 -0.012952018 -0.0066635711 -344.03812 0 939100 -344.03812 -344.03812 -0.015261538 -0.015184808 -0.016122686 -0.014477121 -344.03812 0 939200 -344.03812 -344.03812 -1.8724514e-05 0.00012649689 -0.00015962921 -2.3041228e-05 -344.03812 0 939300 -344.03812 -344.03812 5.7949532e-06 5.6124497e-06 4.816861e-06 6.9555489e-06 -344.03812 0 939322 -344.03812 -344.03812 3.3099602e-06 3.0663328e-06 3.2523649e-06 3.6111829e-06 -344.03812 0 Loop time of 0.717312 on 1 procs for 928 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.030396722 -344.038122238 -344.038122238 Force two-norm initial, final = 1.59511 7.11144e-09 Force max component initial, final = 1.15344 4.46817e-09 Final line search alpha, max atom move = 1 4.46817e-09 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57702 | 0.57702 | 0.57702 | 0.0 | 80.44 Neigh | 0.03532 | 0.03532 | 0.03532 | 0.0 | 4.92 Comm | 0.022107 | 0.022107 | 0.022107 | 0.0 | 3.08 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.05 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.15 Other | | 0.08147 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939322 -344.07951 -344.07951 -361.70713 -699.74961 164.3686 -549.74037 -344.07951 0 939400 -344.08327 -344.08327 -4.9441838 -7.5094701 -12.242093 4.9190115 -344.08327 0 939500 -344.08338 -344.08338 -2.913771 -2.0485846 -3.0812701 -3.6114583 -344.08338 0 939600 -344.08339 -344.08339 -0.003259782 0.10753355 0.041972342 -0.15928524 -344.08339 0 939700 -344.08339 -344.08339 0.0018036791 -0.030219884 -0.0038108913 0.039441812 -344.08339 0 939800 -344.08339 -344.08339 0.064810031 0.044705416 -0.002806664 0.15253134 -344.08339 0 939900 -344.08339 -344.08339 0.063019671 0.092013673 0.066273016 0.030772325 -344.08339 0 940000 -344.08339 -344.08339 -0.091800721 -0.078388872 -0.093627282 -0.10338601 -344.08339 0 940100 -344.08339 -344.08339 -0.00034792246 -0.00071407364 -0.0013887795 0.0010590858 -344.08339 0 940200 -344.08339 -344.08339 -6.2946337e-05 0.00064942472 -0.00061256058 -0.00022570315 -344.08339 0 940300 -344.08339 -344.08339 -3.6114844e-07 -5.7665932e-07 -6.4748278e-07 1.4069679e-07 -344.08339 0 940400 -344.08339 -344.08339 1.1850346e-08 3.3720396e-08 1.2202047e-08 -1.0371405e-08 -344.08339 0 940469 -344.08339 -344.08339 -2.3982912e-08 -1.1924888e-08 -5.7812846e-08 -2.2110005e-09 -344.08339 0 Loop time of 0.950414 on 1 procs for 1147 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.079510217 -344.083390384 -344.083390384 Force two-norm initial, final = 1.1389 7.41484e-11 Force max component initial, final = 0.865493 7.14497e-11 Final line search alpha, max atom move = 1 7.14497e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78858 | 0.78858 | 0.78858 | 0.0 | 82.97 Neigh | 0.031008 | 0.031008 | 0.031008 | 0.0 | 3.26 Comm | 0.025164 | 0.025164 | 0.025164 | 0.0 | 2.65 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.04 Modify | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 0.13 Other | | 0.1041 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 940469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940469 -344.09717 -344.09717 -128.73065 -417.47187 220.91894 -189.63903 -344.09717 0 940500 -344.09824 -344.09824 -34.133032 -33.544683 -46.405513 -22.4489 -344.09824 0 940600 -344.09832 -344.09832 7.2387267 -10.017284 18.818121 12.915343 -344.09832 0 940700 -344.09834 -344.09834 0.036002793 -1.6435233 1.7339795 0.017552227 -344.09834 0 940800 -344.09834 -344.09834 0.77223687 0.65546655 0.86664766 0.79459639 -344.09834 0 940900 -344.09834 -344.09834 0.0062142628 0.00012209974 0.0051403606 0.013380328 -344.09834 0 940987 -344.09834 -344.09834 -0.00042833723 0.00015732164 0.00012898219 -0.0015713155 -344.09834 0 Loop time of 0.284626 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 = -344.097166555 -344.098341876 -344.098341876 Force two-norm initial, final = 0.638441 2.16547e-06 Force max component initial, final = 0.516195 1.94286e-06 Final line search alpha, max atom move = 1 1.94286e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21026 | 0.21026 | 0.21026 | 0.0 | 73.87 Neigh | 0.024481 | 0.024481 | 0.024481 | 0.0 | 8.60 Comm | 0.012984 | 0.012984 | 0.012984 | 0.0 | 4.56 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.05 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.22 Other | | 0.03614 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 97 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 : 940987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940987 -344.08786 -344.08786 77.829002 -211.03432 313.94183 130.5795 -344.08786 0 941000 -344.08825 -344.08825 -42.178832 -45.038471 -63.594497 -17.903529 -344.08825 0 941100 -344.0883 -344.0883 -3.4642588 -3.2427178 -2.757348 -4.3927106 -344.0883 0 941200 -344.0883 -344.0883 -1.5394608 -1.6806699 0.36175271 -3.2994652 -344.0883 0 941300 -344.0883 -344.0883 -0.35449778 -0.41244006 -0.26016267 -0.3908906 -344.0883 0 941400 -344.0883 -344.0883 0.00057072808 0.0068180715 -0.0010985032 -0.0040073841 -344.0883 0 941500 -344.0883 -344.0883 0.00068536374 0.00046860506 0.00076564535 0.00082184082 -344.0883 0 941591 -344.0883 -344.0883 -5.3762676e-05 0.00010469095 -6.932407e-05 -0.00019665491 -344.0883 0 Loop time of 0.285003 on 1 procs for 604 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 = -344.087859435 -344.088303488 -344.088303488 Force two-norm initial, final = 0.499065 2.93853e-07 Force max component initial, final = 0.38814 2.43135e-07 Final line search alpha, max atom move = 1 2.43135e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22232 | 0.22232 | 0.22232 | 0.0 | 78.01 Neigh | 0.017191 | 0.017191 | 0.017191 | 0.0 | 6.03 Comm | 0.011312 | 0.011312 | 0.011312 | 0.0 | 3.97 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.07 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.20 Other | | 0.03341 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 941591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941591 -344.05665 -344.05665 219.29851 -123.39914 434.40964 346.88504 -344.05665 0 941600 -344.05752 -344.05752 -11.052415 -16.753633 -24.922147 8.5185352 -344.05752 0 941700 -344.05774 -344.05774 15.238671 9.8263401 4.3644042 31.525269 -344.05774 0 941800 -344.05775 -344.05775 -2.2582778 -3.188191 2.2023461 -5.7889886 -344.05775 0 941900 -344.05775 -344.05775 0.96319365 0.97966568 0.75403337 1.1558819 -344.05775 0 942000 -344.05775 -344.05775 0.059016531 0.13353024 0.044369697 -0.00085035037 -344.05775 0 942100 -344.05775 -344.05775 0.0045257911 0.00057216447 0.013403846 -0.00039863689 -344.05775 0 942200 -344.05775 -344.05775 0.00081402255 0.0015674757 0.00090932236 -3.4730397e-05 -344.05775 0 942300 -344.05775 -344.05775 0.0026248893 0.0020286571 0.0046743287 0.001171682 -344.05775 0 942386 -344.05775 -344.05775 -1.428001e-06 5.6767104e-07 -1.8597276e-05 1.3745602e-05 -344.05775 0 Loop time of 0.386982 on 1 procs for 795 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 = -344.056653457 -344.057752727 -344.057752727 Force two-norm initial, final = 0.713792 6.96459e-08 Force max component initial, final = 0.537115 2.299e-08 Final line search alpha, max atom move = 1 2.299e-08 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29767 | 0.29767 | 0.29767 | 0.0 | 76.92 Neigh | 0.022008 | 0.022008 | 0.022008 | 0.0 | 5.69 Comm | 0.016559 | 0.016559 | 0.016559 | 0.0 | 4.28 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.08 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.20 Other | | 0.04969 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942386 -344.00778 -344.00778 323.91957 -62.828869 541.68817 492.89941 -344.00778 0 942400 -344.00942 -344.00942 14.105946 45.420509 -7.584673 4.482003 -344.00942 0 942500 -344.00965 -344.00965 7.9918666 14.881258 20.911597 -11.817256 -344.00965 0 942600 -344.00966 -344.00966 -0.2166535 0.63147452 -0.6516533 -0.62978171 -344.00966 0 942700 -344.00966 -344.00966 0.1361433 0.1157571 0.14327628 0.14939653 -344.00966 0 942800 -344.00966 -344.00966 0.024502294 0.013791711 0.031725764 0.027989408 -344.00966 0 942900 -344.00966 -344.00966 -0.0027118085 -0.0010971484 -0.00011781374 -0.0069204635 -344.00966 0 942978 -344.00966 -344.00966 1.9689131e-05 -5.9363311e-05 0.00013871237 -2.0281668e-05 -344.00966 0 Loop time of 0.344503 on 1 procs for 592 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.007784924 -344.00966008 -344.00966008 Force two-norm initial, final = 0.922916 3.01385e-07 Force max component initial, final = 0.669875 1.71515e-07 Final line search alpha, max atom move = 1 1.71515e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26315 | 0.26315 | 0.26315 | 0.0 | 76.38 Neigh | 0.020846 | 0.020846 | 0.020846 | 0.0 | 6.05 Comm | 0.011302 | 0.011302 | 0.011302 | 0.0 | 3.28 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.05 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.17 Other | | 0.04845 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 942978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942978 -343.94588 -343.94588 403.95017 6.3866242 625.22595 580.23793 -343.94588 0 943000 -343.94814 -343.94814 22.067014 54.809412 -44.180844 55.572475 -343.94814 0 943100 -343.94834 -343.94834 0.30356536 6.7346959 2.074607 -7.8986068 -343.94834 0 943200 -343.94835 -343.94835 0.75879365 -0.34816984 1.966441 0.65810979 -343.94835 0 943300 -343.94835 -343.94835 0.1210445 0.13663003 -0.18716207 0.41366555 -343.94835 0 943400 -343.94835 -343.94835 0.0002260735 0.0025175309 -0.0018267746 -1.2535814e-05 -343.94835 0 943411 -343.94835 -343.94835 0.0036366562 0.005208533 0.0019189687 0.0037824668 -343.94835 0 Loop time of 0.25215 on 1 procs for 433 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.945878098 -343.948353188 -343.948353188 Force two-norm initial, final = 1.07129 8.47215e-06 Force max component initial, final = 0.773376 6.44645e-06 Final line search alpha, max atom move = 1 6.44645e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17294 | 0.17294 | 0.17294 | 0.0 | 68.58 Neigh | 0.030219 | 0.030219 | 0.030219 | 0.0 | 11.98 Comm | 0.010481 | 0.010481 | 0.010481 | 0.0 | 4.16 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.06 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.16 Other | | 0.03794 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943411 -343.87683 -343.87683 429.96383 47.812424 646.42542 595.65366 -343.87683 0 943500 -343.87942 -343.87942 -8.3305225 -7.7299964 2.1906051 -19.452176 -343.87942 0 943600 -343.87948 -343.87948 -0.14214008 0.53918185 1.0704734 -2.0360755 -343.87948 0 943700 -343.87948 -343.87948 -1.0728482 -1.3359975 -1.7877701 -0.094776895 -343.87948 0 943800 -343.87948 -343.87948 -0.0015671109 0.12288066 -0.054938307 -0.07264369 -343.87948 0 943900 -343.87948 -343.87948 -0.026672182 -0.022828098 0.0072024195 -0.064390866 -343.87948 0 944000 -343.87948 -343.87948 0.0073621088 0.0010039031 0.01651058 0.0045718432 -343.87948 0 944100 -343.87948 -343.87948 0.00057895403 0.0034673954 0.0032007988 -0.0049313321 -343.87948 0 944200 -343.87948 -343.87948 1.3813429e-06 -6.7678408e-06 8.9651811e-07 1.0015351e-05 -343.87948 0 944274 -343.87948 -343.87948 -1.0113697e-08 -1.3384448e-08 -1.2258461e-08 -4.6981813e-09 -343.87948 0 Loop time of 0.382805 on 1 procs for 863 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 = -343.876830675 -343.879484857 -343.879484857 Force two-norm initial, final = 1.1053 3.58566e-11 Force max component initial, final = 0.799852 1.65706e-11 Final line search alpha, max atom move = 1 1.65706e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29307 | 0.29307 | 0.29307 | 0.0 | 76.56 Neigh | 0.024706 | 0.024706 | 0.024706 | 0.0 | 6.45 Comm | 0.016321 | 0.016321 | 0.016321 | 0.0 | 4.26 Output | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.20 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.19 Other | | 0.04719 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 944274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944274 -343.80961 -343.80961 347.24367 6.946417 534.03105 500.75354 -343.80961 0 944300 -343.81144 -343.81144 4.6843846 -12.100438 1.3070725 24.84652 -343.81144 0 944400 -343.81164 -343.81164 -2.2779834 -2.3581368 -1.4952292 -2.9805843 -343.81164 0 944500 -343.81164 -343.81164 -1.1438317 -0.24407047 -3.2273639 0.039939277 -343.81164 0 944600 -343.81164 -343.81164 -0.057889634 0.19602868 -0.21776453 -0.15193305 -343.81164 0 944700 -343.81164 -343.81164 -0.014266587 -0.012316463 -0.011027428 -0.019455869 -343.81164 0 944800 -343.81164 -343.81164 -6.0974498e-05 -0.00011511265 -0.00015279242 8.4981575e-05 -343.81164 0 944900 -343.81164 -343.81164 -3.710603e-05 -4.8791953e-05 -1.7134792e-05 -4.5391344e-05 -343.81164 0 945000 -343.81164 -343.81164 -2.7415977e-08 -5.8601127e-08 7.7975497e-09 -3.1444355e-08 -343.81164 0 945095 -343.81164 -343.81164 1.2282929e-09 4.2044644e-10 1.9115552e-09 1.352877e-09 -343.81164 0 Loop time of 0.362773 on 1 procs for 821 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 = -343.80961402 -343.811640114 -343.811640114 Force two-norm initial, final = 0.919426 4.09662e-12 Force max component initial, final = 0.661018 2.36608e-12 Final line search alpha, max atom move = 1 2.36608e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2793 | 0.2793 | 0.2793 | 0.0 | 76.99 Neigh | 0.021114 | 0.021114 | 0.021114 | 0.0 | 5.82 Comm | 0.015601 | 0.015601 | 0.015601 | 0.0 | 4.30 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.07 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.21 Other | | 0.04574 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945095 -343.75648 -343.75648 185.98945 -75.899255 311.485 322.3826 -343.75648 0 945100 -343.75669 -343.75669 175.28902 151.56652 -45.611734 419.91227 -343.75669 0 945200 -343.75739 -343.75739 7.7924142 11.42039 3.3521718 8.6046804 -343.75739 0 945300 -343.7574 -343.7574 -1.9442311 1.0762115 -1.9104753 -4.9984296 -343.7574 0 945400 -343.7574 -343.7574 -0.1817667 -0.41121256 0.1120853 -0.24617285 -343.7574 0 945500 -343.7574 -343.7574 0.57055967 0.77784551 0.4669521 0.4668814 -343.7574 0 945600 -343.7574 -343.7574 -0.020140217 -0.026370166 -0.016294628 -0.017755856 -343.7574 0 945700 -343.7574 -343.7574 -0.00021264152 -0.00035953584 -0.00010949267 -0.00016889606 -343.7574 0 945741 -343.7574 -343.7574 9.8003651e-07 1.3433397e-06 2.5190076e-06 -9.2223779e-07 -343.7574 0 Loop time of 0.306984 on 1 procs for 646 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.756482364 -343.757402249 -343.757402249 Force two-norm initial, final = 0.571013 2.03491e-08 Force max component initial, final = 0.399172 5.56304e-09 Final line search alpha, max atom move = 1 5.56304e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2283 | 0.2283 | 0.2283 | 0.0 | 74.37 Neigh | 0.025826 | 0.025826 | 0.025826 | 0.0 | 8.41 Comm | 0.013488 | 0.013488 | 0.013488 | 0.0 | 4.39 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.09 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.21 Other | | 0.03845 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 945741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945741 -343.73069 -343.73069 68.44881 -71.099401 106.27811 170.16772 -343.73069 0 945800 -343.7309 -343.7309 -1.9594457 -4.1818314 0.79088091 -2.4873867 -343.7309 0 945900 -343.73091 -343.73091 -5.3092135 -0.63579107 -9.1011273 -6.1907221 -343.73091 0 946000 -343.73091 -343.73091 -0.24488568 0.17578382 -0.32167487 -0.58876599 -343.73091 0 946100 -343.73091 -343.73091 0.0063854373 -0.0045567343 0.023121565 0.00059148137 -343.73091 0 946200 -343.73091 -343.73091 0.00082382234 0.0076349312 -0.0016896034 -0.0034738608 -343.73091 0 946300 -343.73091 -343.73091 0.00073311657 0.00063941361 0.0005473918 0.0010125443 -343.73091 0 946400 -343.73091 -343.73091 0.00051730385 0.0011603341 0.00019127472 0.00020030276 -343.73091 0 946500 -343.73091 -343.73091 5.5527163e-07 9.6979118e-06 2.3338945e-06 -1.0365991e-05 -343.73091 0 946600 -343.73091 -343.73091 -3.3127023e-09 -1.8774409e-08 3.8667584e-09 4.969544e-09 -343.73091 0 946671 -343.73091 -343.73091 4.2240541e-09 5.919344e-09 6.6755726e-09 7.7245754e-11 -343.73091 0 Loop time of 0.763816 on 1 procs for 930 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.730687094 -343.730909341 -343.730909341 Force two-norm initial, final = 0.266686 1.11634e-11 Force max component initial, final = 0.210744 8.26743e-12 Final line search alpha, max atom move = 1 8.26743e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59993 | 0.59993 | 0.59993 | 0.0 | 78.54 Neigh | 0.013861 | 0.013861 | 0.013861 | 0.0 | 1.81 Comm | 0.04251 | 0.04251 | 0.04251 | 0.0 | 5.57 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.05 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.13 Other | | 0.1062 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 946671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946671 -343.7403 -343.7403 11.447658 20.243783 -54.784639 68.883831 -343.7403 0 946700 -343.74034 -343.74034 -3.2004562 -4.9549106 -0.47885615 -4.1676018 -343.74034 0 946800 -343.74034 -343.74034 0.063289208 0.11619051 0.094736303 -0.021059186 -343.74034 0 946900 -343.74034 -343.74034 -0.31572938 -0.71542579 -0.18182984 -0.049932528 -343.74034 0 947000 -343.74034 -343.74034 -0.1941484 0.0603459 -0.17674182 -0.46604927 -343.74034 0 947100 -343.74034 -343.74034 -0.096226035 0.049579282 -0.034946691 -0.3033107 -343.74034 0 947200 -343.74034 -343.74034 0.042213928 0.019707509 0.052715019 0.054219256 -343.74034 0 947300 -343.74034 -343.74034 -0.00049279563 -0.00084978361 0.0021096987 -0.0027383019 -343.74034 0 947395 -343.74034 -343.74034 0.0026854302 0.0049967649 0.0023490379 0.00071048777 -343.74034 0 Loop time of 0.596384 on 1 procs for 724 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.74030145 -343.740343764 -343.740343764 Force two-norm initial, final = 0.113293 1.03305e-05 Force max component initial, final = 0.0853167 6.18863e-06 Final line search alpha, max atom move = 1 6.18863e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47899 | 0.47899 | 0.47899 | 0.0 | 80.32 Neigh | 0.005244 | 0.005244 | 0.005244 | 0.0 | 0.88 Comm | 0.012246 | 0.012246 | 0.012246 | 0.0 | 2.05 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.04 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.10 Other | | 0.09905 | | | 16.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 947395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947395 -343.78108 -343.78108 -86.749977 51.479738 -249.85673 -61.872941 -343.78108 0 947400 -343.78115 -343.78115 -53.259936 -0.033722562 -126.90928 -32.836808 -343.78115 0 947500 -343.78142 -343.78142 3.6291794 1.1431237 5.2400627 4.5043518 -343.78142 0 947600 -343.78143 -343.78143 0.35222304 0.38801699 0.25803157 0.41062056 -343.78143 0 947700 -343.78143 -343.78143 -0.1622489 -0.061564453 -0.34374933 -0.081432913 -343.78143 0 947800 -343.78143 -343.78143 -0.015220713 0.01873062 -0.079230786 0.014838027 -343.78143 0 947900 -343.78143 -343.78143 0.0045797286 0.0033283483 0.0053973542 0.0050134832 -343.78143 0 948000 -343.78143 -343.78143 -0.0004826898 -0.00031421855 6.8608429e-05 -0.0012024593 -343.78143 0 948100 -343.78143 -343.78143 5.0276683e-07 4.8444421e-07 5.2309897e-07 5.0075731e-07 -343.78143 0 948200 -343.78143 -343.78143 -8.4811397e-09 -7.8450896e-09 -1.0840187e-08 -6.7581428e-09 -343.78143 0 948258 -343.78143 -343.78143 9.6100793e-10 -2.442504e-09 6.6049149e-10 4.6650363e-09 -343.78143 0 Loop time of 0.755815 on 1 procs for 863 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.781079922 -343.781428282 -343.781428282 Force two-norm initial, final = 0.331465 9.21055e-12 Force max component initial, final = 0.309465 5.77732e-12 Final line search alpha, max atom move = 1 5.77732e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62449 | 0.62449 | 0.62449 | 0.0 | 82.62 Neigh | 0.0077105 | 0.0077105 | 0.0077105 | 0.0 | 1.02 Comm | 0.049052 | 0.049052 | 0.049052 | 0.0 | 6.49 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.04 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.12 Other | | 0.07332 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 948258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948258 -343.83964 -343.83964 -255.98378 -39.82795 -485.38729 -242.73611 -343.83964 0 948300 -343.84072 -343.84072 2.6221893 7.9875635 8.7527401 -8.8737357 -343.84072 0 948400 -343.84074 -343.84074 -0.48937511 -0.40610291 -1.357106 0.29508361 -343.84074 0 948500 -343.84074 -343.84074 0.026710003 0.0076600617 0.00044768182 0.072022266 -343.84074 0 948600 -343.84074 -343.84074 0.0026735012 0.0035819149 0.019177123 -0.014738534 -343.84074 0 948680 -343.84074 -343.84074 -0.00065261688 0.0022150777 0.0017467372 -0.0059196656 -343.84074 0 Loop time of 0.197911 on 1 procs for 422 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 = -343.83963972 -343.840741942 -343.840741942 Force two-norm initial, final = 0.684262 1.38624e-05 Force max component initial, final = 0.601127 7.32949e-06 Final line search alpha, max atom move = 1 7.32949e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.152 | 0.152 | 0.152 | 0.0 | 76.80 Neigh | 0.01301 | 0.01301 | 0.01301 | 0.0 | 6.57 Comm | 0.0080075 | 0.0080075 | 0.0080075 | 0.0 | 4.05 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.06 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.23 Other | | 0.02433 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 948680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948680 -343.90281 -343.90281 -346.66272 -90.717533 -609.83454 -339.43609 -343.90281 0 948700 -343.90436 -343.90436 -8.5864431 -16.247967 -22.63345 13.122087 -343.90436 0 948800 -343.90446 -343.90446 -3.7147315 -5.1292712 -2.1988138 -3.8161097 -343.90446 0 948900 -343.90447 -343.90447 -0.11248808 -0.23714758 -0.94534269 0.84502603 -343.90447 0 949000 -343.90447 -343.90447 -0.2314132 -0.30075403 -0.26406361 -0.12942198 -343.90447 0 949100 -343.90447 -343.90447 -0.0040772416 0.050573646 -0.18614103 0.12333565 -343.90447 0 949200 -343.90447 -343.90447 0.00010471475 0.064258437 -0.11726678 0.053322489 -343.90447 0 949300 -343.90447 -343.90447 0.00093273072 0.0012376229 0.0015835218 -2.2952548e-05 -343.90447 0 949400 -343.90447 -343.90447 1.5434832e-06 -3.616176e-06 7.8457987e-06 4.0082686e-07 -343.90447 0 949500 -343.90447 -343.90447 -8.266396e-09 -2.8818821e-08 1.1452914e-08 -7.4332813e-09 -343.90447 0 949600 -343.90447 -343.90447 3.6166008e-08 2.5050664e-08 4.7493191e-08 3.5954169e-08 -343.90447 0 949700 -343.90447 -343.90447 -2.2897003e-09 7.8810816e-09 -1.2467237e-08 -2.2829452e-09 -343.90447 0 949727 -343.90447 -343.90447 2.3275775e-09 2.2053735e-09 3.1516028e-09 1.6257563e-09 -343.90447 0 Loop time of 0.485672 on 1 procs for 1047 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 = -343.902806962 -343.904466834 -343.904466834 Force two-norm initial, final = 0.883784 5.40931e-12 Force max component initial, final = 0.755065 3.90267e-12 Final line search alpha, max atom move = 1 3.90267e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38924 | 0.38924 | 0.38924 | 0.0 | 80.15 Neigh | 0.014737 | 0.014737 | 0.014737 | 0.0 | 3.03 Comm | 0.018742 | 0.018742 | 0.018742 | 0.0 | 3.86 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.06 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.20 Other | | 0.06169 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 949727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949727 -343.96141 -343.96141 -324.16681 -49.896476 -592.27192 -330.33204 -343.96141 0 949800 -343.96295 -343.96295 15.638923 16.322804 13.815019 16.778945 -343.96295 0 949900 -343.96296 -343.96296 0.49280221 0.55325006 -1.195552 2.1207085 -343.96296 0 950000 -343.96296 -343.96296 0.033756226 0.14376461 -0.0067997878 -0.035696144 -343.96296 0 950100 -343.96296 -343.96296 0.00034004758 -3.9558802e-05 0.0013350988 -0.0002753972 -343.96296 0 950193 -343.96296 -343.96296 -0.0003070058 -7.3950437e-05 -0.00048314725 -0.00036391972 -343.96296 0 Loop time of 0.250161 on 1 procs for 466 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.961413637 -343.962964019 -343.962964019 Force two-norm initial, final = 0.853678 7.76689e-07 Force max component initial, final = 0.733094 5.98126e-07 Final line search alpha, max atom move = 1 5.98126e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18923 | 0.18923 | 0.18923 | 0.0 | 75.64 Neigh | 0.014215 | 0.014215 | 0.014215 | 0.0 | 5.68 Comm | 0.010262 | 0.010262 | 0.010262 | 0.0 | 4.10 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.07 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.20 Other | | 0.03578 | | | 14.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 950193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950193 -344.00945 -344.00945 -247.13257 29.405439 -506.08031 -264.72282 -344.00945 0 950200 -344.01038 -344.01038 -102.60177 -198.17016 -120.89911 11.263962 -344.01038 0 950300 -344.01051 -344.01051 -2.2608536 -3.0109297 -1.2554751 -2.5161559 -344.01051 0 950400 -344.01051 -344.01051 0.30931023 -0.345982 0.68913115 0.58478155 -344.01051 0 950500 -344.01051 -344.01051 0.22622549 -0.55830664 0.6777062 0.55927692 -344.01051 0 950600 -344.01051 -344.01051 0.1257025 0.38997569 -0.33146765 0.31859945 -344.01051 0 950700 -344.01051 -344.01051 -0.0094335365 -0.0040188722 -0.081799657 0.057517919 -344.01051 0 950800 -344.01051 -344.01051 0.00039826162 0.00062559826 0.0082519591 -0.0076827725 -344.01051 0 950900 -344.01051 -344.01051 -8.3832153e-06 -8.361493e-05 -0.00054328233 0.00060174762 -344.01051 0 951000 -344.01051 -344.01051 1.0212538e-05 1.378845e-05 5.1957431e-06 1.165342e-05 -344.01051 0 951100 -344.01051 -344.01051 -3.8687165e-09 -2.0186115e-08 5.7364444e-09 2.8435212e-09 -344.01051 0 951195 -344.01051 -344.01051 8.9074333e-10 7.6106526e-10 4.4759078e-10 1.4635739e-09 -344.01051 0 Loop time of 0.502982 on 1 procs for 1002 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 = -344.009445463 -344.010512032 -344.010512032 Force two-norm initial, final = 0.717147 2.71248e-12 Force max component initial, final = 0.626233 1.8107e-12 Final line search alpha, max atom move = 1 1.8107e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4004 | 0.4004 | 0.4004 | 0.0 | 79.61 Neigh | 0.019421 | 0.019421 | 0.019421 | 0.0 | 3.86 Comm | 0.019757 | 0.019757 | 0.019757 | 0.0 | 3.93 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.06 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.21 Other | | 0.06209 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 951195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951195 -344.0427 -344.0427 -161.73087 99.263361 -405.32114 -179.13483 -344.0427 0 951200 -344.04286 -344.04286 -89.066254 21.133198 -172.84862 -115.48334 -344.04286 0 951300 -344.04327 -344.04327 2.5934619 1.7858363 3.1222303 2.8723189 -344.04327 0 951400 -344.04328 -344.04328 0.16601926 0.044096385 0.0067699191 0.44719147 -344.04328 0 951500 -344.04328 -344.04328 0.068271294 0.1069418 -0.040140086 0.13801217 -344.04328 0 951600 -344.04328 -344.04328 0.43150645 0.55258157 0.13022835 0.61170945 -344.04328 0 951681 -344.04328 -344.04328 -0.025584064 -0.064997211 0.0015948408 -0.013349822 -344.04328 0 Loop time of 0.220184 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 = -344.042696302 -344.043275276 -344.043275276 Force two-norm initial, final = 0.56769 9.45008e-05 Force max component initial, final = 0.501444 8.0379e-05 Final line search alpha, max atom move = 1 8.0379e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17358 | 0.17358 | 0.17358 | 0.0 | 78.83 Neigh | 0.0098662 | 0.0098662 | 0.0098662 | 0.0 | 4.48 Comm | 0.008826 | 0.008826 | 0.008826 | 0.0 | 4.01 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.05 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.19 Other | | 0.02739 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 951681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951681 -344.05868 -344.05868 -74.202422 160.34865 -299.83722 -83.118693 -344.05868 0 951700 -344.05889 -344.05889 -18.262056 -2.2427823 -16.218072 -36.325314 -344.05889 0 951800 -344.0589 -344.0589 1.8776053 1.1424709 1.6687911 2.821554 -344.0589 0 951900 -344.0589 -344.0589 0.079489493 0.037092029 -0.18152045 0.3828969 -344.0589 0 952000 -344.0589 -344.0589 -0.078648187 0.017384835 -0.12827934 -0.12505005 -344.0589 0 952100 -344.0589 -344.0589 -0.06310464 -0.038143618 -0.098376121 -0.05279418 -344.0589 0 952200 -344.0589 -344.0589 -0.001709424 -0.0056699026 0.0062876125 -0.0057459819 -344.0589 0 952300 -344.0589 -344.0589 -3.142701e-05 0.00014183558 -5.3987904e-05 -0.0001821287 -344.0589 0 952310 -344.0589 -344.0589 -3.2646264e-05 -2.3924383e-05 -4.4088939e-05 -2.9925471e-05 -344.0589 0 Loop time of 0.411427 on 1 procs for 629 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.058676516 -344.058898102 -344.058898102 Force two-norm initial, final = 0.435152 8.03098e-08 Force max component initial, final = 0.37089 5.45507e-08 Final line search alpha, max atom move = 1 5.45507e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35013 | 0.35013 | 0.35013 | 0.0 | 85.10 Neigh | 0.0069277 | 0.0069277 | 0.0069277 | 0.0 | 1.68 Comm | 0.012596 | 0.012596 | 0.012596 | 0.0 | 3.06 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.08 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.16 Other | | 0.04079 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 952310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952310 -344.0554 -344.0554 45.227457 295.51426 -220.88065 61.048768 -344.0554 0 952400 -344.05564 -344.05564 -0.64260296 -0.18936385 -0.82326616 -0.91517886 -344.05564 0 952500 -344.05564 -344.05564 -0.044501559 -0.20421319 0.06196403 0.0087444847 -344.05564 0 952600 -344.05564 -344.05564 -0.077898565 0.20809605 0.22115029 -0.66294203 -344.05564 0 952700 -344.05564 -344.05564 0.049500534 0.057574508 0.049152362 0.041774731 -344.05564 0 952800 -344.05564 -344.05564 -0.03230262 -0.017846238 -0.059506968 -0.019554654 -344.05564 0 952900 -344.05564 -344.05564 0.010075666 -0.026620004 0.093145009 -0.036298007 -344.05564 0 953000 -344.05564 -344.05564 -0.015860369 -0.0077494564 -0.019893919 -0.019937733 -344.05564 0 953100 -344.05564 -344.05564 -0.00041230556 -0.0011605148 -0.00549357 0.0054171681 -344.05564 0 953200 -344.05564 -344.05564 -2.2659576e-06 -1.0281378e-05 2.694932e-06 7.885734e-07 -344.05564 0 953300 -344.05564 -344.05564 5.7890913e-09 7.807805e-09 1.7256204e-08 -7.6967352e-09 -344.05564 0 953342 -344.05564 -344.05564 -1.1842252e-09 -1.3414479e-09 2.8673089e-09 -5.0785366e-09 -344.05564 0 Loop time of 0.469757 on 1 procs for 1032 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 = -344.055396226 -344.055637728 -344.055637728 Force two-norm initial, final = 0.464801 2.04153e-11 Force max component initial, final = 0.365517 6.28169e-12 Final line search alpha, max atom move = 1 6.28169e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38196 | 0.38196 | 0.38196 | 0.0 | 81.31 Neigh | 0.0039999 | 0.0039999 | 0.0039999 | 0.0 | 0.85 Comm | 0.018918 | 0.018918 | 0.018918 | 0.0 | 4.03 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.06 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.21 Other | | 0.06358 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 953342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953342 -344.02709 -344.02709 241.45398 559.02952 -175.47376 340.80617 -344.02709 0 953400 -344.02875 -344.02875 -8.9140856 -7.3547615 2.7743834 -22.161879 -344.02875 0 953500 -344.02877 -344.02877 -0.21041721 0.74322368 -0.20028035 -1.1741949 -344.02877 0 953600 -344.02877 -344.02877 1.2941199 2.8636339 1.142384 -0.12365814 -344.02877 0 953672 -344.02878 -344.02878 -0.0098661789 0.03978295 -0.022475914 -0.046905572 -344.02878 0 Loop time of 0.247102 on 1 procs for 330 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.027088467 -344.028776132 -344.028776132 Force two-norm initial, final = 0.852996 8.12577e-05 Force max component initial, final = 0.691473 5.80247e-05 Final line search alpha, max atom move = 1 5.80247e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19102 | 0.19102 | 0.19102 | 0.0 | 77.30 Neigh | 0.016989 | 0.016989 | 0.016989 | 0.0 | 6.88 Comm | 0.0073979 | 0.0073979 | 0.0073979 | 0.0 | 2.99 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.03 Modify | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.12 Other | | 0.03132 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 953672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953672 -343.96802 -343.96802 478.90627 863.44091 -135.19182 708.46972 -343.96802 0 953700 -343.97272 -343.97272 -32.075146 -46.755171 14.328603 -63.79887 -343.97272 0 953800 -343.97289 -343.97289 -8.1177951 -14.677303 0.28777083 -9.9638528 -343.97289 0 953900 -343.9729 -343.9729 1.8349023 -0.30100808 2.6398516 3.1658633 -343.9729 0 954000 -343.9729 -343.9729 -0.010161705 -0.030454613 -0.0073555563 0.0073250549 -343.9729 0 954100 -343.9729 -343.9729 -0.00065615141 -0.00039327748 -0.00079439305 -0.0007807837 -343.9729 0 954200 -343.9729 -343.9729 -4.9290915e-07 9.6184963e-06 9.8252997e-06 -2.0922523e-05 -343.9729 0 954201 -343.9729 -343.9729 5.4080925e-07 -2.6510052e-06 -1.7686008e-06 6.0420337e-06 -343.9729 0 Loop time of 0.315194 on 1 procs for 529 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.968024701 -343.97289956 -343.97289956 Force two-norm initial, final = 1.41984 1.81765e-08 Force max component initial, final = 1.06818 7.47622e-09 Final line search alpha, max atom move = 1 7.47622e-09 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23662 | 0.23662 | 0.23662 | 0.0 | 75.07 Neigh | 0.031249 | 0.031249 | 0.031249 | 0.0 | 9.91 Comm | 0.012818 | 0.012818 | 0.012818 | 0.0 | 4.07 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.08 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.17 Other | | 0.03372 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954201 -343.87889 -343.87889 666.64201 1074.8744 -90.39436 1015.446 -343.87889 0 954300 -343.88767 -343.88767 4.036316 14.344146 -6.905984 4.6707856 -343.88767 0 954400 -343.88774 -343.88774 -0.20569291 0.27627478 0.35700139 -1.2503549 -343.88774 0 954500 -343.88775 -343.88775 -0.49118657 -0.24856907 -2.0049558 0.77996516 -343.88775 0 954600 -343.88775 -343.88775 0.057845677 -0.78243417 1.1139612 -0.15799 -343.88775 0 954700 -343.88775 -343.88775 -0.056357144 -0.39702738 0.07578792 0.15216803 -343.88775 0 954800 -343.88775 -343.88775 -1.1333243e-05 -0.00015165008 0.00017488149 -5.7231139e-05 -343.88775 0 954900 -343.88775 -343.88775 2.17936e-06 -7.3602116e-06 1.3474396e-05 4.238957e-07 -343.88775 0 955000 -343.88775 -343.88775 -1.4341394e-08 -1.9862225e-08 -9.6903965e-09 -1.3471561e-08 -343.88775 0 955058 -343.88775 -343.88775 -4.1606784e-09 -1.2846793e-08 -5.294643e-09 5.6594009e-09 -343.88775 0 Loop time of 0.603175 on 1 procs for 857 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.878886177 -343.887749605 -343.887749605 Force two-norm initial, final = 1.87364 1.91869e-11 Force max component initial, final = 1.33018 1.58939e-11 Final line search alpha, max atom move = 1 1.58939e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43731 | 0.43731 | 0.43731 | 0.0 | 72.50 Neigh | 0.038447 | 0.038447 | 0.038447 | 0.0 | 6.37 Comm | 0.01992 | 0.01992 | 0.01992 | 0.0 | 3.30 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.04 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.14 Other | | 0.1064 | | | 17.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2508 ave 2508 max 2508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 142 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955058 -343.76888 -343.76888 690.18697 989.09123 -72.655275 1154.1249 -343.76888 0 955100 -343.77955 -343.77955 33.067069 -34.877037 120.51588 13.56237 -343.77955 0 955200 -343.7798 -343.7798 5.1911543 10.311397 1.3622542 3.899812 -343.7798 0 955300 -343.77981 -343.77981 -1.2624114 0.73960677 -1.4891806 -3.0376603 -343.77981 0 955400 -343.77981 -343.77981 -0.4129179 -0.58332965 -0.72911506 0.073691012 -343.77981 0 955500 -343.77981 -343.77981 -0.001558263 -0.02295433 0.05222959 -0.03395005 -343.77981 0 955600 -343.77981 -343.77981 -0.013112876 -0.010249545 -0.027667131 -0.0014219512 -343.77981 0 955700 -343.77981 -343.77981 -0.0385952 -0.065985928 -0.02957264 -0.020227031 -343.77981 0 955800 -343.77981 -343.77981 -0.00057910646 -0.00051121423 -0.00062426701 -0.00060183814 -343.77981 0 955900 -343.77981 -343.77981 -1.5362357e-07 -8.7592066e-07 -8.9863538e-07 1.3136853e-06 -343.77981 0 956000 -343.77981 -343.77981 5.6010185e-09 5.9958075e-09 3.5282631e-09 7.278985e-09 -343.77981 0 956100 -343.77981 -343.77981 8.6532827e-10 1.0597678e-09 6.9933383e-10 8.3688315e-10 -343.77981 0 956116 -343.77981 -343.77981 -4.75202e-10 -1.2164765e-10 -6.8865149e-10 -6.1530688e-10 -343.77981 0 Loop time of 0.970783 on 1 procs for 1058 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.768877598 -343.779811861 -343.779811861 Force two-norm initial, final = 1.93204 1.40309e-12 Force max component initial, final = 1.42891 8.53398e-13 Final line search alpha, max atom move = 1 8.53398e-13 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78702 | 0.78702 | 0.78702 | 0.0 | 81.07 Neigh | 0.029422 | 0.029422 | 0.029422 | 0.0 | 3.03 Comm | 0.022413 | 0.022413 | 0.022413 | 0.0 | 2.31 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.04 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.12 Other | | 0.1304 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 95 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956116 -343.64715 -343.64715 365.5407 241.89581 -102.26694 956.99322 -343.64715 0 956200 -343.6549 -343.6549 26.308975 -37.691112 74.77652 41.841516 -343.6549 0 956300 -343.65502 -343.65502 0.30740444 0.18402015 0.017290001 0.72090318 -343.65502 0 956400 -343.65502 -343.65502 -1.7581002 -0.59027959 -2.5486455 -2.1353755 -343.65502 0 956500 -343.65502 -343.65502 -0.29509488 -0.45201502 -0.166645 -0.26662461 -343.65502 0 956600 -343.65502 -343.65502 -0.091689007 0.037517661 -0.17524602 -0.13733866 -343.65502 0 956700 -343.65502 -343.65502 -0.020457052 -0.071766687 0.019488918 -0.0090933855 -343.65502 0 956800 -343.65502 -343.65502 -0.0045336266 0.003258296 -0.011643321 -0.005215855 -343.65502 0 956900 -343.65502 -343.65502 0.0010305628 0.00086843132 0.0011096466 0.0011136104 -343.65502 0 957000 -343.65502 -343.65502 2.0103851e-06 3.0767849e-06 9.1942487e-07 2.0349454e-06 -343.65502 0 957100 -343.65502 -343.65502 -5.3957649e-08 -7.5176296e-08 -3.4324506e-08 -5.2372144e-08 -343.65502 0 957128 -343.65502 -343.65502 9.59125e-10 4.3752992e-10 3.7388252e-09 -1.2989801e-09 -343.65502 0 Loop time of 0.619336 on 1 procs for 1012 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.647146724 -343.655023457 -343.655023457 Force two-norm initial, final = 1.28148 9.17134e-12 Force max component initial, final = 1.18546 4.63344e-12 Final line search alpha, max atom move = 1 4.63344e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42514 | 0.42514 | 0.42514 | 0.0 | 68.64 Neigh | 0.082148 | 0.082148 | 0.082148 | 0.0 | 13.26 Comm | 0.0393 | 0.0393 | 0.0393 | 0.0 | 6.35 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.04 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.18 Other | | 0.07137 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 131 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 : 957128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957128 -343.51258 -343.51258 -84.61292 -730.61702 -153.39899 630.17724 -343.51258 0 957200 -343.51626 -343.51626 6.6535081 -3.9543266 25.070322 -1.1554713 -343.51626 0 957300 -343.51631 -343.51631 -2.4221516 0.2619747 -10.0082 2.4797701 -343.51631 0 957400 -343.51631 -343.51631 -1.2955498 -0.62972552 -1.8281022 -1.4288218 -343.51631 0 957500 -343.51631 -343.51631 -0.0049295096 -0.002129501 -0.0079705939 -0.0046884341 -343.51631 0 957566 -343.51631 -343.51631 9.0690665e-05 -0.0014109563 0.0016999775 -1.6949198e-05 -343.51631 0 Loop time of 0.261387 on 1 procs for 438 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 = -343.512575512 -343.516313886 -343.516313886 Force two-norm initial, final = 1.23305 4.61133e-06 Force max component initial, final = 0.905297 2.10589e-06 Final line search alpha, max atom move = 1 2.10589e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18609 | 0.18609 | 0.18609 | 0.0 | 71.19 Neigh | 0.0314 | 0.0314 | 0.0314 | 0.0 | 12.01 Comm | 0.012354 | 0.012354 | 0.012354 | 0.0 | 4.73 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.06 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.21 Other | | 0.03084 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 957566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957566 -343.36755 -343.36755 -221.41993 -1075.7827 -161.766 573.28888 -343.36755 0 957600 -343.37063 -343.37063 -1.523469 57.911592 9.3106246 -71.792623 -343.37063 0 957700 -343.37076 -343.37076 -13.28151 -9.7237979 -24.97757 -5.1431616 -343.37076 0 957800 -343.37077 -343.37077 0.32234337 -1.1315542 1.6347864 0.46379789 -343.37077 0 957900 -343.37078 -343.37078 -0.2072993 -0.29286691 -0.15749146 -0.17153953 -343.37078 0 958000 -343.37078 -343.37078 0.010034016 0.019765612 0.014626329 -0.0042898931 -343.37078 0 958100 -343.37078 -343.37078 0.0016425471 -0.0088013468 0.0089444082 0.0047845799 -343.37078 0 958200 -343.37078 -343.37078 0.0046919343 0.0090818628 -0.0013511746 0.0063451147 -343.37078 0 958300 -343.37078 -343.37078 4.9538796e-05 -0.0016020689 -0.00019854099 0.0019492263 -343.37078 0 958400 -343.37078 -343.37078 -1.4789016e-08 4.5524012e-08 -1.3819815e-07 4.8307094e-08 -343.37078 0 958500 -343.37078 -343.37078 1.1701573e-09 2.3977237e-09 -3.7966367e-10 1.4924118e-09 -343.37078 0 958555 -343.37078 -343.37078 -7.2444024e-10 -3.3275177e-09 1.1886457e-09 -3.4448708e-11 -343.37078 0 Loop time of 0.500496 on 1 procs for 989 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 = -343.367546516 -343.370775696 -343.370775696 Force two-norm initial, final = 1.53703 5.04949e-12 Force max component initial, final = 1.33285 4.12588e-12 Final line search alpha, max atom move = 1 4.12588e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37994 | 0.37994 | 0.37994 | 0.0 | 75.91 Neigh | 0.030301 | 0.030301 | 0.030301 | 0.0 | 6.05 Comm | 0.024852 | 0.024852 | 0.024852 | 0.0 | 4.97 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.06 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.20 Other | | 0.06409 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 958555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958555 -343.2255 -343.2255 -70.127255 -835.52492 -120.70796 745.85112 -343.2255 0 958600 -343.22973 -343.22973 23.33186 27.404839 46.284697 -3.6939545 -343.22973 0 958700 -343.22991 -343.22991 -22.526515 13.404402 -53.10934 -27.874608 -343.22991 0 958800 -343.22992 -343.22992 1.6250952 -0.22925784 3.896358 1.2081853 -343.22992 0 958900 -343.22992 -343.22992 0.37629518 0.33100932 0.61436642 0.18350981 -343.22992 0 959000 -343.22992 -343.22992 0.012933827 0.046174769 0.021535949 -0.028909237 -343.22992 0 959036 -343.22992 -343.22992 -0.015201725 -0.053144923 -0.0030339143 0.010573663 -343.22992 0 Loop time of 0.368417 on 1 procs for 481 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.22550439 -343.229918714 -343.229918714 Force two-norm initial, final = 1.41836 6.87136e-05 Force max component initial, final = 1.03496 6.58782e-05 Final line search alpha, max atom move = 1 6.58782e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26008 | 0.26008 | 0.26008 | 0.0 | 70.59 Neigh | 0.027647 | 0.027647 | 0.027647 | 0.0 | 7.50 Comm | 0.042362 | 0.042362 | 0.042362 | 0.0 | 11.50 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.05 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.13 Other | | 0.03769 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8527 ave 8527 max 8527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8527 Ave neighs/atom = 73.5086 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 : 959036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959036 -343.23463 -343.23463 -5.4166948 10.897112 7.8541551 -35.001352 -343.23463 0 959100 -343.23464 -343.23464 1.9328035 1.4133296 2.3544195 2.0306614 -343.23464 0 959200 -343.23464 -343.23464 0.43579249 0.17076565 0.27985509 0.85675673 -343.23464 0 959300 -343.23464 -343.23464 -0.27377733 -0.20206541 -0.4299017 -0.18936488 -343.23464 0 959400 -343.23464 -343.23464 -0.25795504 -0.30177141 -0.23549742 -0.23659628 -343.23464 0 959445 -343.23464 -343.23464 -0.0037289278 0.0026026434 0.0076414027 -0.02143083 -343.23464 0 Loop time of 0.180694 on 1 procs for 409 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.234629096 -343.234638087 -343.234638087 Force two-norm initial, final = 0.0478236 2.86011e-05 Force max component initial, final = 0.043354 2.65454e-05 Final line search alpha, max atom move = 1 2.65454e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14707 | 0.14707 | 0.14707 | 0.0 | 81.39 Neigh | 0.0028348 | 0.0028348 | 0.0028348 | 0.0 | 1.57 Comm | 0.0069838 | 0.0069838 | 0.0069838 | 0.0 | 3.86 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.07 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.20 Other | | 0.02332 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8527 ave 8527 max 8527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8527 Ave neighs/atom = 73.5086 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 : 959445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959445 -343.10369 -343.10369 80.542027 -560.98567 -67.461696 870.07345 -343.10369 0 959500 -343.10891 -343.10891 14.568927 5.8068634 17.518662 20.381256 -343.10891 0 959600 -343.1091 -343.1091 16.153207 9.3586096 29.725126 9.3758862 -343.1091 0 959700 -343.10911 -343.10911 2.8744269 7.2285617 2.5282118 -1.1334927 -343.10911 0 959800 -343.10911 -343.10911 0.14339987 0.083125133 0.17269246 0.174382 -343.10911 0 959900 -343.10911 -343.10911 0.15220204 0.22589748 0.014051195 0.21665745 -343.10911 0 960000 -343.10911 -343.10911 0.13267454 -0.036934631 0.27807147 0.15688678 -343.10911 0 960100 -343.10911 -343.10911 0.04025646 0.031680255 0.024904892 0.064184234 -343.10911 0 960200 -343.10911 -343.10911 0.0069450286 0.011193055 -0.010979329 0.020621359 -343.10911 0 960300 -343.10911 -343.10911 0.0023852981 0.029122742 0.037890079 -0.059856926 -343.10911 0 960400 -343.10911 -343.10911 0.0064135306 -0.0023335986 0.005368488 0.016205702 -343.10911 0 960500 -343.10911 -343.10911 -0.0014028228 -0.0056000268 0.0046608693 -0.0032693108 -343.10911 0 960600 -343.10911 -343.10911 9.9965402e-06 -9.1487469e-05 -0.00017354021 0.0002950173 -343.10911 0 960700 -343.10911 -343.10911 1.1747428e-07 9.950749e-08 4.5635266e-08 2.0728009e-07 -343.10911 0 960800 -343.10911 -343.10911 3.2338455e-09 3.6914771e-09 4.0893558e-09 1.9207035e-09 -343.10911 0 960803 -343.10911 -343.10911 -3.4763038e-08 -5.6641087e-08 -2.8973479e-08 -1.8674548e-08 -343.10911 0 Loop time of 0.795013 on 1 procs for 1358 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.103685121 -343.109113439 -343.109113439 Force two-norm initial, final = 1.31711 8.22965e-11 Force max component initial, final = 1.0777 7.02024e-11 Final line search alpha, max atom move = 1 7.02024e-11 Iterations, force evaluations = 1358 2716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63382 | 0.63382 | 0.63382 | 0.0 | 79.72 Neigh | 0.022971 | 0.022971 | 0.022971 | 0.0 | 2.89 Comm | 0.027654 | 0.027654 | 0.027654 | 0.0 | 3.48 Output | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.06 Modify | 0.0013394 | 0.0013394 | 0.0013394 | 0.0 | 0.17 Other | | 0.1087 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8539 ave 8539 max 8539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8539 Ave neighs/atom = 73.6121 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 : 960803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960803 -342.99997 -342.99997 172.37243 -354.67543 -24.186741 895.97945 -342.99997 0 960900 -343.00541 -343.00541 -1.9503448 -13.051317 27.843116 -20.642834 -343.00541 0 961000 -343.00549 -343.00549 -0.20824472 -0.29787518 -0.22517136 -0.10168762 -343.00549 0 961100 -343.00549 -343.00549 0.48519339 -0.032131386 0.97941356 0.50829801 -343.00549 0 961200 -343.00549 -343.00549 -0.059710684 -0.084757203 -0.04942593 -0.044948918 -343.00549 0 961300 -343.00549 -343.00549 -0.022294822 -0.021765407 -0.015710375 -0.029408684 -343.00549 0 961400 -343.00549 -343.00549 -0.0012002285 -0.0020656996 -0.0026789953 0.0011440095 -343.00549 0 961500 -343.00549 -343.00549 -0.00025478579 -0.00018964652 1.3366372e-05 -0.00058807722 -343.00549 0 961600 -343.00549 -343.00549 -4.5699126e-08 5.3172871e-08 8.9454273e-08 -2.7972452e-07 -343.00549 0 961700 -343.00549 -343.00549 4.0502493e-09 3.0310268e-09 7.2025622e-09 1.9171588e-09 -343.00549 0 961756 -343.00549 -343.00549 -1.5071799e-09 -2.3655564e-10 -1.355012e-09 -2.9299722e-09 -343.00549 0 Loop time of 0.487405 on 1 procs for 953 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 = -342.999968506 -343.005489982 -343.005489982 Force two-norm initial, final = 1.22964 4.36062e-12 Force max component initial, final = 1.10992 3.62878e-12 Final line search alpha, max atom move = 1 3.62878e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37798 | 0.37798 | 0.37798 | 0.0 | 77.55 Neigh | 0.029196 | 0.029196 | 0.029196 | 0.0 | 5.99 Comm | 0.019992 | 0.019992 | 0.019992 | 0.0 | 4.10 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.05 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.19 Other | | 0.05908 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 120 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961756 -342.92106 -342.92106 195.74054 -229.83191 0.69464765 816.35887 -342.92106 0 961800 -342.92527 -342.92527 -142.75041 -66.241445 -89.300336 -272.70946 -342.92527 0 961900 -342.92555 -342.92555 2.5556025 0.50576018 3.5959902 3.5650571 -342.92555 0 962000 -342.92555 -342.92555 0.31019724 -0.15752326 0.30755155 0.78056343 -342.92555 0 962100 -342.92555 -342.92555 -0.0029254055 0.76907028 0.30008573 -1.0779322 -342.92555 0 962200 -342.92555 -342.92555 -0.006184202 -0.23112236 0.095444942 0.11712481 -342.92555 0 962300 -342.92555 -342.92555 0.058108363 0.092916388 0.0075604952 0.073848205 -342.92555 0 962400 -342.92555 -342.92555 -0.072205279 -0.058404288 -0.067462565 -0.090748983 -342.92555 0 962500 -342.92555 -342.92555 -0.096343367 -0.064030262 -0.11266094 -0.1123389 -342.92555 0 962600 -342.92555 -342.92555 -0.0072531373 -0.0046023143 -0.0072816686 -0.0098754291 -342.92555 0 962700 -342.92555 -342.92555 -0.00034181067 -0.00044822603 -0.00021090542 -0.00036630057 -342.92555 0 962800 -342.92555 -342.92555 3.6743609e-06 -2.2283595e-06 2.008349e-05 -6.8320481e-06 -342.92555 0 962900 -342.92555 -342.92555 -5.8094576e-09 -7.3112807e-09 -4.2243741e-09 -5.8927179e-09 -342.92555 0 963000 -342.92555 -342.92555 3.277344e-09 5.451765e-09 3.6449139e-09 7.3535306e-10 -342.92555 0 963038 -342.92555 -342.92555 -1.7494526e-09 -2.5514649e-09 3.3375273e-09 -6.0344203e-09 -342.92555 0 Loop time of 0.719136 on 1 procs for 1282 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.92106028 -342.925552079 -342.925552079 Force two-norm initial, final = 1.08382 9.17915e-12 Force max component initial, final = 1.01152 7.47595e-12 Final line search alpha, max atom move = 1 7.47595e-12 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58147 | 0.58147 | 0.58147 | 0.0 | 80.86 Neigh | 0.027548 | 0.027548 | 0.027548 | 0.0 | 3.83 Comm | 0.026654 | 0.026654 | 0.026654 | 0.0 | 3.71 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.05 Modify | 0.001678 | 0.001678 | 0.001678 | 0.0 | 0.23 Other | | 0.08144 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 963038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963038 -342.86399 -342.86399 189.35905 -133.20136 12.518072 688.76043 -342.86399 0 963100 -342.867 -342.867 22.135385 48.781172 24.797754 -7.1727703 -342.867 0 963200 -342.86711 -342.86711 -0.98918739 -3.2800583 -0.71351944 1.0260156 -342.86711 0 963300 -342.86711 -342.86711 -0.20575966 -0.079680836 -0.64548826 0.10789011 -342.86711 0 963400 -342.86711 -342.86711 -0.092664302 0.61647251 -0.62773759 -0.26672783 -342.86711 0 963500 -342.86711 -342.86711 0.053986366 0.02978002 0.077738281 0.054440798 -342.86711 0 963600 -342.86711 -342.86711 0.0021844877 0.0031998251 0.0014331594 0.0019204786 -342.86711 0 963700 -342.86711 -342.86711 0.00024893221 -7.5905901e-05 0.00066117679 0.00016152575 -342.86711 0 963800 -342.86711 -342.86711 -4.8333877e-09 -3.5469771e-06 -3.3010606e-06 6.8335376e-06 -342.86711 0 963900 -342.86711 -342.86711 3.6677321e-09 2.4842971e-09 4.0493005e-08 -3.1974106e-08 -342.86711 0 964000 -342.86711 -342.86711 -5.3861915e-10 1.8049858e-09 2.1284581e-09 -5.5493014e-09 -342.86711 0 964008 -342.86711 -342.86711 -2.0017308e-09 -5.5704395e-10 -4.8612985e-10 -4.9620187e-09 -342.86711 0 Loop time of 0.554576 on 1 procs for 970 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.863986704 -342.8671123 -342.8671123 Force two-norm initial, final = 0.897461 6.35354e-12 Force max component initial, final = 0.853619 6.1492e-12 Final line search alpha, max atom move = 1 6.1492e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44631 | 0.44631 | 0.44631 | 0.0 | 80.48 Neigh | 0.027256 | 0.027256 | 0.027256 | 0.0 | 4.91 Comm | 0.019906 | 0.019906 | 0.019906 | 0.0 | 3.59 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.05 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.17 Other | | 0.05985 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964008 -342.82469 -342.82469 172.28065 -54.748528 20.098398 551.49207 -342.82469 0 964100 -342.82663 -342.82663 9.9244713 24.314072 19.970336 -14.510994 -342.82663 0 964200 -342.82666 -342.82666 -0.6416892 -0.56222765 -0.14968404 -1.2131559 -342.82666 0 964300 -342.82666 -342.82666 0.23850858 0.60429207 0.34167499 -0.23044133 -342.82666 0 964400 -342.82666 -342.82666 -0.033502432 0.0071912568 -0.075902601 -0.031795953 -342.82666 0 964500 -342.82666 -342.82666 -0.011385224 -0.02092888 -0.00014983803 -0.013076955 -342.82666 0 964600 -342.82666 -342.82666 -0.0026053938 -0.0022265478 -0.001815182 -0.0037744516 -342.82666 0 Loop time of 0.447956 on 1 procs for 592 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.82468593 -342.826664062 -342.826664062 Force two-norm initial, final = 0.709822 9.34551e-06 Force max component initial, final = 0.683645 4.67875e-06 Final line search alpha, max atom move = 1 4.67875e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33082 | 0.33082 | 0.33082 | 0.0 | 73.85 Neigh | 0.038371 | 0.038371 | 0.038371 | 0.0 | 8.57 Comm | 0.015117 | 0.015117 | 0.015117 | 0.0 | 3.37 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.14 Other | | 0.06288 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 964600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964600 -342.79985 -342.79985 140.68643 -3.0641259 22.630752 402.49265 -342.79985 0 964700 -342.8009 -342.8009 8.4199845 19.341514 7.1724264 -1.2539868 -342.8009 0 964800 -342.80092 -342.80092 0.60827588 0.79727479 0.28058249 0.74697036 -342.80092 0 964900 -342.80092 -342.80092 -0.47194403 1.6826114 -1.0110348 -2.0874086 -342.80092 0 965000 -342.80092 -342.80092 -0.15678928 -0.25947168 -0.088405825 -0.12249032 -342.80092 0 965100 -342.80092 -342.80092 -0.066688879 0.00052756966 -0.11191352 -0.088680687 -342.80092 0 965200 -342.80092 -342.80092 -0.024445904 -0.062686927 0.0048456485 -0.015496434 -342.80092 0 965300 -342.80092 -342.80092 -0.0066567955 0.0024670489 -0.015247963 -0.0071894729 -342.80092 0 965400 -342.80092 -342.80092 3.2029056e-06 -2.9077985e-05 5.8547104e-06 3.2831991e-05 -342.80092 0 965425 -342.80092 -342.80092 2.4627148e-05 2.6157805e-05 3.0340157e-05 1.7383481e-05 -342.80092 0 Loop time of 0.427267 on 1 procs for 825 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 = -342.799848099 -342.800923849 -342.800923849 Force two-norm initial, final = 0.516499 5.42258e-08 Force max component initial, final = 0.499037 3.76229e-08 Final line search alpha, max atom move = 1 3.76229e-08 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3282 | 0.3282 | 0.3282 | 0.0 | 76.81 Neigh | 0.029856 | 0.029856 | 0.029856 | 0.0 | 6.99 Comm | 0.017291 | 0.017291 | 0.017291 | 0.0 | 4.05 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.06 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.19 Other | | 0.05086 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965425 -342.78712 -342.78712 85.600976 11.915847 16.203661 228.68342 -342.78712 0 965500 -342.78751 -342.78751 -0.53835464 -2.2463787 -0.99490755 1.6262223 -342.78751 0 965600 -342.78752 -342.78752 -0.076357382 0.15164163 -0.19970837 -0.18100541 -342.78752 0 965700 -342.78752 -342.78752 0.5032273 -0.19113319 2.0490982 -0.34828307 -342.78752 0 965800 -342.78752 -342.78752 -0.086181077 -0.3200933 0.28307906 -0.22152899 -342.78752 0 965900 -342.78752 -342.78752 0.093411985 -0.34236283 0.12894074 0.49365805 -342.78752 0 966000 -342.78752 -342.78752 0.050428607 0.091558949 0.017857596 0.041869277 -342.78752 0 966100 -342.78752 -342.78752 0.011760677 0.015408453 0.0055612251 0.014312353 -342.78752 0 966200 -342.78752 -342.78752 -0.00078971241 -0.0004148532 -0.0012272106 -0.00072707348 -342.78752 0 966300 -342.78752 -342.78752 -8.5113433e-08 -8.8193517e-08 -6.461058e-08 -1.025362e-07 -342.78752 0 966354 -342.78752 -342.78752 1.1091371e-08 1.1200434e-08 4.107933e-10 2.1662884e-08 -342.78752 0 Loop time of 0.486776 on 1 procs for 929 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.787121455 -342.7875234 -342.7875234 Force two-norm initial, final = 0.295468 6.58751e-11 Force max component initial, final = 0.28358 2.68634e-11 Final line search alpha, max atom move = 1 2.68634e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38545 | 0.38545 | 0.38545 | 0.0 | 79.18 Neigh | 0.015805 | 0.015805 | 0.015805 | 0.0 | 3.25 Comm | 0.017162 | 0.017162 | 0.017162 | 0.0 | 3.53 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.04 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.17 Other | | 0.06732 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 966354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966354 -342.78531 -342.78531 14.56549 2.8717548 2.9188627 37.905852 -342.78531 0 966400 -342.78539 -342.78539 7.1127026 11.725329 8.8594706 0.75330786 -342.78539 0 966500 -342.78539 -342.78539 1.1691497 -2.3340644 1.8700456 3.9714678 -342.78539 0 966600 -342.78539 -342.78539 0.13402379 0.11253234 0.16348514 0.12605389 -342.78539 0 966700 -342.78539 -342.78539 -0.0022089583 -0.0091178576 0.011857877 -0.0093668943 -342.78539 0 966800 -342.78539 -342.78539 1.9354031e-05 1.7217791e-05 -1.7859135e-05 5.8703439e-05 -342.78539 0 966900 -342.78539 -342.78539 -2.9703834e-06 -2.2188507e-06 -3.1845061e-06 -3.5077934e-06 -342.78539 0 967000 -342.78539 -342.78539 8.6199671e-08 2.0789517e-07 -5.650675e-09 5.6354521e-08 -342.78539 0 967100 -342.78539 -342.78539 2.0164086e-09 -1.3215843e-09 2.0566647e-09 5.3141454e-09 -342.78539 0 967103 -342.78539 -342.78539 3.2540551e-09 -7.5982004e-10 -3.5152916e-08 4.5674901e-08 -342.78539 0 Loop time of 0.461777 on 1 procs for 749 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.785309298 -342.785394612 -342.785394612 Force two-norm initial, final = 0.0594833 7.18611e-11 Force max component initial, final = 0.0470097 5.66447e-11 Final line search alpha, max atom move = 1 5.66447e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3802 | 0.3802 | 0.3802 | 0.0 | 82.33 Neigh | 0.0099859 | 0.0099859 | 0.0099859 | 0.0 | 2.16 Comm | 0.015005 | 0.015005 | 0.015005 | 0.0 | 3.25 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.05 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.17 Other | | 0.05557 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 967103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967103 -342.79417 -342.79417 -58.376005 -10.673273 -11.664208 -152.79053 -342.79417 0 967200 -342.7944 -342.7944 -1.158287 -1.6129879 -0.79841823 -1.0634547 -342.7944 0 967300 -342.7944 -342.7944 -2.2467976 -1.5513006 -3.9623867 -1.2267056 -342.7944 0 967400 -342.7944 -342.7944 -0.0016419601 0.052882523 0.049849935 -0.10765834 -342.7944 0 967500 -342.7944 -342.7944 -0.044570572 -0.032937965 -0.068497792 -0.032275959 -342.7944 0 967600 -342.7944 -342.7944 -0.0025361975 -0.00121511 0.0032675147 -0.0096609973 -342.7944 0 967683 -342.7944 -342.7944 -5.6105974e-06 -8.9751525e-06 -1.2560866e-05 4.704226e-06 -342.7944 0 Loop time of 0.625916 on 1 procs for 580 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.794173411 -342.794399775 -342.794399775 Force two-norm initial, final = 0.199106 2.46674e-08 Force max component initial, final = 0.189489 1.55769e-08 Final line search alpha, max atom move = 1 1.55769e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48222 | 0.48222 | 0.48222 | 0.0 | 77.04 Neigh | 0.045974 | 0.045974 | 0.045974 | 0.0 | 7.35 Comm | 0.012739 | 0.012739 | 0.012739 | 0.0 | 2.04 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.10 Other | | 0.08419 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 56 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 : 967683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967683 -342.81444 -342.81444 -116.67272 -6.1333178 -20.57635 -323.30848 -342.81444 0 967700 -342.81509 -342.81509 7.3259583 10.38705 7.9774255 3.6133992 -342.81509 0 967800 -342.81519 -342.81519 1.6676807 3.7932628 3.3772478 -2.1674685 -342.81519 0 967900 -342.8152 -342.8152 0.76042856 0.82792959 0.81862709 0.63472899 -342.8152 0 968000 -342.8152 -342.8152 -1.2234985 -0.85146136 -0.62603988 -2.1929941 -342.8152 0 968100 -342.8152 -342.8152 -0.095735155 -0.073114314 -0.10991694 -0.10417421 -342.8152 0 968148 -342.8152 -342.8152 0.0060694973 0.0060103783 -0.0086040258 0.020802139 -342.8152 0 Loop time of 0.465596 on 1 procs for 465 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.814441607 -342.815196796 -342.815196796 Force two-norm initial, final = 0.415257 5.13985e-05 Force max component initial, final = 0.400938 2.57969e-05 Final line search alpha, max atom move = 1 2.57969e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34196 | 0.34196 | 0.34196 | 0.0 | 73.45 Neigh | 0.072635 | 0.072635 | 0.072635 | 0.0 | 15.60 Comm | 0.009233 | 0.009233 | 0.009233 | 0.0 | 1.98 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.09 Other | | 0.04125 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 83 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 : 968148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968148 -342.84813 -342.84813 -148.84487 34.968723 -19.981447 -461.52189 -342.84813 0 968200 -342.84959 -342.84959 -9.7932999 -1.9529728 -22.907252 -4.5196745 -342.84959 0 968300 -342.84964 -342.84964 -1.6868362 0.26823699 -2.9439444 -2.3848012 -342.84964 0 968400 -342.84965 -342.84965 -0.60059292 -0.5779166 -0.59239897 -0.63146318 -342.84965 0 968500 -342.84965 -342.84965 -0.027107308 -0.078596548 -0.09847616 0.095750785 -342.84965 0 968600 -342.84965 -342.84965 -0.11131496 -0.063195879 -0.15931479 -0.11143421 -342.84965 0 968700 -342.84965 -342.84965 -0.00050747098 0.0031092216 -0.0059165107 0.0012848761 -342.84965 0 968800 -342.84965 -342.84965 -0.02203542 -0.030276631 -0.017070744 -0.018758884 -342.84965 0 968900 -342.84965 -342.84965 0.00042820032 -2.5130407e-05 0.00043129854 0.00087843282 -342.84965 0 969000 -342.84965 -342.84965 5.6979364e-09 3.0100097e-07 2.3754638e-07 -5.2145354e-07 -342.84965 0 969100 -342.84965 -342.84965 2.9991263e-08 3.5141984e-08 2.203862e-08 3.2793186e-08 -342.84965 0 969200 -342.84965 -342.84965 7.3568084e-09 -1.61742e-08 7.7657864e-09 3.0478838e-08 -342.84965 0 969300 -342.84965 -342.84965 4.2577699e-09 1.1667149e-09 -2.0658904e-09 1.3672485e-08 -342.84965 0 969326 -342.84965 -342.84965 -5.3756993e-09 -9.1871572e-09 -5.5798486e-09 -1.360092e-09 -342.84965 0 Loop time of 0.732431 on 1 procs for 1178 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.848134034 -342.849647247 -342.849647247 Force two-norm initial, final = 0.592811 1.35852e-11 Force max component initial, final = 0.572262 1.1389e-11 Final line search alpha, max atom move = 1 1.1389e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55281 | 0.55281 | 0.55281 | 0.0 | 75.48 Neigh | 0.05778 | 0.05778 | 0.05778 | 0.0 | 7.89 Comm | 0.021219 | 0.021219 | 0.021219 | 0.0 | 2.90 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.05 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.16 Other | | 0.09913 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 969326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969326 -342.89831 -342.89831 -161.80451 106.64093 -13.12339 -578.93108 -342.89831 0 969400 -342.90067 -342.90067 13.322702 23.583 13.178072 3.2070332 -342.90067 0 969500 -342.90076 -342.90076 -12.854686 -43.539791 2.8875492 2.0881837 -342.90076 0 969600 -342.90076 -342.90076 0.37190712 0.24033234 -0.090253179 0.9656422 -342.90076 0 969700 -342.90076 -342.90076 -0.17869393 -1.0179517 0.51211223 -0.030242289 -342.90076 0 969797 -342.90076 -342.90076 0.024411807 -0.0059312178 0.023745356 0.055421282 -342.90076 0 Loop time of 0.261812 on 1 procs for 471 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 = -342.898307146 -342.900764956 -342.900764956 Force two-norm initial, final = 0.75277 8.87201e-05 Force max component initial, final = 0.717714 6.87113e-05 Final line search alpha, max atom move = 1 6.87113e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19586 | 0.19586 | 0.19586 | 0.0 | 74.81 Neigh | 0.024882 | 0.024882 | 0.024882 | 0.0 | 9.50 Comm | 0.011074 | 0.011074 | 0.011074 | 0.0 | 4.23 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.06 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.19 Other | | 0.02936 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 969797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969797 -342.96843 -342.96843 -166.55221 194.48993 -3.9675272 -690.17903 -342.96843 0 969800 -342.96878 -342.96878 -0.77826805 -156.40519 -62.043287 216.11367 -342.96878 0 969900 -342.97206 -342.97206 2.5306607 3.4761758 4.3778351 -0.2620287 -342.97206 0 970000 -342.97208 -342.97208 0.14492958 -0.051898544 0.23968195 0.24700533 -342.97208 0 970100 -342.97208 -342.97208 0.020665686 0.42030078 -0.042742351 -0.31556137 -342.97208 0 970200 -342.97208 -342.97208 0.018561615 0.025204627 0.02945722 0.0010229972 -342.97208 0 970300 -342.97208 -342.97208 -0.00060236463 -0.00094348287 0.0028585542 -0.0037221652 -342.97208 0 970400 -342.97208 -342.97208 -0.0004927861 -0.0036455226 0.00070819981 0.0014589645 -342.97208 0 970500 -342.97208 -342.97208 -7.7125455e-06 -1.000797e-05 -2.0195827e-06 -1.1110084e-05 -342.97208 0 970600 -342.97208 -342.97208 8.3836654e-08 1.4230503e-07 -3.2269279e-08 1.4147421e-07 -342.97208 0 970700 -342.97208 -342.97208 4.5908973e-09 6.2536622e-09 -1.132916e-09 8.6519457e-09 -342.97208 0 970719 -342.97208 -342.97208 -3.7293949e-09 -8.1739856e-09 1.2270064e-08 -1.5284264e-08 -342.97208 0 Loop time of 0.455072 on 1 procs for 922 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.968430563 -342.972084223 -342.972084223 Force two-norm initial, final = 0.915772 2.65351e-11 Force max component initial, final = 0.855451 1.89464e-11 Final line search alpha, max atom move = 1 1.89464e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35454 | 0.35454 | 0.35454 | 0.0 | 77.91 Neigh | 0.024401 | 0.024401 | 0.024401 | 0.0 | 5.36 Comm | 0.020106 | 0.020106 | 0.020106 | 0.0 | 4.42 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.07 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.19 Other | | 0.05485 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 970719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970719 -343.06177 -343.06177 -154.04268 303.34366 11.971429 -777.44313 -343.06177 0 970800 -343.06645 -343.06645 5.5722247 3.9371824 7.1804604 5.5990313 -343.06645 0 970900 -343.06654 -343.06654 6.9643264 3.1082398 10.565587 7.2191518 -343.06654 0 971000 -343.06655 -343.06655 -1.7089624 0.00051032999 -0.99623037 -4.1311671 -343.06655 0 971100 -343.06655 -343.06655 -0.072747047 -0.1113233 -0.038012476 -0.068905367 -343.06655 0 971200 -343.06655 -343.06655 -0.0043041 0.015055083 -0.024280411 -0.0036869727 -343.06655 0 971300 -343.06655 -343.06655 -0.016215498 -0.009637178 -0.023249093 -0.015760225 -343.06655 0 971400 -343.06655 -343.06655 -0.0044129937 -0.0028114792 -0.0060386336 -0.0043888682 -343.06655 0 971500 -343.06655 -343.06655 -3.0202777e-07 3.8061388e-06 -2.3021179e-05 1.8308957e-05 -343.06655 0 971598 -343.06655 -343.06655 -1.060431e-08 -2.6374584e-08 -8.8174711e-09 3.3791258e-09 -343.06655 0 Loop time of 0.452588 on 1 procs for 879 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.061769884 -343.066554272 -343.066554272 Force two-norm initial, final = 1.06413 6.06858e-11 Force max component initial, final = 0.963385 3.26658e-11 Final line search alpha, max atom move = 1 3.26658e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34459 | 0.34459 | 0.34459 | 0.0 | 76.14 Neigh | 0.032919 | 0.032919 | 0.032919 | 0.0 | 7.27 Comm | 0.021748 | 0.021748 | 0.021748 | 0.0 | 4.81 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.05 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.19 Other | | 0.05221 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971598 -343.17917 -343.17917 -99.283152 458.48218 43.861752 -800.19339 -343.17917 0 971600 -343.17971 -343.17971 -115.23653 -82.135464 -162.37469 -101.19945 -343.17971 0 971700 -343.18427 -343.18427 7.9305208 14.297083 -0.47028045 9.9647599 -343.18427 0 971800 -343.18434 -343.18434 0.066013383 -1.2446688 -8.7126253 10.155334 -343.18434 0 971900 -343.18435 -343.18435 -0.019206036 0.3417037 0.14668905 -0.54601086 -343.18435 0 972000 -343.18435 -343.18435 -0.0041976364 -0.0329892 -0.028938937 0.049335227 -343.18435 0 972100 -343.18435 -343.18435 0.019839861 0.0086019198 0.037356817 0.013560846 -343.18435 0 972200 -343.18435 -343.18435 -0.00013267571 0.00020775312 -0.00016296108 -0.00044281916 -343.18435 0 972300 -343.18435 -343.18435 1.7025245e-06 1.5977908e-06 1.782917e-06 1.7268656e-06 -343.18435 0 972324 -343.18435 -343.18435 -5.8543273e-06 -6.2316101e-06 -6.8952066e-06 -4.4361653e-06 -343.18435 0 Loop time of 0.477805 on 1 procs for 726 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.179166497 -343.184347368 -343.184347368 Force two-norm initial, final = 1.17304 1.27828e-08 Force max component initial, final = 0.991344 8.54192e-09 Final line search alpha, max atom move = 1 8.54192e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36578 | 0.36578 | 0.36578 | 0.0 | 76.55 Neigh | 0.052912 | 0.052912 | 0.052912 | 0.0 | 11.07 Comm | 0.016131 | 0.016131 | 0.016131 | 0.0 | 3.38 Output | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.16 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.14 Other | | 0.04156 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8519 ave 8519 max 8519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8519 Ave neighs/atom = 73.4397 Neighbor list builds = 138 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972324 -343.31561 -343.31561 21.192154 701.92947 90.630402 -728.98341 -343.31561 0 972400 -343.32008 -343.32008 15.414339 1.222217 57.140957 -12.120158 -343.32008 0 972500 -343.32019 -343.32019 -0.17297226 -3.7084175 0.37468028 2.8148204 -343.32019 0 972600 -343.32019 -343.32019 -3.2063676 -3.6671749 -2.5564803 -3.3954476 -343.32019 0 972700 -343.32019 -343.32019 -0.016208344 0.0097555612 -0.13087995 0.072499358 -343.32019 0 972800 -343.32019 -343.32019 -0.030175572 0.0072920923 -0.11014354 0.012324731 -343.32019 0 972900 -343.32019 -343.32019 -0.16363342 -0.14363439 -0.19692079 -0.1503451 -343.32019 0 973000 -343.32019 -343.32019 -0.13608547 -0.15120822 -0.13895269 -0.11809551 -343.32019 0 973100 -343.32019 -343.32019 -0.0029592119 0.0064562172 -0.010487667 -0.004846186 -343.32019 0 973200 -343.32019 -343.32019 -0.0010476812 -0.00054602229 -0.0016077151 -0.00098930632 -343.32019 0 973300 -343.32019 -343.32019 -0.0061554384 -0.0082645044 -0.0053131137 -0.0048886972 -343.32019 0 973400 -343.32019 -343.32019 -2.1640119e-05 -3.717276e-05 -1.9517774e-05 -8.2298217e-06 -343.32019 0 973405 -343.32019 -343.32019 0.00087797278 0.00083498618 0.00089175114 0.00090718101 -343.32019 0 Loop time of 0.97572 on 1 procs for 1081 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.31561408 -343.320191884 -343.320191884 Force two-norm initial, final = 1.28124 1.89179e-06 Force max component initial, final = 0.902968 1.12425e-06 Final line search alpha, max atom move = 1 1.12425e-06 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75659 | 0.75659 | 0.75659 | 0.0 | 77.54 Neigh | 0.030784 | 0.030784 | 0.030784 | 0.0 | 3.15 Comm | 0.076976 | 0.076976 | 0.076976 | 0.0 | 7.89 Output | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.04 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.11 Other | | 0.1099 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973405 -343.4613 -343.4613 169.9623 970.84708 136.03021 -596.99039 -343.4613 0 973500 -343.46477 -343.46477 10.251134 -1.1354536 -3.3826059 35.271462 -343.46477 0 973600 -343.46485 -343.46485 -2.4984252 -3.0583657 -1.8397435 -2.5971665 -343.46485 0 973700 -343.46485 -343.46485 -0.11606427 -0.12971146 -0.10736715 -0.11111419 -343.46485 0 973800 -343.46485 -343.46485 -0.23900589 -0.26973589 -0.22296265 -0.22431913 -343.46485 0 973900 -343.46485 -343.46485 -0.00080895971 -0.00075806184 -0.00085051369 -0.00081830361 -343.46485 0 974000 -343.46485 -343.46485 -4.575018e-06 -1.6357219e-06 -4.3592766e-05 3.1503434e-05 -343.46485 0 974061 -343.46485 -343.46485 9.635748e-07 7.2096748e-07 8.2830149e-07 1.3414554e-06 -343.46485 0 Loop time of 0.69822 on 1 procs for 656 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.461304977 -343.464851107 -343.464851107 Force two-norm initial, final = 1.43554 2.68905e-09 Force max component initial, final = 1.20252 1.66273e-09 Final line search alpha, max atom move = 1 1.66273e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50507 | 0.50507 | 0.50507 | 0.0 | 72.34 Neigh | 0.071362 | 0.071362 | 0.071362 | 0.0 | 10.22 Comm | 0.026842 | 0.026842 | 0.026842 | 0.0 | 3.84 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.03 Modify | 0.01681 | 0.01681 | 0.01681 | 0.0 | 2.41 Other | | 0.07792 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974061 -343.60348 -343.60348 156.30465 899.31802 139.07439 -569.47846 -343.60348 0 974100 -343.60664 -343.60664 -7.5024399 -23.410407 -24.707031 25.610118 -343.60664 0 974200 -343.60682 -343.60682 -0.85594833 -0.25542776 -0.29175801 -2.0206592 -343.60682 0 974300 -343.60682 -343.60682 1.3739157 2.2197049 3.5356543 -1.633612 -343.60682 0 974400 -343.60682 -343.60682 0.29361148 1.1035908 -0.13580782 -0.08694854 -343.60682 0 974500 -343.60683 -343.60683 -0.049385207 0.081826962 -0.14963032 -0.080352258 -343.60683 0 974600 -343.60683 -343.60683 -0.076794939 -0.050101831 0.032231357 -0.21251434 -343.60683 0 974700 -343.60683 -343.60683 -0.031754979 -0.028008701 -0.015262609 -0.051993628 -343.60683 0 974800 -343.60683 -343.60683 -0.0011464636 -0.0058671857 0.00058075253 0.0018470425 -343.60683 0 974900 -343.60683 -343.60683 -0.00057995086 -0.00035284341 -0.00020788548 -0.0011791237 -343.60683 0 975000 -343.60683 -343.60683 2.272494e-07 2.7124594e-07 1.628948e-07 2.4760747e-07 -343.60683 0 975100 -343.60683 -343.60683 -5.930274e-08 -6.1381612e-08 4.7760346e-08 -1.6428695e-07 -343.60683 0 975172 -343.60683 -343.60683 5.3211966e-09 -4.6847916e-09 1.4941175e-08 5.7072061e-09 -343.60683 0 Loop time of 1.01144 on 1 procs for 1111 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.603479535 -343.606825062 -343.606825062 Force two-norm initial, final = 1.3435 2.09903e-11 Force max component initial, final = 1.11408 1.85157e-11 Final line search alpha, max atom move = 1 1.85157e-11 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79716 | 0.79716 | 0.79716 | 0.0 | 78.81 Neigh | 0.060125 | 0.060125 | 0.060125 | 0.0 | 5.94 Comm | 0.022367 | 0.022367 | 0.022367 | 0.0 | 2.21 Output | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.04 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.11 Other | | 0.1303 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 975172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975172 -343.73134 -343.73134 -203.21363 114.46752 87.144095 -811.25251 -343.73134 0 975200 -343.73743 -343.73743 -211.83935 -226.14248 -223.34019 -186.03537 -343.73743 0 975300 -343.73787 -343.73787 0.27596737 -0.43249529 1.0813481 0.17904924 -343.73787 0 975400 -343.7379 -343.7379 -0.44942664 -0.78524239 -0.89858505 0.33554752 -343.7379 0 975500 -343.73791 -343.73791 -0.097430745 -0.11519011 0.20012528 -0.37722741 -343.73791 0 975600 -343.73791 -343.73791 -0.0076263284 -0.0095794366 -0.0067469036 -0.0065526451 -343.73791 0 975630 -343.73791 -343.73791 -0.00039175418 0.014242272 -0.0090788831 -0.0063386516 -343.73791 0 Loop time of 0.254361 on 1 procs for 458 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 = -343.731340691 -343.737906633 -343.737906633 Force two-norm initial, final = 1.061 2.27931e-05 Force max component initial, final = 1.00513 1.76373e-05 Final line search alpha, max atom move = 1 1.76373e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17781 | 0.17781 | 0.17781 | 0.0 | 69.90 Neigh | 0.036458 | 0.036458 | 0.036458 | 0.0 | 14.33 Comm | 0.011607 | 0.011607 | 0.011607 | 0.0 | 4.56 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.08 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.18 Other | | 0.02783 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 144 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 : 975630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975630 -343.84543 -343.84543 -602.81276 -781.24513 47.839294 -1075.0324 -343.84543 0 975700 -343.85603 -343.85603 2.8763636 0.76243496 14.623586 -6.7569299 -343.85603 0 975800 -343.85627 -343.85627 -31.920712 -6.1238402 -26.658302 -62.979994 -343.85627 0 975900 -343.85636 -343.85636 -0.31938963 0.16704921 1.0674542 -2.1926722 -343.85636 0 976000 -343.85636 -343.85636 -0.73686747 -0.21705101 0.44481987 -2.4383713 -343.85636 0 976100 -343.85636 -343.85636 -1.2784736 -1.0182781 -1.6336721 -1.1834705 -343.85636 0 976200 -343.85636 -343.85636 -0.2555037 -0.30064339 -0.36827812 -0.09758958 -343.85636 0 976300 -343.85636 -343.85636 -0.35139868 -0.53822026 -0.31257722 -0.20339855 -343.85636 0 976400 -343.85636 -343.85636 0.00014303372 -0.0032633997 -0.0038443894 0.0075368903 -343.85636 0 976500 -343.85636 -343.85636 -0.0037746379 -0.00029511548 -0.0070231016 -0.0040056968 -343.85636 0 976600 -343.85636 -343.85636 0.00041502057 0.00046962083 0.00033561813 0.00043982273 -343.85636 0 976700 -343.85636 -343.85636 4.509033e-07 -4.1617779e-07 -1.3684595e-07 1.9057336e-06 -343.85636 0 976800 -343.85636 -343.85636 -5.142069e-08 -1.2629688e-07 -8.7837122e-08 5.9871936e-08 -343.85636 0 976893 -343.85636 -343.85636 -1.8962118e-10 3.4452979e-09 2.487256e-09 -6.5014174e-09 -343.85636 0 Loop time of 0.77632 on 1 procs for 1263 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.845426846 -343.856358105 -343.856358105 Force two-norm initial, final = 1.6894 9.99889e-12 Force max component initial, final = 1.33172 8.05351e-12 Final line search alpha, max atom move = 1 8.05351e-12 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61409 | 0.61409 | 0.61409 | 0.0 | 79.10 Neigh | 0.044856 | 0.044856 | 0.044856 | 0.0 | 5.78 Comm | 0.033829 | 0.033829 | 0.033829 | 0.0 | 4.36 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.05 Modify | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 0.18 Other | | 0.08179 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 178 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976893 -343.94716 -343.94716 -686.31523 -1065.746 67.002598 -1060.2023 -343.94716 0 976900 -343.95469 -343.95469 -41.136204 -964.11199 99.541233 741.16215 -343.95469 0 977000 -343.9581 -343.9581 -6.4474784 -12.838601 -5.1806964 -1.3231376 -343.9581 0 977100 -343.95828 -343.95828 6.152685 66.55945 -22.205653 -25.895742 -343.95828 0 977200 -343.95829 -343.95829 0.044542437 -0.048449131 -0.03629237 0.21836881 -343.95829 0 977300 -343.95829 -343.95829 0.022640132 0.25756499 -0.013046335 -0.17659826 -343.95829 0 977400 -343.95829 -343.95829 -0.086618876 -0.20007342 -0.074789824 0.015006619 -343.95829 0 977500 -343.95829 -343.95829 0.00028386462 0.016033692 0.010494526 -0.025676624 -343.95829 0 977600 -343.95829 -343.95829 -0.018121762 0.12223827 0.11097748 -0.28758103 -343.95829 0 977700 -343.95829 -343.95829 -0.0039923066 -0.0071520679 -0.016932286 0.012107434 -343.95829 0 977747 -343.95829 -343.95829 0.0032729778 0.0024334108 0.0017170119 0.0056685106 -343.95829 0 Loop time of 0.508878 on 1 procs for 854 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.947161462 -343.95829356 -343.95829356 Force two-norm initial, final = 1.90066 1.02714e-05 Force max component initial, final = 1.31953 7.01736e-06 Final line search alpha, max atom move = 1 7.01736e-06 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36173 | 0.36173 | 0.36173 | 0.0 | 71.08 Neigh | 0.055141 | 0.055141 | 0.055141 | 0.0 | 10.84 Comm | 0.037606 | 0.037606 | 0.037606 | 0.0 | 7.39 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.05 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.16 Other | | 0.05336 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 160 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 : 977747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977747 -344.02621 -344.02621 -546.61785 -928.21856 122.37416 -834.00915 -344.02621 0 977800 -344.03343 -344.03343 35.973432 68.357878 67.428063 -27.865646 -344.03343 0 977900 -344.03373 -344.03373 -4.3941304 -3.1990301 -7.0207371 -2.962624 -344.03373 0 978000 -344.03374 -344.03374 -1.0339147 -0.52703472 -1.5723006 -1.0024088 -344.03374 0 978100 -344.03374 -344.03374 0.20556169 0.57049114 -0.31202824 0.35822219 -344.03374 0 978200 -344.03374 -344.03374 0.00060755599 -0.034893147 0.034439103 0.0022767115 -344.03374 0 978300 -344.03374 -344.03374 -0.00027953307 -0.001680816 -0.00094068806 0.0017829048 -344.03374 0 978400 -344.03374 -344.03374 -0.0002151927 -0.0026872037 -0.0010161462 0.0030577718 -344.03374 0 978406 -344.03374 -344.03374 -0.00012474437 -0.00088224229 -4.5338506e-05 0.00055334767 -344.03374 0 Loop time of 0.442953 on 1 procs for 659 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.026214222 -344.033739224 -344.033739224 Force two-norm initial, final = 1.58102 1.41473e-06 Force max component initial, final = 1.14859 1.09188e-06 Final line search alpha, max atom move = 1 1.09188e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30525 | 0.30525 | 0.30525 | 0.0 | 68.91 Neigh | 0.066708 | 0.066708 | 0.066708 | 0.0 | 15.06 Comm | 0.014548 | 0.014548 | 0.014548 | 0.0 | 3.28 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.06 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.14 Other | | 0.05553 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 978406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978406 -344.07375 -344.07375 -344.63965 -690.27349 186.56279 -530.20826 -344.07375 0 978500 -344.07727 -344.07727 -5.445417 -13.525995 -9.5401209 6.7298646 -344.07727 0 978600 -344.07733 -344.07733 0.91545584 2.417723 3.5294691 -3.2008245 -344.07733 0 978700 -344.07734 -344.07734 -0.013232035 -0.72557051 1.9286788 -1.2428044 -344.07734 0 978800 -344.07734 -344.07734 0.027682842 0.098005909 -0.04403586 0.029078477 -344.07734 0 978900 -344.07734 -344.07734 0.0017179474 0.001500218 -0.00067883348 0.0043324576 -344.07734 0 978965 -344.07734 -344.07734 -0.00032941974 0.00047445506 -0.00053805083 -0.00092466346 -344.07734 0 Loop time of 0.270378 on 1 procs for 559 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 = -344.073751824 -344.077339036 -344.077339036 Force two-norm initial, final = 1.11954 1.45285e-06 Force max component initial, final = 0.853769 1.14362e-06 Final line search alpha, max atom move = 1 1.14362e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1996 | 0.1996 | 0.1996 | 0.0 | 73.82 Neigh | 0.02736 | 0.02736 | 0.02736 | 0.0 | 10.12 Comm | 0.011795 | 0.011795 | 0.011795 | 0.0 | 4.36 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.07 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.22 Other | | 0.03085 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 978965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978965 -344.08901 -344.08901 -82.033859 -393.95415 273.10553 -125.25295 -344.08901 0 979000 -344.09005 -344.09005 -15.233623 -22.245956 -51.970254 28.515341 -344.09005 0 979100 -344.09011 -344.09011 1.1642731 -1.7341189 7.5321282 -2.30519 -344.09011 0 979200 -344.09013 -344.09013 0.87763442 2.1666279 -1.0683104 1.5345857 -344.09013 0 979300 -344.09013 -344.09013 -0.033785424 -0.17749775 0.0036002523 0.072541227 -344.09013 0 979400 -344.09013 -344.09013 0.45969501 0.53337912 0.44675069 0.39895522 -344.09013 0 979500 -344.09013 -344.09013 -0.0023934438 -0.0042010563 0.0030837031 -0.0060629783 -344.09013 0 979600 -344.09013 -344.09013 -0.017582691 -0.0072562708 -0.018591694 -0.026900108 -344.09013 0 979671 -344.09013 -344.09013 0.00073085286 0.00083277261 0.00072178761 0.00063799837 -344.09013 0 Loop time of 0.330066 on 1 procs for 706 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.089010885 -344.090129736 -344.090129736 Force two-norm initial, final = 0.621706 3.06744e-06 Force max component initial, final = 0.487126 1.0301e-06 Final line search alpha, max atom move = 1 1.0301e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25793 | 0.25793 | 0.25793 | 0.0 | 78.15 Neigh | 0.020727 | 0.020727 | 0.020727 | 0.0 | 6.28 Comm | 0.012848 | 0.012848 | 0.012848 | 0.0 | 3.89 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.06 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.18 Other | | 0.03778 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 979671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979671 -344.0768 -344.0768 126.41811 -189.62265 362.87414 206.00283 -344.0768 0 979700 -344.07737 -344.07737 -11.604201 -12.186033 -7.6250003 -15.001568 -344.07737 0 979800 -344.0774 -344.0774 11.977868 11.227577 7.3087477 17.39728 -344.0774 0 979900 -344.0774 -344.0774 -0.19828716 -0.22399868 -0.36940499 -0.0014578115 -344.0774 0 980000 -344.0774 -344.0774 0.041949052 0.15778579 -0.11011416 0.078175518 -344.0774 0 980088 -344.0774 -344.0774 -1.8361857e-05 0.0018697611 -0.0038143052 0.0018894585 -344.0774 0 Loop time of 0.404009 on 1 procs for 417 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.076798313 -344.077402448 -344.077402448 Force two-norm initial, final = 0.572409 5.76576e-06 Force max component initial, final = 0.448666 4.71492e-06 Final line search alpha, max atom move = 1 4.71492e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27267 | 0.27267 | 0.27267 | 0.0 | 67.49 Neigh | 0.034853 | 0.034853 | 0.034853 | 0.0 | 8.63 Comm | 0.024718 | 0.024718 | 0.024718 | 0.0 | 6.12 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.10 Other | | 0.07124 | | | 17.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 980088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980088 -344.04302 -344.04302 232.04703 -118.54664 446.96006 367.72766 -344.04302 0 980100 -344.04402 -344.04402 60.073921 85.972385 108.39114 -14.141764 -344.04402 0 980200 -344.04426 -344.04426 -6.467602 2.94179 -11.973984 -10.370612 -344.04426 0 980300 -344.04427 -344.04427 -0.11497151 0.20292001 -0.49652423 -0.051310312 -344.04427 0 980400 -344.04427 -344.04427 0.0048392352 0.0022665943 0.015540571 -0.0032894594 -344.04427 0 980500 -344.04427 -344.04427 -0.00011296754 0.00020363015 -0.00051392847 -2.8604291e-05 -344.04427 0 980516 -344.04427 -344.04427 -6.6758148e-05 0.00045831639 -0.0013085658 0.00064997495 -344.04427 0 Loop time of 0.42867 on 1 procs for 428 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.043022372 -344.044271213 -344.044271213 Force two-norm initial, final = 0.741219 2.50965e-06 Force max component initial, final = 0.55269 1.61784e-06 Final line search alpha, max atom move = 1 1.61784e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30892 | 0.30892 | 0.30892 | 0.0 | 72.07 Neigh | 0.035871 | 0.035871 | 0.035871 | 0.0 | 8.37 Comm | 0.0097833 | 0.0097833 | 0.0097833 | 0.0 | 2.28 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.04 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.09 Other | | 0.07353 | | | 17.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 980516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980516 -343.99252 -343.99252 316.81041 -62.590569 533.9887 479.03311 -343.99252 0 980600 -343.99435 -343.99435 -8.28323 -9.7077834 -33.689564 18.547658 -343.99435 0 980700 -343.9944 -343.9944 -5.3659472 -2.4243984 -15.965153 2.2917097 -343.9944 0 980800 -343.9944 -343.9944 0.21918083 0.64561422 -0.038968735 0.050897007 -343.9944 0 980900 -343.9944 -343.9944 -0.0076523934 -0.007280175 -0.006617438 -0.0090595671 -343.9944 0 981000 -343.9944 -343.9944 -2.0814744e-05 -0.00030933939 0.00024288227 4.0128896e-06 -343.9944 0 981094 -343.9944 -343.9944 2.2502104e-06 4.463443e-06 2.6201312e-06 -3.3294312e-07 -343.9944 0 Loop time of 0.489963 on 1 procs for 578 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.992522243 -343.994398802 -343.994398802 Force two-norm initial, final = 0.904326 7.79875e-09 Force max component initial, final = 0.66043 5.52339e-09 Final line search alpha, max atom move = 1 5.52339e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35628 | 0.35628 | 0.35628 | 0.0 | 72.72 Neigh | 0.069458 | 0.069458 | 0.069458 | 0.0 | 14.18 Comm | 0.014578 | 0.014578 | 0.014578 | 0.0 | 2.98 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.13 Other | | 0.04883 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981094 -343.92995 -343.92995 377.45113 -9.1453204 596.11172 545.387 -343.92995 0 981100 -343.9316 -343.9316 -573.94459 -470.91579 -625.50188 -625.41611 -343.9316 0 981200 -343.93228 -343.93228 -3.5101006 12.550399 -16.815498 -6.2652032 -343.93228 0 981300 -343.93229 -343.93229 0.0094361071 0.12374975 0.053946862 -0.14938829 -343.93229 0 981400 -343.93229 -343.93229 -0.31979796 -0.1948952 -0.5238795 -0.24061917 -343.93229 0 981500 -343.93229 -343.93229 -0.0033212837 -0.020802356 -0.011672748 0.022511253 -343.93229 0 981600 -343.93229 -343.93229 -0.0085351048 -0.0070770214 -0.012917549 -0.0056107435 -343.93229 0 981700 -343.93229 -343.93229 -3.4631726e-05 -1.7998534e-05 -6.2755383e-05 -2.314126e-05 -343.93229 0 981800 -343.93229 -343.93229 2.3872097e-08 -1.9782061e-08 7.6679809e-08 1.4718543e-08 -343.93229 0 981900 -343.93229 -343.93229 1.7242291e-08 5.6980289e-08 -2.5216402e-08 1.9962986e-08 -343.93229 0 981998 -343.93229 -343.93229 -4.8907265e-09 -5.8506957e-09 -4.0683147e-09 -4.7531691e-09 -343.93229 0 Loop time of 0.597619 on 1 procs for 904 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.929946051 -343.932287359 -343.932287359 Force two-norm initial, final = 1.01481 1.09041e-11 Force max component initial, final = 0.73745 7.24203e-12 Final line search alpha, max atom move = 1 7.24203e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46333 | 0.46333 | 0.46333 | 0.0 | 77.53 Neigh | 0.023452 | 0.023452 | 0.023452 | 0.0 | 3.92 Comm | 0.031472 | 0.031472 | 0.031472 | 0.0 | 5.27 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.05 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.17 Other | | 0.07803 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981998 -343.86235 -343.86235 370.23308 -3.4922883 580.27931 533.91223 -343.86235 0 982000 -343.86261 -343.86261 -76.317736 -56.62755 -45.645958 -126.6797 -343.86261 0 982100 -343.8646 -343.8646 -4.4333044 -9.1668943 -2.3238357 -1.8091831 -343.8646 0 982200 -343.86462 -343.86462 -3.3261859 -2.647484 -1.6302054 -5.7008684 -343.86462 0 982300 -343.86462 -343.86462 -0.63522044 -0.9180602 -0.51805122 -0.4695499 -343.86462 0 982400 -343.86462 -343.86462 -0.16367711 0.06284922 -0.3958624 -0.15801814 -343.86462 0 982500 -343.86462 -343.86462 -0.05625643 -0.053125778 -0.019949696 -0.095693817 -343.86462 0 982600 -343.86462 -343.86462 -0.013364721 -0.039418699 -0.0015558314 0.00088036725 -343.86462 0 982700 -343.86462 -343.86462 -0.0005619928 -0.00077735379 -0.000485185 -0.0004234396 -343.86462 0 982800 -343.86462 -343.86462 8.2287876e-06 7.9111046e-06 8.2281376e-06 8.5471206e-06 -343.86462 0 982900 -343.86462 -343.86462 4.7517408e-09 4.913023e-09 2.4310861e-08 -1.4968662e-08 -343.86462 0 982941 -343.86462 -343.86462 4.5112147e-09 3.9358719e-09 5.3083265e-09 4.2894458e-09 -343.86462 0 Loop time of 0.505256 on 1 procs for 943 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 = -343.862348058 -343.864622145 -343.864622145 Force two-norm initial, final = 0.990189 1.44743e-11 Force max component initial, final = 0.718087 6.56869e-12 Final line search alpha, max atom move = 1 6.56869e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3816 | 0.3816 | 0.3816 | 0.0 | 75.53 Neigh | 0.031041 | 0.031041 | 0.031041 | 0.0 | 6.14 Comm | 0.02269 | 0.02269 | 0.02269 | 0.0 | 4.49 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.07 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.21 Other | | 0.06855 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 982941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982941 -343.799 -343.799 302.62779 -31.675144 486.72173 452.83678 -343.799 0 983000 -343.80063 -343.80063 -0.46459817 -10.172915 -0.21560256 8.994723 -343.80063 0 983100 -343.80071 -343.80071 -1.3051543 -3.50004 -1.4380145 1.0225918 -343.80071 0 983200 -343.80071 -343.80071 0.095564454 0.17754415 -0.037277284 0.1464265 -343.80071 0 983300 -343.80071 -343.80071 -0.23829786 -0.29453843 -0.18492351 -0.23543165 -343.80071 0 983400 -343.80071 -343.80071 -0.011352808 0.032458474 -0.044039781 -0.022477116 -343.80071 0 983500 -343.80071 -343.80071 -0.0016873697 -0.0036699772 -0.00037559943 -0.0010165325 -343.80071 0 983600 -343.80071 -343.80071 -2.6035138e-05 4.7596241e-05 -8.2764514e-05 -4.293714e-05 -343.80071 0 983700 -343.80071 -343.80071 6.1259416e-08 2.8214671e-07 2.2790927e-07 -3.2627774e-07 -343.80071 0 983793 -343.80071 -343.80071 1.8172154e-09 2.0919326e-09 2.0786695e-09 1.2810441e-09 -343.80071 0 Loop time of 0.50847 on 1 procs for 852 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.799000524 -343.800709581 -343.800709581 Force two-norm initial, final = 0.835373 1.01632e-11 Force max component initial, final = 0.602507 2.61804e-12 Final line search alpha, max atom move = 1 2.61804e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39245 | 0.39245 | 0.39245 | 0.0 | 77.18 Neigh | 0.028876 | 0.028876 | 0.028876 | 0.0 | 5.68 Comm | 0.018291 | 0.018291 | 0.018291 | 0.0 | 3.60 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.05 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.16 Other | | 0.06776 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 112 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983793 -343.75091 -343.75091 209.33977 -47.666483 342.69564 332.99014 -343.75091 0 983800 -343.75152 -343.75152 -229.0754 15.578736 -350.02962 -352.7753 -343.75152 0 983900 -343.75186 -343.75186 -1.1368749 -2.5866085 2.2735142 -3.0975303 -343.75186 0 984000 -343.75188 -343.75188 0.63486317 0.65287698 0.63991591 0.61179663 -343.75188 0 984100 -343.75188 -343.75188 0.1343652 0.12045203 0.1492997 0.13334386 -343.75188 0 984200 -343.75188 -343.75188 0.0038608281 -0.00042003604 0.0019505041 0.010052016 -343.75188 0 984300 -343.75188 -343.75188 8.7176451e-07 -1.4404659e-05 7.8998878e-06 9.1200648e-06 -343.75188 0 984400 -343.75188 -343.75188 1.962084e-08 1.1673875e-08 3.4740689e-08 1.2447955e-08 -343.75188 0 984500 -343.75188 -343.75188 1.1247333e-09 1.7145735e-09 9.3836155e-10 7.2126494e-10 -343.75188 0 984536 -343.75188 -343.75188 2.8372128e-09 3.4334155e-09 3.9392473e-09 1.1389756e-09 -343.75188 0 Loop time of 0.339429 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 = -343.750908064 -343.751877267 -343.751877267 Force two-norm initial, final = 0.602517 6.88259e-12 Force max component initial, final = 0.424344 4.87777e-12 Final line search alpha, max atom move = 1 4.87777e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26127 | 0.26127 | 0.26127 | 0.0 | 76.97 Neigh | 0.017032 | 0.017032 | 0.017032 | 0.0 | 5.02 Comm | 0.014879 | 0.014879 | 0.014879 | 0.0 | 4.38 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.09 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.21 Other | | 0.04524 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 984536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984536 -343.72859 -343.72859 101.14134 -34.177616 146.92242 190.67921 -343.72859 0 984600 -343.72888 -343.72888 -4.4096819 -2.0041877 -12.198896 0.97403829 -343.72888 0 984700 -343.7289 -343.7289 -1.2437894 -1.0296573 -0.59330323 -2.1084076 -343.7289 0 984800 -343.7289 -343.7289 -2.2550565 -2.0232926 -1.5980179 -3.1438591 -343.7289 0 984900 -343.7289 -343.7289 0.090369016 0.40210078 0.72588288 -0.85687661 -343.7289 0 985000 -343.7289 -343.7289 0.00077200286 -0.0037619273 0.0011143494 0.0049635865 -343.7289 0 985100 -343.7289 -343.7289 4.3234994e-06 5.074345e-06 6.8703776e-06 1.0257755e-06 -343.7289 0 985200 -343.7289 -343.7289 8.6072096e-10 -1.3619782e-07 1.8104064e-07 -4.2260657e-08 -343.7289 0 985300 -343.7289 -343.7289 -3.3581851e-08 -5.4931073e-08 -3.9461524e-10 -4.5419865e-08 -343.7289 0 985377 -343.7289 -343.7289 1.507025e-10 -2.2031363e-10 -5.3860465e-10 1.2110258e-09 -343.7289 0 Loop time of 0.472473 on 1 procs for 841 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.728592432 -343.72889996 -343.72889996 Force two-norm initial, final = 0.305284 2.19482e-12 Force max component initial, final = 0.236163 1.49994e-12 Final line search alpha, max atom move = 1 1.49994e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.349 | 0.349 | 0.349 | 0.0 | 73.87 Neigh | 0.019677 | 0.019677 | 0.019677 | 0.0 | 4.16 Comm | 0.017596 | 0.017596 | 0.017596 | 0.0 | 3.72 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.06 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.19 Other | | 0.08505 | | | 18.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 985377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985377 -343.73731 -343.73731 -5.9719589 6.9536963 -72.303342 47.433768 -343.73731 0 985400 -343.7374 -343.7374 19.223986 6.2356616 39.21934 12.216957 -343.7374 0 985500 -343.73742 -343.73742 0.46120437 0.58868091 0.57449599 0.22043621 -343.73742 0 985600 -343.73742 -343.73742 -0.54221963 -0.78769587 -0.67801283 -0.16095019 -343.73742 0 985700 -343.73742 -343.73742 0.087172958 0.060467174 0.18480862 0.016243082 -343.73742 0 985800 -343.73742 -343.73742 -0.0043958125 0.03394517 0.00031629194 -0.047448899 -343.73742 0 985900 -343.73742 -343.73742 -0.0041482105 -0.0084150733 0.0012224615 -0.0052520195 -343.73742 0 986000 -343.73742 -343.73742 -0.0016171982 0.00054005213 -0.0023872504 -0.0030043964 -343.73742 0 986100 -343.73742 -343.73742 -2.9213479e-05 0.00014612734 -8.4801599e-05 -0.00014896617 -343.73742 0 986200 -343.73742 -343.73742 -4.8445445e-09 -3.4192788e-08 6.3027038e-08 -4.3367883e-08 -343.73742 0 986300 -343.73742 -343.73742 6.5475595e-09 5.2691435e-09 6.1679962e-09 8.2055386e-09 -343.73742 0 986331 -343.73742 -343.73742 2.9608661e-09 8.4081406e-09 2.3131106e-09 -1.8386528e-09 -343.73742 0 Loop time of 0.464257 on 1 procs for 954 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.737312916 -343.737418188 -343.737418188 Force two-norm initial, final = 0.112373 1.12092e-11 Force max component initial, final = 0.089561 1.04146e-11 Final line search alpha, max atom move = 1 1.04146e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37159 | 0.37159 | 0.37159 | 0.0 | 80.04 Neigh | 0.0056815 | 0.0056815 | 0.0056815 | 0.0 | 1.22 Comm | 0.019821 | 0.019821 | 0.019821 | 0.0 | 4.27 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.07 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.21 Other | | 0.06587 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 986331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986331 -343.77386 -343.77386 -132.11223 11.505619 -299.89067 -107.95165 -343.77386 0 986400 -343.77427 -343.77427 2.4153745 3.0962961 0.70260846 3.4472189 -343.77427 0 986500 -343.77427 -343.77427 0.0309093 0.22600404 -0.30987126 0.17659512 -343.77427 0 986600 -343.77427 -343.77427 -0.73213608 -0.5676453 -0.77734044 -0.8514225 -343.77427 0 986700 -343.77427 -343.77427 -0.37607378 -0.33644403 -0.81246225 0.020684954 -343.77427 0 986732 -343.77427 -343.77427 -0.032054526 -0.048459074 -0.024063124 -0.02364138 -343.77427 0 Loop time of 0.397315 on 1 procs for 401 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.773857972 -343.774272575 -343.774272575 Force two-norm initial, final = 0.401576 7.86014e-05 Force max component initial, final = 0.371466 6.00103e-05 Final line search alpha, max atom move = 1 6.00103e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26369 | 0.26369 | 0.26369 | 0.0 | 66.37 Neigh | 0.025517 | 0.025517 | 0.025517 | 0.0 | 6.42 Comm | 0.0091133 | 0.0091133 | 0.0091133 | 0.0 | 2.29 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.11 Other | | 0.09845 | | | 24.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 986732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986732 -343.82869 -343.82869 -234.37472 -8.8459846 -457.79486 -236.48331 -343.82869 0 986800 -343.82964 -343.82964 -2.3865346 -1.0571726 0.072078492 -6.1745096 -343.82964 0 986900 -343.82965 -343.82965 0.89270865 0.93535541 0.5778979 1.1648726 -343.82965 0 987000 -343.82965 -343.82965 0.8924298 -0.28271372 1.4870909 1.4729122 -343.82965 0 987100 -343.82965 -343.82965 -0.014894801 -0.015416088 -0.013150779 -0.016117535 -343.82965 0 987200 -343.82965 -343.82965 -4.678182e-05 -8.6364426e-06 -8.0745908e-05 -5.096311e-05 -343.82965 0 987224 -343.82965 -343.82965 -1.247859e-05 -1.1246728e-05 -1.1487012e-05 -1.4702028e-05 -343.82965 0 Loop time of 0.497513 on 1 procs for 492 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.828690444 -343.829653138 -343.829653138 Force two-norm initial, final = 0.647995 2.76162e-08 Force max component initial, final = 0.566976 1.82045e-08 Final line search alpha, max atom move = 1 1.82045e-08 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3845 | 0.3845 | 0.3845 | 0.0 | 77.29 Neigh | 0.013648 | 0.013648 | 0.013648 | 0.0 | 2.74 Comm | 0.010646 | 0.010646 | 0.010646 | 0.0 | 2.14 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.10 Other | | 0.08804 | | | 17.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 987224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987224 -343.89032 -343.89032 -308.36955 -40.237039 -559.26067 -325.61093 -343.89032 0 987300 -343.89179 -343.89179 1.4851227 1.5897124 1.4212828 1.4443729 -343.89179 0 987400 -343.8918 -343.8918 0.035606863 -0.043922673 0.1008195 0.049923764 -343.8918 0 987500 -343.8918 -343.8918 -0.056429643 0.074773723 0.0086863273 -0.25274898 -343.8918 0 987600 -343.8918 -343.8918 -0.17895304 -0.18540478 -0.13164728 -0.21980705 -343.8918 0 987638 -343.8918 -343.8918 0.0018216336 0.002489421 -0.042350365 0.045325845 -343.8918 0 Loop time of 0.395658 on 1 procs for 414 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.890319802 -343.89179744 -343.89179744 Force two-norm initial, final = 0.815212 9.3791e-05 Force max component initial, final = 0.692484 5.61092e-05 Final line search alpha, max atom move = 1 5.61092e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28045 | 0.28045 | 0.28045 | 0.0 | 70.88 Neigh | 0.046353 | 0.046353 | 0.046353 | 0.0 | 11.72 Comm | 0.0083022 | 0.0083022 | 0.0083022 | 0.0 | 2.10 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.016578 | 0.016578 | 0.016578 | 0.0 | 4.19 Other | | 0.04385 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 987638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987638 -343.94932 -343.94932 -318.87994 -31.229373 -576.15445 -349.25599 -343.94932 0 987700 -343.95088 -343.95088 -1.8458449 -2.2320717 -0.32110804 -2.984355 -343.95088 0 987800 -343.9509 -343.9509 -0.23544696 -0.3997066 -0.73774788 0.43111362 -343.9509 0 987900 -343.9509 -343.9509 -0.13616965 -0.40143514 0.079805908 -0.08687972 -343.9509 0 988000 -343.9509 -343.9509 0.039566252 -0.031258168 0.0090163289 0.1409406 -343.9509 0 988100 -343.9509 -343.9509 0.026527883 0.13098379 -0.050457752 -0.00094238551 -343.9509 0 988200 -343.9509 -343.9509 0.010951025 0.022931757 0.019043065 -0.0091217476 -343.9509 0 988258 -343.9509 -343.9509 0.011265993 0.011326195 0.0046676352 0.017804148 -343.9509 0 Loop time of 0.338703 on 1 procs for 620 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.949322131 -343.950901598 -343.950901598 Force two-norm initial, final = 0.847831 3.15014e-05 Force max component initial, final = 0.713207 2.2034e-05 Final line search alpha, max atom move = 1 2.2034e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27323 | 0.27323 | 0.27323 | 0.0 | 80.67 Neigh | 0.016589 | 0.016589 | 0.016589 | 0.0 | 4.90 Comm | 0.012076 | 0.012076 | 0.012076 | 0.0 | 3.57 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.08 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.17 Other | | 0.03595 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 988258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988258 -343.99868 -343.99868 -266.68479 26.799778 -516.29759 -310.55655 -343.99868 0 988300 -343.99992 -343.99992 4.1830978 3.8891244 -0.93967098 9.5998398 -343.99992 0 988400 -343.99994 -343.99994 2.6670028 -2.4664046 6.8126343 3.6547788 -343.99994 0 988500 -343.99994 -343.99994 -0.6832235 -0.43728825 -0.80178296 -0.81059929 -343.99994 0 988600 -343.99994 -343.99994 -0.0081643575 -0.023472947 -0.0054718926 0.0044517675 -343.99994 0 988673 -343.99994 -343.99994 -8.095824e-06 -0.0022027153 -0.0014163809 0.0035948088 -343.99994 0 Loop time of 0.192913 on 1 procs for 415 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 = -343.99867817 -343.99994383 -343.99994383 Force two-norm initial, final = 0.757746 5.59132e-06 Force max component initial, final = 0.638939 4.44788e-06 Final line search alpha, max atom move = 1 4.44788e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14397 | 0.14397 | 0.14397 | 0.0 | 74.63 Neigh | 0.018501 | 0.018501 | 0.018501 | 0.0 | 9.59 Comm | 0.0083175 | 0.0083175 | 0.0083175 | 0.0 | 4.31 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.07 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.16 Other | | 0.02168 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 988673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988673 -344.0338 -344.0338 -190.08254 94.421057 -424.94093 -239.72776 -344.0338 0 988700 -344.03457 -344.03457 -9.0303715 1.778684 -8.9124103 -19.957388 -344.03457 0 988800 -344.0346 -344.0346 -2.0316167 -0.34739675 -2.0869583 -3.6604952 -344.0346 0 988900 -344.0346 -344.0346 1.7958953 2.917694 0.17899299 2.2909989 -344.0346 0 989000 -344.0346 -344.0346 -0.00078503982 0.0022648353 0.0010266501 -0.0056466048 -344.0346 0 989100 -344.0346 -344.0346 2.0455947e-06 2.1492045e-06 2.0187313e-06 1.9688483e-06 -344.0346 0 989200 -344.0346 -344.0346 1.1442504e-09 -3.5181885e-10 -4.1910425e-10 4.2036743e-09 -344.0346 0 989300 -344.0346 -344.0346 2.6605114e-10 2.8544443e-09 -1.3667809e-09 -6.8951002e-10 -344.0346 0 989400 -344.0346 -344.0346 -3.8850273e-10 -6.22812e-10 8.2948067e-11 -6.2564427e-10 -344.0346 0 989444 -344.0346 -344.0346 -3.6398877e-10 -3.5483913e-09 1.9074353e-09 5.4898966e-10 -344.0346 0 Loop time of 0.727495 on 1 procs for 771 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.033796836 -344.034602589 -344.034602589 Force two-norm initial, final = 0.623139 5.31184e-12 Force max component initial, final = 0.525764 4.38845e-12 Final line search alpha, max atom move = 1 4.38845e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59648 | 0.59648 | 0.59648 | 0.0 | 81.99 Neigh | 0.014287 | 0.014287 | 0.014287 | 0.0 | 1.96 Comm | 0.031073 | 0.031073 | 0.031073 | 0.0 | 4.27 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.04 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.11 Other | | 0.08452 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989444 -344.05145 -344.05145 -116.9213 143.55169 -340.05055 -154.26504 -344.05145 0 989500 -344.05185 -344.05185 -2.1062174 -0.0058219511 -5.2118713 -1.1009591 -344.05185 0 989600 -344.05185 -344.05185 -0.20682417 -0.22456032 0.86648165 -1.2623938 -344.05185 0 989700 -344.05185 -344.05185 0.18176353 0.43415413 -0.11077527 0.22191173 -344.05185 0 989800 -344.05185 -344.05185 0.0022932516 0.019507336 -0.018971109 0.0063435278 -344.05185 0 989900 -344.05185 -344.05185 0.016396624 0.0081485385 0.0112806 0.029760734 -344.05185 0 989925 -344.05185 -344.05185 -0.011782993 -0.017017463 -0.011273933 -0.0070575841 -344.05185 0 Loop time of 0.375691 on 1 procs for 481 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.051453245 -344.0518522 -344.0518522 Force two-norm initial, final = 0.499223 3.60294e-05 Force max component initial, final = 0.420666 2.10439e-05 Final line search alpha, max atom move = 1 2.10439e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29124 | 0.29124 | 0.29124 | 0.0 | 77.52 Neigh | 0.019821 | 0.019821 | 0.019821 | 0.0 | 5.28 Comm | 0.022081 | 0.022081 | 0.022081 | 0.0 | 5.88 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.05 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.13 Other | | 0.04189 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 989925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989925 -344.04923 -344.04923 5.7269074 276.96181 -266.61197 6.8308829 -344.04923 0 990000 -344.0495 -344.0495 7.6135126 11.576302 12.151936 -0.88770084 -344.0495 0 990100 -344.04951 -344.04951 -2.8012851 -1.6646083 -2.6290354 -4.1102114 -344.04951 0 990200 -344.04951 -344.04951 -0.93329999 -0.29300248 -1.0847821 -1.4221154 -344.04951 0 990300 -344.04951 -344.04951 0.092228712 0.117315 0.026931534 0.1324396 -344.04951 0 990400 -344.04951 -344.04951 -0.0014257277 -0.00035676823 -0.0027891051 -0.0011313099 -344.04951 0 990440 -344.04951 -344.04951 -2.8350696e-06 0.00013189648 -0.00012501125 -1.5390442e-05 -344.04951 0 Loop time of 0.256832 on 1 procs for 515 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.04923102 -344.049508932 -344.049508932 Force two-norm initial, final = 0.478085 3.09928e-07 Force max component initial, final = 0.342586 1.63091e-07 Final line search alpha, max atom move = 1 1.63091e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20287 | 0.20287 | 0.20287 | 0.0 | 78.99 Neigh | 0.0036938 | 0.0036938 | 0.0036938 | 0.0 | 1.44 Comm | 0.0088713 | 0.0088713 | 0.0088713 | 0.0 | 3.45 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.06 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.19 Other | | 0.04076 | | | 15.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 990440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990440 -344.02164 -344.02164 222.77521 554.58021 -203.34533 317.09074 -344.02164 0 990500 -344.0232 -344.0232 0.417396 1.9176672 -2.9202085 2.2547292 -344.0232 0 990600 -344.02322 -344.02322 -0.71542695 -0.4666529 -1.5205304 -0.15909758 -344.02322 0 990700 -344.02323 -344.02323 -1.6367071 -1.0021686 -1.5581764 -2.3497765 -344.02323 0 990800 -344.02323 -344.02323 0.01822504 0.012794782 0.030022798 0.011857539 -344.02323 0 990900 -344.02323 -344.02323 0.15204571 0.13215986 0.25629617 0.067681091 -344.02323 0 991000 -344.02323 -344.02323 0.11859702 0.12499848 0.14142242 0.089370159 -344.02323 0 991100 -344.02323 -344.02323 0.0070138328 0.0099132491 -0.0079039906 0.01903224 -344.02323 0 991200 -344.02323 -344.02323 -0.0044088346 -0.0072090115 -0.0025123989 -0.0035050933 -344.02323 0 991300 -344.02323 -344.02323 6.133456e-06 6.3064543e-06 5.4300275e-06 6.6638863e-06 -344.02323 0 991400 -344.02323 -344.02323 -5.6030111e-08 -1.5106136e-08 -2.7122141e-08 -1.2586206e-07 -344.02323 0 991443 -344.02323 -344.02323 -2.0023954e-09 -7.7614214e-10 -7.9235035e-10 -4.4386937e-09 -344.02323 0 Loop time of 0.794613 on 1 procs for 1003 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.021635099 -344.023228581 -344.023228581 Force two-norm initial, final = 0.842955 8.65804e-12 Force max component initial, final = 0.68598 5.49093e-12 Final line search alpha, max atom move = 1 5.49093e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63318 | 0.63318 | 0.63318 | 0.0 | 79.68 Neigh | 0.016342 | 0.016342 | 0.016342 | 0.0 | 2.06 Comm | 0.024477 | 0.024477 | 0.024477 | 0.0 | 3.08 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.04 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.15 Other | | 0.1191 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991443 -343.96333 -343.96333 471.20132 862.04918 -144.7985 696.35328 -343.96333 0 991500 -343.96801 -343.96801 -5.1363891 -3.8627928 -7.852804 -3.6935706 -343.96801 0 991600 -343.96809 -343.96809 -5.7620905 -5.0183392 -6.2851161 -5.9828161 -343.96809 0 991700 -343.96809 -343.96809 -0.19424636 -0.7570588 -0.068850005 0.24316973 -343.96809 0 991800 -343.9681 -343.9681 -0.058550945 -0.19816559 -0.098770231 0.12128298 -343.9681 0 991900 -343.9681 -343.9681 0.12145907 0.060401562 0.14986339 0.15411227 -343.9681 0 992000 -343.9681 -343.9681 0.026881381 0.052966171 0.015871312 0.01180666 -343.9681 0 992100 -343.9681 -343.9681 0.029788305 -0.025350446 0.040066107 0.074649256 -343.9681 0 992200 -343.9681 -343.9681 0.0032218057 -0.053517055 0.039430352 0.023752121 -343.9681 0 992300 -343.9681 -343.9681 0.00096582875 0.0028757475 0.00076486717 -0.00074312838 -343.9681 0 992400 -343.9681 -343.9681 -0.00011048631 -0.0010375957 -6.0703043e-05 0.00076683982 -343.9681 0 992500 -343.9681 -343.9681 6.7463501e-05 6.5150373e-05 6.5153253e-05 7.2086878e-05 -343.9681 0 992600 -343.9681 -343.9681 -2.3977427e-10 -4.8699604e-09 3.0721266e-09 1.078511e-09 -343.9681 0 992700 -343.9681 -343.9681 -7.8640859e-09 -1.2688709e-08 4.5018356e-09 -1.5405384e-08 -343.9681 0 992719 -343.9681 -343.9681 2.8703566e-09 3.1625263e-09 2.6906751e-09 2.7578684e-09 -343.9681 0 Loop time of 1.01946 on 1 procs for 1276 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.963326212 -343.968096579 -343.968096579 Force two-norm initial, final = 1.41005 9.22352e-12 Force max component initial, final = 1.06646 3.91115e-12 Final line search alpha, max atom move = 1 3.91115e-12 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75437 | 0.75437 | 0.75437 | 0.0 | 74.00 Neigh | 0.043973 | 0.043973 | 0.043973 | 0.0 | 4.31 Comm | 0.065359 | 0.065359 | 0.065359 | 0.0 | 6.41 Output | 0.014205 | 0.014205 | 0.014205 | 0.0 | 1.39 Modify | 0.0012939 | 0.0012939 | 0.0012939 | 0.0 | 0.13 Other | | 0.1403 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992719 -343.87518 -343.87518 651.08238 1048.4731 -92.716034 997.49007 -343.87518 0 992800 -343.88371 -343.88371 24.765547 3.4366458 44.526918 26.333079 -343.88371 0 992900 -343.8838 -343.8838 2.4471333 -0.62963899 11.364048 -3.3930092 -343.8838 0 993000 -343.8838 -343.8838 0.71742228 -0.045217055 0.98751956 1.2099643 -343.8838 0 993100 -343.8838 -343.8838 -0.75835774 -0.44211192 -0.044579567 -1.7883817 -343.8838 0 993200 -343.8838 -343.8838 0.052123947 0.10370091 0.023811922 0.028859007 -343.8838 0 993300 -343.8838 -343.8838 0.0039485078 0.00023279241 0.0083771591 0.003235572 -343.8838 0 993400 -343.8838 -343.8838 9.4129778e-05 0.00048099258 -0.00031776503 0.00011916179 -343.8838 0 993500 -343.8838 -343.8838 1.1340541e-07 -9.7456587e-07 2.5335216e-06 -1.2187395e-06 -343.8838 0 993561 -343.8838 -343.8838 -4.5958026e-09 -3.3472585e-08 -5.1920423e-09 2.487722e-08 -343.8838 0 Loop time of 0.5986 on 1 procs for 842 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.875179662 -343.883801616 -343.883801616 Force two-norm initial, final = 1.8343 5.50329e-11 Force max component initial, final = 1.2975 4.1412e-11 Final line search alpha, max atom move = 1 4.1412e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44672 | 0.44672 | 0.44672 | 0.0 | 74.63 Neigh | 0.040764 | 0.040764 | 0.040764 | 0.0 | 6.81 Comm | 0.023088 | 0.023088 | 0.023088 | 0.0 | 3.86 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.04 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.13 Other | | 0.08702 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2508 ave 2508 max 2508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 99 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993561 -343.76678 -343.76678 668.85991 948.70977 -72.828467 1130.6984 -343.76678 0 993600 -343.77694 -343.77694 -22.790957 -12.900464 -38.367484 -17.104924 -343.77694 0 993700 -343.77733 -343.77733 2.9909219 3.675001 2.2129782 3.0847865 -343.77733 0 993800 -343.77735 -343.77735 -2.1855538 -8.9557343 -0.1063711 2.5054441 -343.77735 0 993900 -343.77736 -343.77736 0.21726922 0.016483309 0.3095423 0.32578205 -343.77736 0 994000 -343.77736 -343.77736 0.043841655 -1.3782875 0.76216914 0.74764334 -343.77736 0 994100 -343.77736 -343.77736 -0.00011612961 0.00099304392 5.9120926e-05 -0.0014005537 -343.77736 0 994200 -343.77736 -343.77736 -2.9943993e-07 -1.6624289e-05 -7.3545279e-06 2.3080497e-05 -343.77736 0 994300 -343.77736 -343.77736 4.0308872e-09 8.6541657e-08 -2.8018331e-07 2.0573432e-07 -343.77736 0 994396 -343.77736 -343.77736 -8.4725307e-09 1.7202358e-08 -2.609706e-09 -4.0010244e-08 -343.77736 0 Loop time of 0.399953 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.766779701 -343.777357119 -343.777357119 Force two-norm initial, final = 1.87716 5.48854e-11 Force max component initial, final = 1.3999 4.9548e-11 Final line search alpha, max atom move = 1 4.9548e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29901 | 0.29901 | 0.29901 | 0.0 | 74.76 Neigh | 0.037376 | 0.037376 | 0.037376 | 0.0 | 9.35 Comm | 0.016867 | 0.016867 | 0.016867 | 0.0 | 4.22 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.06 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.19 Other | | 0.04572 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 144 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994396 -343.64711 -343.64711 350.67027 211.86732 -98.762247 938.90572 -343.64711 0 994400 -343.64805 -343.64805 -324.70081 -531.31383 -656.4234 213.63481 -343.64805 0 994500 -343.65464 -343.65464 0.34475095 4.5277942 9.8389122 -13.332454 -343.65464 0 994600 -343.65467 -343.65467 -0.16315826 -0.23186721 -0.19651308 -0.061094494 -343.65467 0 994700 -343.65467 -343.65467 -0.8530487 -1.3035188 -0.49237803 -0.76324929 -343.65467 0 994800 -343.65467 -343.65467 -0.0050932797 0.0087364413 -0.02125937 -0.0027569108 -343.65467 0 994900 -343.65467 -343.65467 -0.0025148657 -0.0032243138 -0.0001108178 -0.0042094655 -343.65467 0 995000 -343.65467 -343.65467 -0.00053701593 -0.00062377406 -0.00060590159 -0.00038137214 -343.65467 0 995040 -343.65467 -343.65467 -0.0001054187 -0.00011807446 -0.000122725 -7.5456635e-05 -343.65467 0 Loop time of 0.428801 on 1 procs for 644 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.647107811 -343.654669008 -343.654669008 Force two-norm initial, final = 1.24998 2.78008e-07 Force max component initial, final = 1.16304 1.52083e-07 Final line search alpha, max atom move = 1 1.52083e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34198 | 0.34198 | 0.34198 | 0.0 | 79.75 Neigh | 0.031708 | 0.031708 | 0.031708 | 0.0 | 7.39 Comm | 0.014226 | 0.014226 | 0.014226 | 0.0 | 3.32 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.04 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.15 Other | | 0.04006 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 117 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995040 -343.51398 -343.51398 -73.338313 -712.84916 -144.51834 637.35256 -343.51398 0 995100 -343.51766 -343.51766 -0.052009831 5.0489516 -9.1072373 3.9022562 -343.51766 0 995200 -343.51773 -343.51773 -1.8556704 -2.8875282 -1.8063216 -0.87316138 -343.51773 0 995300 -343.51774 -343.51774 -6.1672626 -7.9886236 -1.9043727 -8.6087915 -343.51774 0 995400 -343.51774 -343.51774 0.29428825 0.28582463 0.3034018 0.29363832 -343.51774 0 995500 -343.51774 -343.51774 -0.16194795 -0.28653352 0.180018 -0.37932832 -343.51774 0 995600 -343.51774 -343.51774 -0.00029406623 -2.8396126e-05 -0.0014261079 0.00057230533 -343.51774 0 995700 -343.51774 -343.51774 -3.3313153e-05 -0.00016420288 6.671582e-05 -2.4524002e-06 -343.51774 0 995800 -343.51774 -343.51774 -7.8314667e-09 -1.132232e-08 -4.8757119e-09 -7.2963685e-09 -343.51774 0 995900 -343.51774 -343.51774 1.7315502e-09 1.4743197e-09 1.8674657e-09 1.8528654e-09 -343.51774 0 995928 -343.51774 -343.51774 3.3106053e-09 1.6807322e-09 6.4369567e-09 1.8141269e-09 -343.51774 0 Loop time of 0.426819 on 1 procs for 888 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 = -343.513981755 -343.517738194 -343.517738194 Force two-norm initial, final = 1.22125 8.6125e-12 Force max component initial, final = 0.883252 7.97374e-12 Final line search alpha, max atom move = 1 7.97374e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32749 | 0.32749 | 0.32749 | 0.0 | 76.73 Neigh | 0.026946 | 0.026946 | 0.026946 | 0.0 | 6.31 Comm | 0.018152 | 0.018152 | 0.018152 | 0.0 | 4.25 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.07 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.20 Other | | 0.05308 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 995928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995928 -343.37004 -343.37004 -206.75103 -1049.6568 -154.59757 584.00123 -343.37004 0 996000 -343.37325 -343.37325 7.6315322 10.984261 10.945254 0.96508176 -343.37325 0 996100 -343.37331 -343.37331 2.2250187 1.893607 1.8076551 2.973794 -343.37331 0 996200 -343.37332 -343.37332 -0.25982283 -0.49031523 0.0064039384 -0.29555721 -343.37332 0 996300 -343.37332 -343.37332 -0.063032536 -0.077097513 -0.025103627 -0.086896466 -343.37332 0 996400 -343.37332 -343.37332 -0.018785771 -0.022698532 -0.0087517554 -0.024907027 -343.37332 0 996500 -343.37332 -343.37332 -0.012210635 -0.001488993 -0.027999152 -0.0071437594 -343.37332 0 996600 -343.37332 -343.37332 -0.0042422224 -0.014164557 -0.0024880348 0.003925924 -343.37332 0 996630 -343.37332 -343.37332 -0.005989728 -0.01047795 -0.0049756784 -0.0025155555 -343.37332 0 Loop time of 0.300129 on 1 procs for 702 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 = -343.370036041 -343.373318848 -343.373318848 Force two-norm initial, final = 1.51458 2.48222e-05 Force max component initial, final = 1.30045 1.29915e-05 Final line search alpha, max atom move = 1 1.29915e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.227 | 0.227 | 0.227 | 0.0 | 75.64 Neigh | 0.024145 | 0.024145 | 0.024145 | 0.0 | 8.04 Comm | 0.012636 | 0.012636 | 0.012636 | 0.0 | 4.21 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.05 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.22 Other | | 0.03554 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996630 -343.22885 -343.22885 -68.711337 -831.43761 -118.31652 743.62012 -343.22885 0 996700 -343.23313 -343.23313 -3.8021057 -9.5737585 4.1117808 -5.9443394 -343.23313 0 996800 -343.23325 -343.23325 1.2009288 6.7284008 -6.0878959 2.9622816 -343.23325 0 996900 -343.23325 -343.23325 1.7533729 2.3514336 5.8031552 -2.89447 -343.23325 0 997000 -343.23325 -343.23325 0.34108052 0.91432963 -1.0959974 1.2049094 -343.23325 0 997100 -343.23325 -343.23325 0.039696715 0.051647694 0.13156004 -0.064117589 -343.23325 0 997200 -343.23325 -343.23325 0.021664015 0.0060713918 0.075869777 -0.016949122 -343.23325 0 997300 -343.23325 -343.23325 0.037871089 0.042376843 0.064422275 0.006814148 -343.23325 0 997400 -343.23325 -343.23325 -0.011582754 -0.0030598787 -0.017769091 -0.013919291 -343.23325 0 997500 -343.23325 -343.23325 -5.4784205e-06 -7.0250521e-06 -8.8528561e-06 -5.5735335e-07 -343.23325 0 997600 -343.23325 -343.23325 -2.64267e-08 -1.8691344e-08 -3.8044599e-08 -2.2544157e-08 -343.23325 0 997700 -343.23325 -343.23325 7.5212209e-10 7.331447e-10 4.8351263e-10 1.0397089e-09 -343.23325 0 997706 -343.23325 -343.23325 2.7891345e-09 1.7982002e-09 -1.2193035e-09 7.788507e-09 -343.23325 0 Loop time of 0.601161 on 1 procs for 1076 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.228852405 -343.233249273 -343.233249273 Force two-norm initial, final = 1.41242 1.08596e-11 Force max component initial, final = 1.02989 9.64202e-12 Final line search alpha, max atom move = 1 9.64202e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46772 | 0.46772 | 0.46772 | 0.0 | 77.80 Neigh | 0.021647 | 0.021647 | 0.021647 | 0.0 | 3.60 Comm | 0.01865 | 0.01865 | 0.01865 | 0.0 | 3.10 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.04 Modify | 0.013063 | 0.013063 | 0.013063 | 0.0 | 2.17 Other | | 0.07983 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8527 ave 8527 max 8527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8527 Ave neighs/atom = 73.5086 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 : 997706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997706 -343.24257 -343.24257 -10.542682 21.695571 15.542233 -68.86585 -343.24257 0 997800 -343.24261 -343.24261 -0.1767068 -0.26847052 0.18881446 -0.45046433 -343.24261 0 997900 -343.24261 -343.24261 -0.36237813 -0.67708121 -0.42333157 0.013278382 -343.24261 0 998000 -343.24261 -343.24261 -0.1174721 0.059910402 -0.15266349 -0.25966323 -343.24261 0 998100 -343.24261 -343.24261 -0.0062114857 0.00037684576 -0.038601029 0.019589726 -343.24261 0 998180 -343.24261 -343.24261 0.00068101852 -0.0037381912 0.010284962 -0.0045037152 -343.24261 0 Loop time of 0.214508 on 1 procs for 474 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 = -343.242574831 -343.242609932 -343.242609932 Force two-norm initial, final = 0.0942069 1.47412e-05 Force max component initial, final = 0.0852993 1.2739e-05 Final line search alpha, max atom move = 1 1.2739e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17396 | 0.17396 | 0.17396 | 0.0 | 81.10 Neigh | 0.0045803 | 0.0045803 | 0.0045803 | 0.0 | 2.14 Comm | 0.0082331 | 0.0082331 | 0.0082331 | 0.0 | 3.84 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.07 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.20 Other | | 0.02716 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8527 ave 8527 max 8527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8527 Ave neighs/atom = 73.5086 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 : 998180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998180 -343.11305 -343.11305 77.37889 -560.21713 -65.620734 857.97453 -343.11305 0 998200 -343.11781 -343.11781 -4.7243776 4.9485022 47.983126 -67.104761 -343.11781 0 998300 -343.1183 -343.1183 -16.628854 -30.404003 -9.2906079 -10.191953 -343.1183 0 998400 -343.11832 -343.11832 -5.7264991 14.960541 0.60017548 -32.740213 -343.11832 0 998500 -343.11833 -343.11833 -0.01634077 -0.035022951 0.014883325 -0.028882682 -343.11833 0 998600 -343.11833 -343.11833 -0.00030746967 0.0010951712 0.0017862696 -0.0038038498 -343.11833 0 998700 -343.11833 -343.11833 -2.4894706e-06 3.3917238e-05 2.3647497e-07 -4.1622124e-05 -343.11833 0 998800 -343.11833 -343.11833 -2.5833629e-06 -3.6472203e-06 -2.0724096e-06 -2.0304588e-06 -343.11833 0 998900 -343.11833 -343.11833 2.752504e-08 7.4426526e-08 -5.5351934e-09 1.3683787e-08 -343.11833 0 999000 -343.11833 -343.11833 -1.3718059e-09 6.8370488e-09 -2.6706839e-09 -8.2817827e-09 -343.11833 0 999017 -343.11833 -343.11833 -1.3693425e-09 -2.7291652e-09 -7.1140806e-10 -6.6745412e-10 -343.11833 0 Loop time of 0.408457 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.113047451 -343.11832595 -343.11832595 Force two-norm initial, final = 1.30335 4.32537e-12 Force max component initial, final = 1.0627 3.38253e-12 Final line search alpha, max atom move = 1 3.38253e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30719 | 0.30719 | 0.30719 | 0.0 | 75.21 Neigh | 0.034254 | 0.034254 | 0.034254 | 0.0 | 8.39 Comm | 0.01775 | 0.01775 | 0.01775 | 0.0 | 4.35 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.08 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.18 Other | | 0.04821 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 130 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999017 -343.00983 -343.00983 164.06319 -359.7491 -26.152274 878.09093 -343.00983 0 999100 -343.01503 -343.01503 -28.325494 10.124391 -27.568937 -67.531935 -343.01503 0 999200 -343.01513 -343.01513 0.66678564 0.6859409 0.61389985 0.70051617 -343.01513 0 999300 -343.01513 -343.01513 0.45618933 1.2297681 0.3243902 -0.18559026 -343.01513 0 999400 -343.01513 -343.01513 -0.0077127218 -0.10546754 0.2497584 -0.16742902 -343.01513 0 999500 -343.01513 -343.01513 -0.0065352663 -0.0027783614 -0.021401267 0.0045738293 -343.01513 0 999600 -343.01513 -343.01513 -0.004538369 -0.012368885 -0.0020499429 0.00080372082 -343.01513 0 999700 -343.01513 -343.01513 -0.076997263 -0.051885975 -0.083924852 -0.095180963 -343.01513 0 999800 -343.01513 -343.01513 4.6558369e-05 0.0018235047 -0.0010771389 -0.00060669069 -343.01513 0 999884 -343.01513 -343.01513 -0.00086444649 -0.00087088759 -0.00097895234 -0.00074349955 -343.01513 0 Loop time of 0.408531 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.009831745 -343.015129551 -343.015129551 Force two-norm initial, final = 1.21066 1.86833e-06 Force max component initial, final = 1.08774 1.21282e-06 Final line search alpha, max atom move = 1 1.21282e-06 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32021 | 0.32021 | 0.32021 | 0.0 | 78.38 Neigh | 0.022453 | 0.022453 | 0.022453 | 0.0 | 5.50 Comm | 0.016301 | 0.016301 | 0.016301 | 0.0 | 3.99 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.06 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.19 Other | | 0.04857 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 999884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999884 -342.93043 -342.93043 189.59809 -234.03101 -2.1682598 804.99353 -342.93043 0 999900 -342.93414 -342.93414 -69.166639 -37.407755 -159.34654 -10.745621 -342.93414 0 1000000 -342.93473 -342.93473 3.597157 3.0176122 2.8750068 4.8988521 -342.93473 0 1000100 -342.93479 -342.93479 -0.041202741 -0.45966235 -0.1254842 0.46153832 -342.93479 0 1000200 -342.93479 -342.93479 0.059418167 0.95929002 -1.179464 0.39842845 -342.93479 0 1000300 -342.93479 -342.93479 -0.0013598643 -0.01740356 0.019487734 -0.0061637672 -342.93479 0 1000400 -342.93479 -342.93479 -0.0026286727 -0.0035966073 -0.00012901945 -0.0041603914 -342.93479 0 1000500 -342.93479 -342.93479 -9.0952679e-07 3.4463235e-06 -2.6297112e-06 -3.5451927e-06 -342.93479 0 1000600 -342.93479 -342.93479 3.7263475e-08 7.3299347e-08 6.0876214e-08 -2.2385136e-08 -342.93479 0 1000662 -342.93479 -342.93479 6.8245927e-09 2.3645885e-08 7.0544549e-09 -1.0226562e-08 -342.93479 0 Loop time of 0.792111 on 1 procs for 778 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.930432369 -342.934788379 -342.934788379 Force two-norm initial, final = 1.07113 3.95599e-11 Force max component initial, final = 0.997403 2.93108e-11 Final line search alpha, max atom move = 1 2.93108e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61695 | 0.61695 | 0.61695 | 0.0 | 77.89 Neigh | 0.058792 | 0.058792 | 0.058792 | 0.0 | 7.42 Comm | 0.016953 | 0.016953 | 0.016953 | 0.0 | 2.14 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.03 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.11 Other | | 0.09831 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1000662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000662 -342.87257 -342.87257 189.99454 -131.85348 11.855881 689.98121 -342.87257 0 1000700 -342.87554 -342.87554 27.169148 105.62043 -46.055259 21.942269 -342.87554 0 1000800 -342.8757 -342.8757 1.3819721 1.7550378 -8.2096643 10.600543 -342.8757 0 1000900 -342.8757 -342.8757 -1.6588574 -2.4142446 0.58646943 -3.1487971 -342.8757 0 1001000 -342.8757 -342.8757 -0.038635237 0.017251475 -0.15645331 0.023296121 -342.8757 0 1001100 -342.87571 -342.87571 0.11520895 0.26042483 -0.0066718936 0.09187392 -342.87571 0 1001200 -342.87571 -342.87571 0.0035771283 -0.026138904 0.041434639 -0.0045643497 -342.87571 0 1001300 -342.87571 -342.87571 0.0040203008 -0.037932574 0.034967495 0.015025982 -342.87571 0 1001400 -342.87571 -342.87571 0.040246426 0.027997965 0.0064905459 0.086250767 -342.87571 0 1001500 -342.87571 -342.87571 -7.0710776e-05 -0.00018878234 2.2607118e-05 -4.5957103e-05 -342.87571 0 1001600 -342.87571 -342.87571 -7.048948e-06 -1.682314e-05 1.8743475e-06 -6.1980515e-06 -342.87571 0 1001671 -342.87571 -342.87571 2.1043097e-07 -2.9794719e-08 6.1530812e-08 5.9955682e-07 -342.87571 0 Loop time of 0.623144 on 1 procs for 1009 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.872565619 -342.875705133 -342.875705133 Force two-norm initial, final = 0.898739 1.05611e-09 Force max component initial, final = 0.855098 7.42973e-10 Final line search alpha, max atom move = 1 7.42973e-10 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51305 | 0.51305 | 0.51305 | 0.0 | 82.33 Neigh | 0.026146 | 0.026146 | 0.026146 | 0.0 | 4.20 Comm | 0.020447 | 0.020447 | 0.020447 | 0.0 | 3.28 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.04 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.15 Other | | 0.06227 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1001671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001671 -342.83265 -342.83265 169.86562 -57.381801 18.263232 548.71544 -342.83265 0 1001700 -342.83446 -342.83446 -15.263082 67.451914 -69.177259 -44.063901 -342.83446 0 1001800 -342.83461 -342.83461 -9.0407077 -13.696829 -4.6748097 -8.7504845 -342.83461 0 1001900 -342.83462 -342.83462 -0.61977355 -0.56766708 -0.84766381 -0.44398975 -342.83462 0 1002000 -342.83462 -342.83462 0.4341603 0.79872162 0.14941203 0.35434724 -342.83462 0 1002100 -342.83462 -342.83462 -0.063935085 -0.17771162 -0.010794796 -0.0032988447 -342.83462 0 1002200 -342.83462 -342.83462 -0.0023480064 0.0042225081 -0.008184652 -0.0030818754 -342.83462 0 1002300 -342.83462 -342.83462 -0.0020229026 0.0082642289 -0.013215096 -0.0011178406 -342.83462 0 1002400 -342.83462 -342.83462 -0.00065827745 -0.00053341656 -0.00080385707 -0.00063755874 -342.83462 0 1002459 -342.83462 -342.83462 2.1216822e-05 1.3635391e-05 2.9070941e-05 2.0944134e-05 -342.83462 0 Loop time of 0.775268 on 1 procs for 788 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.832651295 -342.834618742 -342.834618742 Force two-norm initial, final = 0.706627 4.75853e-08 Force max component initial, final = 0.680175 3.60415e-08 Final line search alpha, max atom move = 1 3.60415e-08 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5837 | 0.5837 | 0.5837 | 0.0 | 75.29 Neigh | 0.03585 | 0.03585 | 0.03585 | 0.0 | 4.62 Comm | 0.015339 | 0.015339 | 0.015339 | 0.0 | 1.98 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.03 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.09 Other | | 0.1394 | | | 17.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1002459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002459 -342.80741 -342.80741 134.43757 -10.670754 19.753341 394.23012 -342.80741 0 1002500 -342.8084 -342.8084 -33.314599 -11.231849 -23.235038 -65.476909 -342.8084 0 1002600 -342.80844 -342.80844 -2.9160187 -6.3419683 0.22659504 -2.6326828 -342.80844 0 1002700 -342.80845 -342.80845 -0.140829 -1.1366972 -0.15998265 0.87419282 -342.80845 0 1002800 -342.80845 -342.80845 0.028944037 0.01577078 0.015355433 0.055705897 -342.80845 0 1002900 -342.80845 -342.80845 0.00075199678 0.00024692628 0.00041887255 0.0015901915 -342.80845 0 1003000 -342.80845 -342.80845 0.00043566924 5.1008361e-06 0.0012003536 0.00010155325 -342.80845 0 1003100 -342.80845 -342.80845 3.5015052e-05 4.4071277e-05 2.6373356e-05 3.4600522e-05 -342.80845 0 1003200 -342.80845 -342.80845 -6.480333e-07 -7.1149135e-07 -4.947449e-07 -7.3786365e-07 -342.80845 0 1003300 -342.80845 -342.80845 -6.0358844e-08 -8.3328391e-08 -6.0085122e-08 -3.7663017e-08 -342.80845 0 1003400 -342.80845 -342.80845 -1.6636767e-08 -4.4976572e-08 -1.2887873e-08 7.9541447e-09 -342.80845 0 1003500 -342.80845 -342.80845 -1.5974235e-09 1.3737245e-08 4.8775959e-09 -2.3407111e-08 -342.80845 0 1003600 -342.80845 -342.80845 -2.0580427e-08 -3.806786e-08 -3.2571452e-09 -2.0416276e-08 -342.80845 0 1003638 -342.80845 -342.80845 -2.1019394e-09 -2.895095e-09 -5.079234e-09 1.6685107e-09 -342.80845 0 Loop time of 0.719597 on 1 procs for 1179 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.807409697 -342.808450798 -342.808450798 Force two-norm initial, final = 0.506012 1.00751e-11 Force max component initial, final = 0.488771 6.29814e-12 Final line search alpha, max atom move = 1 6.29814e-12 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51181 | 0.51181 | 0.51181 | 0.0 | 71.13 Neigh | 0.05917 | 0.05917 | 0.05917 | 0.0 | 8.22 Comm | 0.034302 | 0.034302 | 0.034302 | 0.0 | 4.77 Output | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.06 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.14 Other | | 0.1128 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 102 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003638 -342.79457 -342.79457 80.716776 6.1539209 14.393494 221.60291 -342.79457 0 1003700 -342.79493 -342.79493 13.873244 11.535298 21.576527 8.5079065 -342.79493 0 1003800 -342.79494 -342.79494 4.5144167 5.0439777 -0.67141004 9.1706825 -342.79494 0 1003900 -342.79495 -342.79495 0.76455807 1.0308411 -0.68046191 1.943295 -342.79495 0 1004000 -342.79495 -342.79495 -0.25062453 0.091606397 -0.31114873 -0.53233124 -342.79495 0 1004100 -342.79495 -342.79495 -0.18527862 -0.27492421 -0.061072087 -0.21983957 -342.79495 0 1004200 -342.79495 -342.79495 -0.012863023 -0.009953638 -0.0089738705 -0.019661561 -342.79495 0 1004300 -342.79495 -342.79495 -0.0025030949 -0.0011563964 -0.0031991851 -0.003153703 -342.79495 0 1004400 -342.79495 -342.79495 -1.0774161e-06 -8.9928847e-05 2.0831794e-05 6.5864805e-05 -342.79495 0 1004500 -342.79495 -342.79495 -6.2255886e-08 -1.0047113e-07 -4.3787196e-08 -4.2509336e-08 -342.79495 0 1004600 -342.79495 -342.79495 -6.2435001e-09 1.3739287e-09 -1.9327427e-08 -7.7700223e-10 -342.79495 0 1004630 -342.79495 -342.79495 -3.8657425e-09 -7.3632948e-10 -6.0762778e-09 -4.7846202e-09 -342.79495 0 Loop time of 0.41992 on 1 procs for 992 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.79457109 -342.794946264 -342.794946264 Force two-norm initial, final = 0.28589 1.45217e-11 Force max component initial, final = 0.274786 7.53517e-12 Final line search alpha, max atom move = 1 7.53517e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33583 | 0.33583 | 0.33583 | 0.0 | 79.97 Neigh | 0.01286 | 0.01286 | 0.01286 | 0.0 | 3.06 Comm | 0.017113 | 0.017113 | 0.017113 | 0.0 | 4.08 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.06 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.23 Other | | 0.05291 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 56 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 : 1004630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004630 -342.79283 -342.79283 13.589134 2.3897365 2.715033 35.662632 -342.79283 0 1004700 -342.79291 -342.79291 -3.5375834 -0.85635832 -4.0731105 -5.6832814 -342.79291 0 1004800 -342.79291 -342.79291 1.798037 0.047498892 2.9539285 2.3926836 -342.79291 0 1004900 -342.79291 -342.79291 -0.18523124 -0.031933487 -0.34923135 -0.17452886 -342.79291 0 1005000 -342.79291 -342.79291 0.058621895 0.11742908 0.068553208 -0.0101166 -342.79291 0 1005100 -342.79291 -342.79291 -0.053927527 -0.21932275 -0.019197418 0.076737589 -342.79291 0 1005200 -342.79291 -342.79291 -0.010640701 -0.015737365 -0.0045475182 -0.011637219 -342.79291 0 1005300 -342.79291 -342.79291 -0.0015981502 -0.0021436544 -0.00073285404 -0.0019179423 -342.79291 0 1005400 -342.79291 -342.79291 -3.0051099e-09 1.9917174e-07 -5.6500941e-06 5.441907e-06 -342.79291 0 1005500 -342.79291 -342.79291 -6.9095636e-09 -1.2845353e-08 3.3402486e-09 -1.1223587e-08 -342.79291 0 1005600 -342.79291 -342.79291 -5.6897651e-10 -2.684433e-08 1.8126767e-09 2.3324724e-08 -342.79291 0 1005700 -342.79291 -342.79291 1.2826125e-09 -6.0198646e-09 2.3486317e-09 7.5190704e-09 -342.79291 0 1005747 -342.79291 -342.79291 -9.4537993e-10 1.1693384e-09 -3.8384015e-12 -4.0016398e-09 -342.79291 0 Loop time of 0.711995 on 1 procs for 1117 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.792830416 -342.792914475 -342.792914475 Force two-norm initial, final = 0.0571251 5.54332e-12 Force max component initial, final = 0.0442253 4.96245e-12 Final line search alpha, max atom move = 1 4.96245e-12 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58161 | 0.58161 | 0.58161 | 0.0 | 81.69 Neigh | 0.0092893 | 0.0092893 | 0.0092893 | 0.0 | 1.30 Comm | 0.052896 | 0.052896 | 0.052896 | 0.0 | 7.43 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.05 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.15 Other | | 0.06674 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1005747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005747 -342.80194 -342.80194 -56.056712 -6.6296103 -10.571768 -150.96876 -342.80194 0 1005800 -342.80215 -342.80215 -3.5473151 -5.2050564 -1.5761548 -3.8607341 -342.80215 0 1005900 -342.80216 -342.80216 3.1975837 7.8543861 2.0714299 -0.33306489 -342.80216 0 1006000 -342.80216 -342.80216 0.78913023 -0.075168973 0.42293599 2.0196237 -342.80216 0 1006100 -342.80216 -342.80216 0.30863372 1.1514252 -0.35195142 0.12642737 -342.80216 0 1006200 -342.80216 -342.80216 0.0096593873 -0.048413258 0.02101017 0.056381251 -342.80216 0 1006300 -342.80216 -342.80216 0.00075363683 -0.002984931 0.0012959907 0.0039498508 -342.80216 0 1006400 -342.80216 -342.80216 0.00017501219 6.3722963e-05 0.00014726732 0.00031404628 -342.80216 0 1006500 -342.80216 -342.80216 -6.735878e-09 3.3595295e-07 1.8575743e-06 -2.2137349e-06 -342.80216 0 1006600 -342.80216 -342.80216 -4.9017982e-08 -1.2717636e-07 -3.1832497e-08 1.1954916e-08 -342.80216 0 1006700 -342.80216 -342.80216 -6.4860617e-09 -1.2219862e-08 2.4899911e-09 -9.7283142e-09 -342.80216 0 1006715 -342.80216 -342.80216 3.3139123e-09 7.5588697e-09 3.9120118e-09 -1.5291445e-09 -342.80216 0 Loop time of 0.97067 on 1 procs for 968 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.801941648 -342.802159513 -342.802159513 Force two-norm initial, final = 0.196253 1.08014e-11 Force max component initial, final = 0.187219 9.37332e-12 Final line search alpha, max atom move = 1 9.37332e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77702 | 0.77702 | 0.77702 | 0.0 | 80.05 Neigh | 0.012705 | 0.012705 | 0.012705 | 0.0 | 1.31 Comm | 0.051549 | 0.051549 | 0.051549 | 0.0 | 5.31 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.03 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.10 Other | | 0.1281 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1006715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006715 -342.82279 -342.82279 -111.71221 1.5819138 -17.993223 -318.72533 -342.82279 0 1006800 -342.82351 -342.82351 -5.4404365 -0.86478992 -7.0661447 -8.3903749 -342.82351 0 1006900 -342.82352 -342.82352 -2.6052651 -3.422837 -1.6861768 -2.7067814 -342.82352 0 1007000 -342.82352 -342.82352 0.2258661 0.75628435 0.40220236 -0.48088843 -342.82352 0 1007100 -342.82352 -342.82352 0.026589332 -0.039354893 0.052018911 0.067103977 -342.82352 0 1007183 -342.82352 -342.82352 -0.0034445291 0.0038145908 -0.012923258 -0.0012249204 -342.82352 0 Loop time of 0.532949 on 1 procs for 468 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.822788358 -342.82352434 -342.82352434 Force two-norm initial, final = 0.409179 1.92144e-05 Force max component initial, final = 0.395233 1.60235e-05 Final line search alpha, max atom move = 1 1.60235e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39059 | 0.39059 | 0.39059 | 0.0 | 73.29 Neigh | 0.082968 | 0.082968 | 0.082968 | 0.0 | 15.57 Comm | 0.011155 | 0.011155 | 0.011155 | 0.0 | 2.09 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.09 Other | | 0.04765 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1007183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007183 -342.85736 -342.85736 -145.93446 40.098195 -17.636118 -460.26544 -342.85736 0 1007200 -342.85871 -342.85871 -154.01057 -175.00953 -145.21789 -141.80429 -342.85871 0 1007300 -342.85886 -342.85886 -9.7082347 -5.5671404 -12.075446 -11.482118 -342.85886 0 1007400 -342.85887 -342.85887 -2.2120353 -4.4672514 -1.1826206 -0.98623388 -342.85887 0 1007500 -342.85887 -342.85887 -0.01398372 -0.016063242 0.002429865 -0.028317782 -342.85887 0 1007600 -342.85887 -342.85887 3.5496103e-06 2.1450169e-05 4.4200729e-05 -5.5002068e-05 -342.85887 0 1007671 -342.85887 -342.85887 4.3360218e-06 5.1502373e-06 4.9458749e-06 2.9119532e-06 -342.85887 0 Loop time of 0.468766 on 1 procs for 488 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.85736026 -342.858872056 -342.858872056 Force two-norm initial, final = 0.59169 1.15533e-08 Force max component initial, final = 0.570676 6.38428e-09 Final line search alpha, max atom move = 1 6.38428e-09 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3267 | 0.3267 | 0.3267 | 0.0 | 69.69 Neigh | 0.036917 | 0.036917 | 0.036917 | 0.0 | 7.88 Comm | 0.014244 | 0.014244 | 0.014244 | 0.0 | 3.04 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.04 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.13 Other | | 0.0901 | | | 19.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1007671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007671 -342.90853 -342.90853 -162.53231 107.03578 -12.055698 -582.577 -342.90853 0 1007700 -342.91081 -342.91081 -8.8427014 22.982174 23.599503 -73.109781 -342.91081 0 1007800 -342.91101 -342.91101 2.0099124 11.210515 4.8641106 -10.044888 -342.91101 0 1007900 -342.91102 -342.91102 0.056859674 0.023257946 0.27962026 -0.13229918 -342.91102 0 1008000 -342.91102 -342.91102 -0.022855315 -0.071937595 0.0063716379 -0.0029999867 -342.91102 0 1008100 -342.91102 -342.91102 0.0077798471 0.01242882 0.0023548766 0.008555845 -342.91102 0 1008200 -342.91102 -342.91102 0.00076946909 0.00032237702 -0.00076350628 0.0027495365 -342.91102 0 1008300 -342.91102 -342.91102 0.00015799921 0.00056509738 -0.00041254566 0.00032144591 -342.91102 0 1008400 -342.91102 -342.91102 0.00047755253 1.4881437e-05 0.00022185451 0.0011959216 -342.91102 0 1008500 -342.91102 -342.91102 -1.9486222e-07 -1.9234685e-07 -1.7292163e-07 -2.1931818e-07 -342.91102 0 1008516 -342.91102 -342.91102 -1.2062398e-09 -7.7843823e-09 -8.0905877e-10 4.9747216e-09 -342.91102 0 Loop time of 0.576849 on 1 procs for 845 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.90852825 -342.911020219 -342.911020219 Force two-norm initial, final = 0.757476 1.87926e-11 Force max component initial, final = 0.722202 9.64702e-12 Final line search alpha, max atom move = 1 9.64702e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46404 | 0.46404 | 0.46404 | 0.0 | 80.44 Neigh | 0.024212 | 0.024212 | 0.024212 | 0.0 | 4.20 Comm | 0.021415 | 0.021415 | 0.021415 | 0.0 | 3.71 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.04 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.20 Other | | 0.0658 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1008516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008516 -342.97971 -342.97971 -166.00479 196.23668 -2.6140305 -691.63703 -342.97971 0 1008600 -342.98327 -342.98327 -8.6273608 -7.3906104 -5.1872735 -13.304198 -342.98327 0 1008700 -342.98335 -342.98335 -0.080421483 -5.8851301 -0.30067002 5.9445357 -342.98335 0 1008800 -342.98336 -342.98336 -0.30179657 0.1916864 -0.10104254 -0.99603359 -342.98336 0 1008900 -342.98336 -342.98336 -0.087180244 0.068490789 -0.17310439 -0.15692713 -342.98336 0 1009000 -342.98336 -342.98336 -0.0791013 -0.020788197 -0.10383159 -0.11268411 -342.98336 0 1009100 -342.98336 -342.98336 -0.081291825 0.045688675 -0.097788029 -0.19177612 -342.98336 0 1009200 -342.98336 -342.98336 -0.064243826 0.033573824 -0.098169085 -0.12813622 -342.98336 0 1009300 -342.98336 -342.98336 -0.022132953 -0.046381769 -0.016760699 -0.0032563915 -342.98336 0 1009400 -342.98336 -342.98336 -0.00013667732 -0.0018495066 0.00028867025 0.0011508044 -342.98336 0 1009500 -342.98336 -342.98336 2.9090186e-06 -4.9035222e-05 1.9205776e-05 3.8556502e-05 -342.98336 0 1009600 -342.98336 -342.98336 6.1279349e-08 -1.8119407e-08 1.0290347e-07 9.9053986e-08 -342.98336 0 1009700 -342.98336 -342.98336 -3.583478e-09 -5.0277347e-09 -6.5406246e-10 -5.0686369e-09 -342.98336 0 1009758 -342.98336 -342.98336 -1.6844811e-09 1.138572e-11 -1.4695798e-09 -3.5952492e-09 -342.98336 0 Loop time of 1.05155 on 1 procs for 1242 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.979713788 -342.983359375 -342.983359375 Force two-norm initial, final = 0.918176 5.07592e-12 Force max component initial, final = 0.85722 4.45651e-12 Final line search alpha, max atom move = 1 4.45651e-12 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81342 | 0.81342 | 0.81342 | 0.0 | 77.35 Neigh | 0.066648 | 0.066648 | 0.066648 | 0.0 | 6.34 Comm | 0.025993 | 0.025993 | 0.025993 | 0.0 | 2.47 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.04 Modify | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 0.13 Other | | 0.1437 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009758 -343.07362 -343.07362 -147.21921 309.99541 15.331974 -766.98502 -343.07362 0 1009800 -343.07793 -343.07793 -20.743106 -83.419116 54.769958 -33.580161 -343.07793 0 1009900 -343.07821 -343.07821 -19.626272 -28.186464 -3.2312506 -27.461102 -343.07821 0 1010000 -343.07823 -343.07823 1.1805689 0.61442988 1.6836284 1.2436483 -343.07823 0 1010100 -343.07823 -343.07823 0.89888196 2.0119355 -0.39442558 1.0791359 -343.07823 0 1010200 -343.07823 -343.07823 0.011319692 0.014425292 -0.010305027 0.029838809 -343.07823 0 1010282 -343.07823 -343.07823 0.0021343906 0.0028536586 0.00063726348 0.0029122498 -343.07823 0 Loop time of 0.362043 on 1 procs for 524 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 = -343.073615241 -343.078233354 -343.078233354 Force two-norm initial, final = 1.05464 5.17496e-06 Force max component initial, final = 0.950388 3.60935e-06 Final line search alpha, max atom move = 1 3.60935e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25613 | 0.25613 | 0.25613 | 0.0 | 70.75 Neigh | 0.028479 | 0.028479 | 0.028479 | 0.0 | 7.87 Comm | 0.012722 | 0.012722 | 0.012722 | 0.0 | 3.51 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.05 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.15 Other | | 0.06398 | | | 17.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1010282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010282 -343.19049 -343.19049 -91.525411 465.32608 45.406854 -785.30916 -343.19049 0 1010300 -343.19467 -343.19467 -7.9332452 15.959718 -23.265437 -16.494016 -343.19467 0 1010400 -343.1954 -343.1954 -3.1991496 -2.7195131 -4.7959924 -2.0819434 -343.1954 0 1010500 -343.19547 -343.19547 -1.6883444 -0.87860761 -2.9689839 -1.2174417 -343.19547 0 1010600 -343.19547 -343.19547 -0.059867804 -0.034642254 -0.10736511 -0.037596044 -343.19547 0 1010700 -343.19547 -343.19547 0.00073436889 -0.014441875 0.030321496 -0.013676514 -343.19547 0 1010800 -343.19547 -343.19547 0.0003161375 0.0021820759 -0.00067041072 -0.00056325265 -343.19547 0 1010900 -343.19547 -343.19547 0.0002025786 -0.00093813775 0.00085392239 0.00069195116 -343.19547 0 1011000 -343.19547 -343.19547 5.8709085e-06 8.3424939e-06 2.0889992e-06 7.1812324e-06 -343.19547 0 1011061 -343.19547 -343.19547 -3.7319193e-08 -2.3900104e-07 1.4033457e-07 -1.329111e-08 -343.19547 0 Loop time of 0.472107 on 1 procs for 779 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.190485106 -343.195472282 -343.195472282 Force two-norm initial, final = 1.16072 3.89405e-10 Force max component initial, final = 0.972877 2.95907e-10 Final line search alpha, max atom move = 1 2.95907e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37001 | 0.37001 | 0.37001 | 0.0 | 78.37 Neigh | 0.034175 | 0.034175 | 0.034175 | 0.0 | 7.24 Comm | 0.017492 | 0.017492 | 0.017492 | 0.0 | 3.71 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.06 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.17 Other | | 0.04934 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8519 ave 8519 max 8519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8519 Ave neighs/atom = 73.4397 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011061 -343.32566 -343.32566 23.806135 703.7165 88.159081 -720.45718 -343.32566 0 1011100 -343.32987 -343.32987 6.6415025 3.3225329 1.5614729 15.040502 -343.32987 0 1011200 -343.33014 -343.33014 -1.109277 -1.6570393 -1.9171287 0.24633706 -343.33014 0 1011300 -343.33015 -343.33015 -0.99810091 -1.4908223 -1.0602289 -0.44325146 -343.33015 0 1011400 -343.33016 -343.33016 -0.0090127066 0.0058854375 0.066235205 -0.099158762 -343.33016 0 1011500 -343.33016 -343.33016 0.00057374234 8.7898757e-05 0.00063163832 0.0010016899 -343.33016 0 Loop time of 0.331276 on 1 procs for 439 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.325656473 -343.330158305 -343.330158305 Force two-norm initial, final = 1.27456 1.47846e-06 Force max component initial, final = 0.892392 1.24136e-06 Final line search alpha, max atom move = 1 1.24136e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21412 | 0.21412 | 0.21412 | 0.0 | 64.64 Neigh | 0.060941 | 0.060941 | 0.060941 | 0.0 | 18.40 Comm | 0.030525 | 0.030525 | 0.030525 | 0.0 | 9.21 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.04 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.12 Other | | 0.02516 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1011500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011500 -343.46952 -343.46952 151.79032 936.47922 125.61074 -606.71901 -343.46952 0 1011600 -343.4731 -343.4731 -0.67511688 -1.3112415 -1.7909523 1.0768432 -343.4731 0 1011700 -343.47312 -343.47312 -0.026862056 -0.68936618 0.21203424 0.39674577 -343.47312 0 1011800 -343.47312 -343.47312 0.18345919 -0.028871403 0.34542135 0.23382762 -343.47312 0 1011900 -343.47312 -343.47312 -0.016803284 -0.063653556 -0.067408664 0.080652368 -343.47312 0 1012000 -343.47312 -343.47312 0.0055813741 0.042539127 0.01473538 -0.040530385 -343.47312 0 1012013 -343.47312 -343.47312 -0.0062594792 -0.0048747213 -0.0025494284 -0.011354288 -343.47312 0 Loop time of 0.299035 on 1 procs for 513 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 = -343.469523087 -343.473121259 -343.473121259 Force two-norm initial, final = 1.40538 2.14199e-05 Force max component initial, final = 1.15993 1.40731e-05 Final line search alpha, max atom move = 1 1.40731e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2202 | 0.2202 | 0.2202 | 0.0 | 73.64 Neigh | 0.028176 | 0.028176 | 0.028176 | 0.0 | 9.42 Comm | 0.012977 | 0.012977 | 0.012977 | 0.0 | 4.34 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.07 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.18 Other | | 0.03693 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 101 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012013 -343.60833 -343.60833 125.7985 843.09499 122.6648 -588.36429 -343.60833 0 1012100 -343.61175 -343.61175 -18.352709 -14.999927 9.1426647 -49.200866 -343.61175 0 1012200 -343.61181 -343.61181 -0.13348714 -0.32131277 -0.25132762 0.17217898 -343.61181 0 1012300 -343.61181 -343.61181 -0.12819399 0.032371118 -0.16970403 -0.24724907 -343.61181 0 1012400 -343.61181 -343.61181 0.028362205 -0.12816906 0.68689988 -0.4736442 -343.61181 0 1012500 -343.61181 -343.61181 -0.0006420722 -0.003026711 -0.010314965 0.01141546 -343.61181 0 1012600 -343.61181 -343.61181 -2.6965476e-07 -4.6210315e-07 1.2339989e-06 -1.58086e-06 -343.61181 0 1012635 -343.61181 -343.61181 9.031614e-09 -1.1518928e-06 1.1034788e-06 7.5508868e-08 -343.61181 0 Loop time of 0.413407 on 1 procs for 622 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.608333023 -343.611814624 -343.611814624 Force two-norm initial, final = 1.29772 4.57839e-09 Force max component initial, final = 1.0444 1.42585e-09 Final line search alpha, max atom move = 1 1.42585e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32673 | 0.32673 | 0.32673 | 0.0 | 79.03 Neigh | 0.028699 | 0.028699 | 0.028699 | 0.0 | 6.94 Comm | 0.017229 | 0.017229 | 0.017229 | 0.0 | 4.17 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.04 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.17 Other | | 0.03986 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 95 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012635 -343.73197 -343.73197 -202.23545 112.974 80.898323 -800.57868 -343.73197 0 1012700 -343.73819 -343.73819 -15.085321 -44.17795 -42.509076 41.431065 -343.73819 0 1012800 -343.73833 -343.73833 1.3414636 10.523169 -27.802491 21.303713 -343.73833 0 1012900 -343.73834 -343.73834 -0.61773057 -1.5533163 -0.57145357 0.2715781 -343.73834 0 1013000 -343.73835 -343.73835 0.016460712 -0.094253729 0.3201915 -0.17655564 -343.73835 0 1013100 -343.73835 -343.73835 -0.00011981746 0.00097491411 -0.0028006498 0.0014662833 -343.73835 0 1013200 -343.73835 -343.73835 -0.00011059748 7.6421576e-05 -0.00011250642 -0.00029570758 -343.73835 0 1013300 -343.73835 -343.73835 6.6015979e-08 4.2779991e-08 1.2103322e-07 3.4234721e-08 -343.73835 0 1013351 -343.73835 -343.73835 -1.9052721e-07 -2.308029e-07 -3.3063803e-08 -3.0771493e-07 -343.73835 0 Loop time of 0.384401 on 1 procs for 716 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 = -343.731966015 -343.738348272 -343.738348272 Force two-norm initial, final = 1.0458 4.82247e-10 Force max component initial, final = 0.991851 3.81364e-10 Final line search alpha, max atom move = 1 3.81364e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27999 | 0.27999 | 0.27999 | 0.0 | 72.84 Neigh | 0.040978 | 0.040978 | 0.040978 | 0.0 | 10.66 Comm | 0.017389 | 0.017389 | 0.017389 | 0.0 | 4.52 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.06 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.21 Other | | 0.04502 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 159 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013351 -343.84266 -343.84266 -565.00026 -720.17499 57.420029 -1032.2458 -343.84266 0 1013400 -343.85236 -343.85236 -78.753391 -10.118816 -89.657467 -136.48389 -343.85236 0 1013500 -343.85284 -343.85284 4.6115707 -1.9628181 -1.4828828 17.280413 -343.85284 0 1013600 -343.85287 -343.85287 -9.82003 -6.500855 -9.7311154 -13.22812 -343.85287 0 1013700 -343.85287 -343.85287 0.0014720626 0.018964507 0.78076795 -0.79531627 -343.85287 0 1013800 -343.85287 -343.85287 0.034203584 0.039047942 -0.037786776 0.10134959 -343.85287 0 1013900 -343.85287 -343.85287 0.056774355 0.012810029 0.096807957 0.060705078 -343.85287 0 1014000 -343.85287 -343.85287 0.022434891 -0.0064849095 0.041925817 0.031863765 -343.85287 0 1014100 -343.85287 -343.85287 -0.0017896611 0.001381913 -0.0050813868 -0.0016695096 -343.85287 0 1014200 -343.85287 -343.85287 3.4034578e-05 -3.4956037e-05 1.524028e-05 0.00012181949 -343.85287 0 1014300 -343.85287 -343.85287 2.2766482e-06 2.9287089e-06 1.8850122e-06 2.0162237e-06 -343.85287 0 1014400 -343.85287 -343.85287 7.0512658e-09 1.4591408e-09 -5.2869467e-09 2.4981603e-08 -343.85287 0 1014483 -343.85287 -343.85287 -1.4619453e-09 -1.7273087e-09 -4.1834071e-09 1.5248799e-09 -343.85287 0 Loop time of 0.748867 on 1 procs for 1132 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.842664086 -343.852871628 -343.852871628 Force two-norm initial, final = 1.60169 6.91887e-12 Force max component initial, final = 1.27864 5.17764e-12 Final line search alpha, max atom move = 1 5.17764e-12 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56644 | 0.56644 | 0.56644 | 0.0 | 75.64 Neigh | 0.039581 | 0.039581 | 0.039581 | 0.0 | 5.29 Comm | 0.02675 | 0.02675 | 0.02675 | 0.0 | 3.57 Output | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.06 Modify | 0.0012887 | 0.0012887 | 0.0012887 | 0.0 | 0.17 Other | | 0.1143 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 156 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 : 1014483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014483 -343.94137 -343.94137 -647.94975 -1016.5856 88.91546 -1016.1791 -343.94137 0 1014500 -343.95052 -343.95052 -43.362098 -46.876398 -29.120502 -54.089394 -343.95052 0 1014600 -343.95164 -343.95164 1.0786111 2.0069179 -1.7677778 2.9966932 -343.95164 0 1014700 -343.95166 -343.95166 -4.7849709 -8.2294106 -1.9961041 -4.1293979 -343.95166 0 1014800 -343.95167 -343.95167 -0.27791967 -0.32030772 0.32690036 -0.84035167 -343.95167 0 1014900 -343.95167 -343.95167 0.053948602 0.32606654 -0.12120093 -0.043019808 -343.95167 0 1015000 -343.95167 -343.95167 0.010032324 0.016678321 0.002321036 0.011097615 -343.95167 0 1015100 -343.95167 -343.95167 0.00099216614 0.00092283923 -0.0057635671 0.0078172262 -343.95167 0 1015121 -343.95167 -343.95167 0.0023435522 0.0013681113 0.0033756122 0.0022869332 -343.95167 0 Loop time of 0.439528 on 1 procs for 638 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.941367195 -343.95166633 -343.95166633 Force two-norm initial, final = 1.81903 5.69937e-06 Force max component initial, final = 1.25861 4.17496e-06 Final line search alpha, max atom move = 1 4.17496e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34208 | 0.34208 | 0.34208 | 0.0 | 77.83 Neigh | 0.032279 | 0.032279 | 0.032279 | 0.0 | 7.34 Comm | 0.013695 | 0.013695 | 0.013695 | 0.0 | 3.12 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.06 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.14 Other | | 0.0506 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015121 -344.01711 -344.01711 -523.36504 -916.78059 151.48977 -804.8043 -344.01711 0 1015200 -344.02397 -344.02397 10.350388 10.768525 10.628353 9.6542868 -344.02397 0 1015300 -344.02412 -344.02412 -1.9432105 -8.1308872 1.2394844 1.0617712 -344.02412 0 1015400 -344.02412 -344.02412 -0.61922385 -1.0445213 -0.63581792 -0.17733237 -344.02412 0 1015500 -344.02412 -344.02412 0.16784324 0.18689905 0.13376414 0.18286653 -344.02412 0 1015600 -344.02412 -344.02412 -0.02663747 -0.014684004 -0.031467679 -0.033760726 -344.02412 0 1015700 -344.02412 -344.02412 8.1497888e-05 0.001468625 0.00018424242 -0.0014083737 -344.02412 0 1015800 -344.02412 -344.02412 0.00015195854 0.00018071301 0.00012279461 0.00015236799 -344.02412 0 1015900 -344.02412 -344.02412 -3.3782199e-09 -1.0300649e-08 5.2670614e-09 -5.1010724e-09 -344.02412 0 1015917 -344.02412 -344.02412 1.5093559e-09 -1.9810729e-09 -6.5043161e-09 1.3013457e-08 -344.02412 0 Loop time of 0.401139 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 = -344.017114291 -344.024120507 -344.024120507 Force two-norm initial, final = 1.54886 1.94021e-11 Force max component initial, final = 1.13443 1.61015e-11 Final line search alpha, max atom move = 1 1.61015e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2949 | 0.2949 | 0.2949 | 0.0 | 73.52 Neigh | 0.03759 | 0.03759 | 0.03759 | 0.0 | 9.37 Comm | 0.017114 | 0.017114 | 0.017114 | 0.0 | 4.27 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.06 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.20 Other | | 0.05051 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 137 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 : 1015917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015917 -344.06128 -344.06128 -296.63734 -665.21013 234.30259 -459.00449 -344.06128 0 1016000 -344.06416 -344.06416 7.8414396 38.514362 48.580222 -63.570265 -344.06416 0 1016100 -344.06423 -344.06423 1.3775352 0.91691155 3.2049663 0.010727717 -344.06423 0 1016200 -344.06424 -344.06424 -1.6918762 -4.9074369 0.00040747034 -0.16859927 -344.06424 0 1016300 -344.06424 -344.06424 -0.52009494 -0.40031895 -0.59235734 -0.56760853 -344.06424 0 1016400 -344.06424 -344.06424 -0.0044949455 -0.0014862533 0.0078389365 -0.01983752 -344.06424 0 1016500 -344.06424 -344.06424 -0.020596959 -0.026745802 -0.020157845 -0.014887229 -344.06424 0 1016600 -344.06424 -344.06424 -2.1854509e-05 -1.552014e-05 1.9119728e-05 -6.9163114e-05 -344.06424 0 1016700 -344.06424 -344.06424 2.3191596e-07 4.7377216e-07 2.6445402e-07 -4.2478299e-08 -344.06424 0 1016800 -344.06424 -344.06424 -8.5335547e-09 4.76295e-10 -1.8131578e-08 -7.9453815e-09 -344.06424 0 1016864 -344.06424 -344.06424 -2.264929e-10 1.5349513e-09 1.8416455e-10 -2.3985945e-09 -344.06424 0 Loop time of 0.436985 on 1 procs for 947 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.06127872 -344.064241758 -344.064241758 Force two-norm initial, final = 1.05665 3.80298e-12 Force max component initial, final = 0.822783 2.96664e-12 Final line search alpha, max atom move = 1 2.96664e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33413 | 0.33413 | 0.33413 | 0.0 | 76.46 Neigh | 0.028346 | 0.028346 | 0.028346 | 0.0 | 6.49 Comm | 0.018569 | 0.018569 | 0.018569 | 0.0 | 4.25 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.06 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.19 Other | | 0.05483 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1016864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016864 -344.07215 -344.07215 -19.936852 -362.1919 331.25602 -28.874679 -344.07215 0 1016900 -344.073 -344.073 9.5478026 32.146512 3.9846381 -7.4877422 -344.073 0 1017000 -344.07305 -344.07305 1.0856609 3.0735824 -0.55651759 0.73991801 -344.07305 0 1017100 -344.07306 -344.07306 1.6626896 2.6566328 1.5770501 0.75438598 -344.07306 0 1017113 -344.07306 -344.07306 -0.13953686 -0.082268702 -0.21369479 -0.12264711 -344.07306 0 Loop time of 0.13445 on 1 procs for 249 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -344.07215495 -344.073058431 -344.073058431 Force two-norm initial, final = 0.615708 0.000735463 Force max component initial, final = 0.44788 0.00026413 Final line search alpha, max atom move = 0.015625 4.12704e-06 Iterations, force evaluations = 249 509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094248 | 0.094248 | 0.094248 | 0.0 | 70.10 Neigh | 0.019892 | 0.019892 | 0.019892 | 0.0 | 14.80 Comm | 0.0059855 | 0.0059855 | 0.0059855 | 0.0 | 4.45 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.08 Modify | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.16 Other | | 0.014 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1017113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017113 -344.05507 -344.05507 184.80042 -159.66235 415.77008 298.29354 -344.05507 0 1017200 -344.05606 -344.05606 0.015631526 0.39725538 0.32535209 -0.67571289 -344.05606 0 1017300 -344.05607 -344.05607 0.42039053 0.36766237 0.14517918 0.74833006 -344.05607 0 1017400 -344.05608 -344.05608 -0.3226704 -1.2604302 -0.081272777 0.37369172 -344.05608 0 1017500 -344.05608 -344.05608 -0.0051447616 0.1181545 -0.12230223 -0.011286547 -344.05608 0 1017524 -344.05608 -344.05608 -0.099311067 -0.15852597 -0.050859889 -0.088547346 -344.05608 0 Loop time of 0.426974 on 1 procs for 411 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.05507448 -344.056075739 -344.056075739 Force two-norm initial, final = 0.672248 0.000236818 Force max component initial, final = 0.514128 0.000196125 Final line search alpha, max atom move = 1 0.000196125 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37147 | 0.37147 | 0.37147 | 0.0 | 87.00 Neigh | 0.020666 | 0.020666 | 0.020666 | 0.0 | 4.84 Comm | 0.0093093 | 0.0093093 | 0.0093093 | 0.0 | 2.18 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.11 Other | | 0.02492 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1017524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017524 -344.01752 -344.01752 265.98333 -101.4213 473.29532 426.07597 -344.01752 0 1017600 -344.01912 -344.01912 -6.1842827 -8.8197184 -20.222924 10.489794 -344.01912 0 1017700 -344.01914 -344.01914 0.94030686 0.55620384 1.5976573 0.66705944 -344.01914 0 1017800 -344.01914 -344.01914 0.25182612 -0.21482884 0.43501417 0.53529303 -344.01914 0 1017900 -344.01914 -344.01914 0.45349289 0.65527693 0.44706055 0.2581412 -344.01914 0 1018000 -344.01914 -344.01914 0.015168398 -0.0083803331 0.068825581 -0.014940053 -344.01914 0 1018033 -344.01914 -344.01914 -0.002928681 -0.0018768294 -0.0033180929 -0.0035911207 -344.01914 0 Loop time of 0.40407 on 1 procs for 509 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.017517143 -344.019140405 -344.019140405 Force two-norm initial, final = 0.811298 7.818e-06 Force max component initial, final = 0.58535 4.44151e-06 Final line search alpha, max atom move = 1 4.44151e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28943 | 0.28943 | 0.28943 | 0.0 | 71.63 Neigh | 0.036633 | 0.036633 | 0.036633 | 0.0 | 9.07 Comm | 0.01098 | 0.01098 | 0.01098 | 0.0 | 2.72 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.04 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.13 Other | | 0.06632 | | | 16.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1018033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018033 -343.96445 -343.96445 329.50796 -60.081879 536.81894 511.78684 -343.96445 0 1018100 -343.96653 -343.96653 0.35315174 25.292604 -49.033412 24.800264 -343.96653 0 1018200 -343.96659 -343.96659 9.6456931 -0.85370058 15.584987 14.205793 -343.96659 0 1018300 -343.9666 -343.9666 0.03263082 0.0058340231 0.05140539 0.040653047 -343.9666 0 1018400 -343.9666 -343.9666 -0.00044664345 -0.0020942444 -0.00063646553 0.0013907796 -343.9666 0 1018500 -343.9666 -343.9666 4.6332691e-05 4.2577142e-05 2.8814001e-05 6.760693e-05 -343.9666 0 1018600 -343.9666 -343.9666 1.8805411e-07 1.8531136e-07 1.9888928e-07 1.7996168e-07 -343.9666 0 1018700 -343.9666 -343.9666 5.335013e-09 8.1304078e-09 7.5304495e-09 3.4418179e-10 -343.9666 0 1018761 -343.9666 -343.9666 3.9527552e-10 4.9492156e-10 -1.6374158e-10 8.5464659e-10 -343.9666 0 Loop time of 0.339865 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 = -343.964453726 -343.9665968 -343.9665968 Force two-norm initial, final = 0.936562 1.68249e-12 Force max component initial, final = 0.664052 1.05729e-12 Final line search alpha, max atom move = 1 1.05729e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25777 | 0.25777 | 0.25777 | 0.0 | 75.84 Neigh | 0.024035 | 0.024035 | 0.024035 | 0.0 | 7.07 Comm | 0.015 | 0.015 | 0.015 | 0.0 | 4.41 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.06 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.21 Other | | 0.04214 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018761 -343.90129 -343.90129 353.94292 -41.407063 560.80656 542.42927 -343.90129 0 1018800 -343.9035 -343.9035 5.9748371 -0.64727584 4.2309264 14.340861 -343.9035 0 1018900 -343.90362 -343.90362 -5.9653718 -4.3001509 0.40962821 -14.005593 -343.90362 0 1019000 -343.90362 -343.90362 0.039478715 0.30459939 -0.15567447 -0.030488781 -343.90362 0 1019100 -343.90362 -343.90362 0.19479557 0.59628404 0.21883457 -0.2307319 -343.90362 0 1019165 -343.90362 -343.90362 -0.021291858 -0.0189799 -0.017545171 -0.027350504 -343.90362 0 Loop time of 0.188881 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 = -343.901286537 -343.903618645 -343.903618645 Force two-norm initial, final = 0.983012 6.95515e-05 Force max component initial, final = 0.693906 3.38452e-05 Final line search alpha, max atom move = 1 3.38452e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13708 | 0.13708 | 0.13708 | 0.0 | 72.58 Neigh | 0.022745 | 0.022745 | 0.022745 | 0.0 | 12.04 Comm | 0.008085 | 0.008085 | 0.008085 | 0.0 | 4.28 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.04 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.17 Other | | 0.02058 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1019165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019165 -343.83625 -343.83625 309.42178 -72.036121 506.44896 493.8525 -343.83625 0 1019200 -343.83807 -343.83807 -92.042351 -47.566865 -94.552703 -134.00749 -343.83807 0 1019300 -343.83821 -343.83821 1.158002 1.4741721 -0.39823054 2.3980645 -343.83821 0 1019400 -343.83821 -343.83821 -0.087009572 -0.59227442 1.0742775 -0.74303183 -343.83821 0 1019500 -343.83821 -343.83821 -0.08814101 -0.049843656 -0.087690926 -0.12688845 -343.83821 0 1019600 -343.83821 -343.83821 0.016041913 0.049573413 -0.017761468 0.016313794 -343.83821 0 1019700 -343.83821 -343.83821 -0.0014666024 -0.0032237581 0.032251885 -0.033427934 -343.83821 0 1019746 -343.83821 -343.83821 0.019729109 0.017650338 0.029007719 0.012529269 -343.83821 0 Loop time of 0.255751 on 1 procs for 581 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.836246187 -343.838213093 -343.838213093 Force two-norm initial, final = 0.894131 5.22411e-05 Force max component initial, final = 0.626831 3.59005e-05 Final line search alpha, max atom move = 1 3.59005e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19493 | 0.19493 | 0.19493 | 0.0 | 76.22 Neigh | 0.018453 | 0.018453 | 0.018453 | 0.0 | 7.22 Comm | 0.01054 | 0.01054 | 0.01054 | 0.0 | 4.12 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.07 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.19 Other | | 0.03115 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019746 -343.77931 -343.77931 245.02891 -91.087109 418.63869 407.53516 -343.77931 0 1019800 -343.7806 -343.7806 0.17913961 3.0095137 -0.75198382 -1.720111 -343.7806 0 1019900 -343.78066 -343.78066 1.0504739 4.1027485 0.36547726 -1.3168041 -343.78066 0 1020000 -343.78066 -343.78066 -1.0012914 -0.62703238 -0.63207926 -1.7447625 -343.78066 0 1020100 -343.78066 -343.78066 -0.78964 -1.3584534 -0.29396056 -0.71650602 -343.78066 0 1020200 -343.78066 -343.78066 -0.0020434788 -0.0026389906 -0.0006646377 -0.0028268079 -343.78066 0 1020206 -343.78066 -343.78066 -0.00084302464 -0.00071118198 -0.00024767606 -0.0015702159 -343.78066 0 Loop time of 0.222919 on 1 procs for 460 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 = -343.779305923 -343.780659151 -343.780659151 Force two-norm initial, final = 0.742667 2.48907e-06 Force max component initial, final = 0.518292 1.94415e-06 Final line search alpha, max atom move = 1 1.94415e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16496 | 0.16496 | 0.16496 | 0.0 | 74.00 Neigh | 0.020396 | 0.020396 | 0.020396 | 0.0 | 9.15 Comm | 0.0096059 | 0.0096059 | 0.0096059 | 0.0 | 4.31 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.06 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.18 Other | | 0.02743 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020206 -343.7394 -343.7394 206.83014 -44.631524 337.81796 327.304 -343.7394 0 1020300 -343.74023 -343.74023 -5.9295456 -6.094201 -9.728777 -1.9656587 -343.74023 0 1020400 -343.74025 -343.74025 4.9050164 0.57518203 7.2446862 6.8951809 -343.74025 0 1020500 -343.74025 -343.74025 0.26597189 0.30088314 0.21157214 0.28546039 -343.74025 0 1020600 -343.74025 -343.74025 -0.0098324119 -0.0039785582 -0.01507376 -0.010444917 -343.74025 0 1020700 -343.74025 -343.74025 4.6162553e-06 -3.2788911e-06 1.4561659e-05 2.565998e-06 -343.74025 0 1020800 -343.74025 -343.74025 -2.5388127e-07 1.1987551e-06 -1.7243399e-06 -2.3605897e-07 -343.74025 0 1020900 -343.74025 -343.74025 1.6744756e-09 6.5399584e-09 1.3329692e-09 -2.8495007e-09 -343.74025 0 1020951 -343.74025 -343.74025 -6.3706708e-09 -3.8831459e-09 -1.228405e-08 -2.9448168e-09 -343.74025 0 Loop time of 0.398259 on 1 procs for 745 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.739398333 -343.740249929 -343.740249929 Force two-norm initial, final = 0.592748 1.65797e-11 Force max component initial, final = 0.418332 1.52116e-11 Final line search alpha, max atom move = 1 1.52116e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29507 | 0.29507 | 0.29507 | 0.0 | 74.09 Neigh | 0.034728 | 0.034728 | 0.034728 | 0.0 | 8.72 Comm | 0.013961 | 0.013961 | 0.013961 | 0.0 | 3.51 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.05 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.17 Other | | 0.05365 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020951 -343.72219 -343.72219 127.40479 -0.48876554 176.49804 206.20509 -343.72219 0 1021000 -343.72255 -343.72255 0.98849515 -15.002667 -10.834869 28.803022 -343.72255 0 1021100 -343.72257 -343.72257 0.11159833 0.97976531 -0.29895003 -0.34602029 -343.72257 0 1021200 -343.72257 -343.72257 0.68990496 0.40141101 0.53412668 1.1341772 -343.72257 0 1021300 -343.72257 -343.72257 0.26586482 0.42695769 0.13609663 0.23454015 -343.72257 0 1021400 -343.72257 -343.72257 0.16276026 0.20601191 0.27067659 0.011592291 -343.72257 0 1021500 -343.72257 -343.72257 0.036516815 0.13599886 -0.13767615 0.11122774 -343.72257 0 1021600 -343.72257 -343.72257 0.0069391808 0.017265274 -0.025532447 0.029084715 -343.72257 0 1021700 -343.72257 -343.72257 0.0018936282 -8.9919563e-05 0.0042637273 0.0015070768 -343.72257 0 1021737 -343.72257 -343.72257 0.00051010976 0.0011406425 -0.00065372684 0.0010434136 -343.72257 0 Loop time of 0.328162 on 1 procs for 786 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 = -343.722194825 -343.722567201 -343.722567201 Force two-norm initial, final = 0.341729 5.78678e-06 Force max component initial, final = 0.255405 1.41304e-06 Final line search alpha, max atom move = 1 1.41304e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25255 | 0.25255 | 0.25255 | 0.0 | 76.96 Neigh | 0.020324 | 0.020324 | 0.020324 | 0.0 | 6.19 Comm | 0.013701 | 0.013701 | 0.013701 | 0.0 | 4.18 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.06 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.20 Other | | 0.04071 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1021737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021737 -343.72912 -343.72912 -21.483136 -6.1201651 -85.373582 27.04434 -343.72912 0 1021800 -343.72924 -343.72924 -0.32164402 -1.0776389 -0.88323956 0.99594645 -343.72924 0 1021900 -343.72924 -343.72924 -1.5081043 -0.42981523 -0.36090104 -3.7335966 -343.72924 0 1022000 -343.72924 -343.72924 0.043066711 -0.36165851 0.6631374 -0.17227875 -343.72924 0 1022100 -343.72924 -343.72924 0.023978404 0.08123091 0.031369041 -0.04066474 -343.72924 0 1022150 -343.72924 -343.72924 -0.0035983442 0.0009151161 -0.0074781106 -0.0042320381 -343.72924 0 Loop time of 0.190207 on 1 procs for 413 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 = -343.729116849 -343.729241597 -343.729241597 Force two-norm initial, final = 0.117763 1.08091e-05 Force max component initial, final = 0.105757 9.2641e-06 Final line search alpha, max atom move = 1 9.2641e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14844 | 0.14844 | 0.14844 | 0.0 | 78.04 Neigh | 0.0096016 | 0.0096016 | 0.0096016 | 0.0 | 5.05 Comm | 0.0077944 | 0.0077944 | 0.0077944 | 0.0 | 4.10 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.06 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.21 Other | | 0.02386 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1022150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022150 -343.75894 -343.75894 -129.48119 14.991233 -287.84578 -115.58902 -343.75894 0 1022200 -343.75929 -343.75929 9.4502959 -1.0377829 16.980207 12.408463 -343.75929 0 1022300 -343.7593 -343.7593 0.10452441 -0.18955981 0.33102195 0.17211109 -343.7593 0 1022400 -343.7593 -343.7593 0.82347019 0.66513329 0.9230391 0.88223819 -343.7593 0 1022500 -343.7593 -343.7593 -0.047382038 0.045141611 -0.16060882 -0.026678903 -343.7593 0 1022600 -343.7593 -343.7593 0.012958808 0.015950591 0.024218556 -0.0012927231 -343.7593 0 1022700 -343.7593 -343.7593 0.010371232 0.0075078377 0.0064434012 0.017162458 -343.7593 0 1022781 -343.7593 -343.7593 -0.0022653309 0.0017353037 -0.0025994478 -0.0059318486 -343.7593 0 Loop time of 0.381188 on 1 procs for 631 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.758941515 -343.759299896 -343.759299896 Force two-norm initial, final = 0.390762 1.25378e-05 Force max component initial, final = 0.356561 7.34686e-06 Final line search alpha, max atom move = 1 7.34686e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27845 | 0.27845 | 0.27845 | 0.0 | 73.05 Neigh | 0.0086265 | 0.0086265 | 0.0086265 | 0.0 | 2.26 Comm | 0.027665 | 0.027665 | 0.027665 | 0.0 | 7.26 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.04 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.15 Other | | 0.06573 | | | 17.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1022781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022781 -343.80738 -343.80738 -192.59673 42.685706 -402.51458 -217.96131 -343.80738 0 1022800 -343.8081 -343.8081 -16.379547 -11.385247 -14.745694 -23.0077 -343.8081 0 1022900 -343.80816 -343.80816 0.28271851 1.2578282 0.27414016 -0.68381287 -343.80816 0 1023000 -343.80816 -343.80816 0.018461393 0.044984101 -0.10434411 0.11474419 -343.80816 0 1023100 -343.80816 -343.80816 -0.037100633 0.08590328 -0.043179353 -0.15402583 -343.80816 0 1023200 -343.80816 -343.80816 -0.0021673329 -0.00040954699 -0.0030169778 -0.0030754738 -343.80816 0 1023291 -343.80816 -343.80816 0.00011387842 0.00019310694 0.00029826626 -0.00014973794 -343.80816 0 Loop time of 0.256813 on 1 procs for 510 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 = -343.807378401 -343.80815919 -343.80815919 Force two-norm initial, final = 0.57852 7.99011e-07 Force max component initial, final = 0.498535 3.69469e-07 Final line search alpha, max atom move = 1 3.69469e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1953 | 0.1953 | 0.1953 | 0.0 | 76.05 Neigh | 0.01238 | 0.01238 | 0.01238 | 0.0 | 4.82 Comm | 0.013535 | 0.013535 | 0.013535 | 0.0 | 5.27 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.05 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.23 Other | | 0.03489 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1023291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023291 -343.86638 -343.86638 -252.26677 33.042721 -484.73631 -305.10671 -343.86638 0 1023300 -343.86748 -343.86748 -29.341088 -20.417723 -57.230759 -10.374783 -343.86748 0 1023400 -343.86763 -343.86763 -1.2833082 -1.465498 -0.44048052 -1.9439461 -343.86763 0 1023500 -343.86763 -343.86763 -0.067850788 0.042227156 -0.17029266 -0.075486863 -343.86763 0 1023600 -343.86763 -343.86763 0.0044802431 -0.031754872 0.030451045 0.014744556 -343.86763 0 1023700 -343.86763 -343.86763 -0.0016086744 -0.0024179758 -0.0019461978 -0.00046184969 -343.86763 0 1023797 -343.86763 -343.86763 2.0944655e-07 7.7083096e-07 2.7408132e-08 -1.6989944e-07 -343.86763 0 Loop time of 0.223113 on 1 procs for 506 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 = -343.866383377 -343.867628815 -343.867628815 Force two-norm initial, final = 0.722683 5.96558e-09 Force max component initial, final = 0.600257 1.34043e-09 Final line search alpha, max atom move = 1 1.34043e-09 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17143 | 0.17143 | 0.17143 | 0.0 | 76.84 Neigh | 0.014254 | 0.014254 | 0.014254 | 0.0 | 6.39 Comm | 0.0093749 | 0.0093749 | 0.0093749 | 0.0 | 4.20 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.06 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.19 Other | | 0.0275 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1023797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023797 -343.92569 -343.92569 -300.2153 5.2074882 -539.10306 -366.75034 -343.92569 0 1023800 -343.92591 -343.92591 35.075111 -25.836956 74.546062 56.516228 -343.92591 0 1023900 -343.92728 -343.92728 -1.6943477 -5.8446318 0.35394954 0.40763904 -343.92728 0 1024000 -343.92729 -343.92729 0.59029667 0.63066315 0.94840311 0.19182375 -343.92729 0 1024100 -343.92729 -343.92729 0.06629649 0.11407181 -0.0037737921 0.088591451 -343.92729 0 1024200 -343.92729 -343.92729 0.14129789 0.27485936 0.072340444 0.076693869 -343.92729 0 1024300 -343.92729 -343.92729 0.043658734 0.031378678 0.036644604 0.062952921 -343.92729 0 1024400 -343.92729 -343.92729 0.0063352309 0.00036374762 0.0096495551 0.00899239 -343.92729 0 1024500 -343.92729 -343.92729 0.0039010957 -0.00022135621 0.0017404381 0.010184205 -343.92729 0 1024583 -343.92729 -343.92729 -6.0330312e-06 -8.436527e-05 -3.033241e-05 9.6598586e-05 -343.92729 0 Loop time of 0.519114 on 1 procs for 786 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.92569488 -343.9272917 -343.9272917 Force two-norm initial, final = 0.821349 1.66309e-07 Force max component initial, final = 0.667432 1.19569e-07 Final line search alpha, max atom move = 1 1.19569e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40807 | 0.40807 | 0.40807 | 0.0 | 78.61 Neigh | 0.035674 | 0.035674 | 0.035674 | 0.0 | 6.87 Comm | 0.017835 | 0.017835 | 0.017835 | 0.0 | 3.44 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.05 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.17 Other | | 0.05642 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1024583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024583 -343.9772 -343.9772 -284.06485 26.150413 -516.77057 -361.5744 -343.9772 0 1024600 -343.97864 -343.97864 15.902051 29.702298 37.590974 -19.587118 -343.97864 0 1024700 -343.97871 -343.97871 -2.6101437 0.92692238 -5.8854714 -2.8718822 -343.97871 0 1024800 -343.97871 -343.97871 -0.34425763 0.088201195 -0.52835629 -0.59261779 -343.97871 0 1024900 -343.97871 -343.97871 -0.213435 -0.41716358 -0.17830283 -0.044838601 -343.97871 0 1025000 -343.97872 -343.97872 -0.11413994 -0.054338094 -0.16390389 -0.12417784 -343.97872 0 1025100 -343.97872 -343.97872 0.0017965777 -0.0033707786 0.0041777138 0.0045827978 -343.97872 0 1025200 -343.97872 -343.97872 -0.0047220018 -0.0052363891 -0.0035388938 -0.0053907225 -343.97872 0 1025204 -343.97872 -343.97872 0.00039016617 -0.0015380017 0.0016473006 0.0010611996 -343.97872 0 Loop time of 0.290071 on 1 procs for 621 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 = -343.977201944 -343.978715065 -343.978715065 Force two-norm initial, final = 0.795014 3.35014e-06 Force max component initial, final = 0.639624 2.03928e-06 Final line search alpha, max atom move = 1 2.03928e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22734 | 0.22734 | 0.22734 | 0.0 | 78.37 Neigh | 0.018041 | 0.018041 | 0.018041 | 0.0 | 6.22 Comm | 0.011142 | 0.011142 | 0.011142 | 0.0 | 3.84 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.06 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.19 Other | | 0.03282 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1025204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025204 -344.01539 -344.01539 -223.87342 79.716971 -444.77606 -306.56116 -344.01539 0 1025300 -344.01649 -344.01649 -1.3755023 -0.29372232 -1.7081627 -2.1246218 -344.01649 0 1025400 -344.0165 -344.0165 -0.31015566 -0.2054384 -0.31488562 -0.41014296 -344.0165 0 1025500 -344.0165 -344.0165 -0.14124031 -0.16471635 -0.35422477 0.095220191 -344.0165 0 1025600 -344.0165 -344.0165 -2.3410792e-05 -5.2533023e-05 1.0910216e-05 -2.860957e-05 -344.0165 0 1025700 -344.0165 -344.0165 -1.4383261e-07 -6.9058648e-07 -1.3752372e-07 3.9661236e-07 -344.0165 0 1025790 -344.0165 -344.0165 -4.0722485e-09 -4.0636877e-09 1.1187687e-09 -9.2718266e-09 -344.0165 0 Loop time of 0.497326 on 1 procs for 586 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.015387739 -344.016496533 -344.016496533 Force two-norm initial, final = 0.686813 1.2773e-11 Force max component initial, final = 0.550388 1.1472e-11 Final line search alpha, max atom move = 1 1.1472e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41395 | 0.41395 | 0.41395 | 0.0 | 83.23 Neigh | 0.013634 | 0.013634 | 0.013634 | 0.0 | 2.74 Comm | 0.012748 | 0.012748 | 0.012748 | 0.0 | 2.56 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.20 Other | | 0.05587 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1025790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025790 -344.03625 -344.03625 -168.31314 117.67429 -384.41375 -238.19996 -344.03625 0 1025800 -344.03686 -344.03686 -13.891941 20.919803 34.087578 -96.683206 -344.03686 0 1025900 -344.03696 -344.03696 -1.1089963 -1.0506542 -0.69744306 -1.5788916 -344.03696 0 1026000 -344.03696 -344.03696 -0.57491062 -0.69427426 -0.23307972 -0.79737789 -344.03696 0 1026100 -344.03696 -344.03696 0.16817524 0.47849212 0.12712149 -0.1010879 -344.03696 0 1026200 -344.03696 -344.03696 0.2046599 0.1929398 0.26418041 0.15685949 -344.03696 0 1026300 -344.03696 -344.03696 0.0037753016 0.0098661566 0.012038199 -0.01057845 -344.03696 0 1026400 -344.03696 -344.03696 -0.023784709 -0.028197597 -0.011659239 -0.031497292 -344.03696 0 1026500 -344.03696 -344.03696 0.0088179712 0.009411706 0.0073865146 0.009655693 -344.03696 0 1026517 -344.03696 -344.03696 0.00038624227 0.0053004435 0.0033944618 -0.0075361785 -344.03696 0 Loop time of 0.667295 on 1 procs for 727 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.036253043 -344.036957167 -344.036957167 Force two-norm initial, final = 0.585626 1.22496e-05 Force max component initial, final = 0.475607 9.32319e-06 Final line search alpha, max atom move = 1 9.32319e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52049 | 0.52049 | 0.52049 | 0.0 | 78.00 Neigh | 0.0083992 | 0.0083992 | 0.0083992 | 0.0 | 1.26 Comm | 0.029335 | 0.029335 | 0.029335 | 0.0 | 4.40 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.03 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.11 Other | | 0.1081 | | | 16.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1026517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026517 -344.03665 -344.03665 -53.256732 247.26653 -322.32333 -84.713397 -344.03665 0 1026600 -344.037 -344.037 -0.24210132 -5.3202665 -4.6605479 9.2545104 -344.037 0 1026700 -344.037 -344.037 1.4603914 2.1102293 0.47201244 1.7989324 -344.037 0 1026800 -344.037 -344.037 -0.11830094 -0.23864683 0.085527046 -0.20178302 -344.037 0 1026900 -344.037 -344.037 0.084678311 0.048880624 0.080037216 0.12511709 -344.037 0 1027000 -344.037 -344.037 -0.014947832 -0.0032673799 -0.037554904 -0.0040212126 -344.037 0 1027100 -344.037 -344.037 0.00057193809 0.019636662 -0.0079989917 -0.0099218556 -344.037 0 1027200 -344.037 -344.037 -0.031526131 -0.032906225 -0.040656813 -0.021015355 -344.037 0 1027300 -344.037 -344.037 0.00078340421 -0.00060951126 0.00092400638 0.0020357175 -344.037 0 1027400 -344.037 -344.037 -2.8443112e-06 -1.9115648e-06 -1.7649583e-06 -4.8564104e-06 -344.037 0 1027500 -344.037 -344.037 3.7623297e-08 3.5807516e-08 4.0307131e-08 3.6755243e-08 -344.037 0 1027556 -344.037 -344.037 8.5870887e-09 8.9295616e-09 4.1617042e-09 1.267e-08 -344.037 0 Loop time of 0.961815 on 1 procs for 1039 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.036646008 -344.037002196 -344.037002196 Force two-norm initial, final = 0.516508 2.04969e-11 Force max component initial, final = 0.398733 1.56732e-11 Final line search alpha, max atom move = 1 1.56732e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78134 | 0.78134 | 0.78134 | 0.0 | 81.24 Neigh | 0.0236 | 0.0236 | 0.0236 | 0.0 | 2.45 Comm | 0.018934 | 0.018934 | 0.018934 | 0.0 | 1.97 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.04 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.11 Other | | 0.1365 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1027556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027556 -344.01112 -344.01112 179.86752 536.70861 -248.04441 250.93836 -344.01112 0 1027600 -344.01249 -344.01249 0.14433706 -1.3556218 4.924121 -3.135488 -344.01249 0 1027700 -344.01251 -344.01251 -1.9954155 -0.31802683 -4.1775002 -1.4907193 -344.01251 0 1027800 -344.01252 -344.01252 1.7502517 1.5434091 -1.227125 4.934471 -344.01252 0 1027900 -344.01252 -344.01252 -0.016656091 -0.026173695 -0.0097836082 -0.01401097 -344.01252 0 1027952 -344.01252 -344.01252 -0.00058908874 0.018715664 -0.0074275118 -0.013055419 -344.01252 0 Loop time of 0.452505 on 1 procs for 396 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.01112231 -344.012519677 -344.012519677 Force two-norm initial, final = 0.80657 3.03925e-05 Force max component initial, final = 0.663908 2.31421e-05 Final line search alpha, max atom move = 1 2.31421e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32569 | 0.32569 | 0.32569 | 0.0 | 71.98 Neigh | 0.043593 | 0.043593 | 0.043593 | 0.0 | 9.63 Comm | 0.023986 | 0.023986 | 0.023986 | 0.0 | 5.30 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.04 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.10 Other | | 0.05863 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1027952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027952 -343.95482 -343.95482 445.80509 853.45273 -176.33477 660.29732 -343.95482 0 1028000 -343.95915 -343.95915 2.3962353 36.538492 6.3506591 -35.700445 -343.95915 0 1028100 -343.95924 -343.95924 3.0308051 1.453154 -2.4962524 10.135514 -343.95924 0 1028200 -343.95925 -343.95925 2.0684475 2.6239754 3.0064445 0.57492266 -343.95925 0 1028300 -343.95926 -343.95926 0.52015866 0.29627875 -0.43891601 1.7031132 -343.95926 0 1028400 -343.95926 -343.95926 0.030676659 0.12875868 0.0069803148 -0.043709015 -343.95926 0 1028500 -343.95926 -343.95926 0.00015170221 0.00091847418 -0.00084845605 0.00038508849 -343.95926 0 1028600 -343.95926 -343.95926 5.0329372e-06 3.9259195e-05 -2.3021967e-05 -1.1384166e-06 -343.95926 0 1028700 -343.95926 -343.95926 5.8929571e-07 1.5526858e-06 1.0956848e-06 -8.8048353e-07 -343.95926 0 1028800 -343.95926 -343.95926 2.5795815e-09 7.0135137e-09 2.89528e-09 -2.1700492e-09 -343.95926 0 1028872 -343.95926 -343.95926 4.9352297e-10 1.3292105e-09 -8.3308524e-10 9.8444369e-10 -343.95926 0 Loop time of 0.907622 on 1 procs for 920 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.95482201 -343.959255162 -343.959255162 Force two-norm initial, final = 1.37831 2.6785e-12 Force max component initial, final = 1.05585 1.64384e-12 Final line search alpha, max atom move = 1 1.64384e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70498 | 0.70498 | 0.70498 | 0.0 | 77.67 Neigh | 0.056724 | 0.056724 | 0.056724 | 0.0 | 6.25 Comm | 0.018521 | 0.018521 | 0.018521 | 0.0 | 2.04 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.10 Other | | 0.1263 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1028872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028872 -343.86906 -343.86906 612.88025 1002.5989 -116.59446 952.6363 -343.86906 0 1028900 -343.87667 -343.87667 -32.790232 3.3801165 -11.892547 -89.858266 -343.87667 0 1029000 -343.87704 -343.87704 -63.642305 -60.721869 -47.791607 -82.413441 -343.87704 0 1029100 -343.87707 -343.87707 -1.3578723 1.5353517 0.53799116 -6.1469598 -343.87707 0 1029200 -343.87707 -343.87707 -0.12664021 -0.088311143 -0.053488862 -0.23812063 -343.87707 0 1029300 -343.87707 -343.87707 -0.00080689299 -0.0039226081 -0.00019941405 0.0017013431 -343.87707 0 1029400 -343.87707 -343.87707 0.00023815173 0.0019953701 -0.0095759304 0.0082950154 -343.87707 0 1029500 -343.87707 -343.87707 0.00011853275 0.00011278884 -2.4163832e-05 0.00026697325 -343.87707 0 1029600 -343.87707 -343.87707 -5.3524707e-08 4.5926594e-06 -4.5618089e-06 -1.9142467e-07 -343.87707 0 1029700 -343.87707 -343.87707 2.2868249e-09 7.2545184e-09 1.1849377e-09 -1.5789813e-09 -343.87707 0 1029800 -343.87707 -343.87707 2.106022e-09 5.5426387e-09 8.269968e-10 -5.1569394e-11 -343.87707 0 1029854 -343.87707 -343.87707 -2.9170927e-09 -1.6212803e-09 -2.8475288e-09 -4.282469e-09 -343.87707 0 Loop time of 0.448217 on 1 procs for 982 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 = -343.869055549 -343.877070721 -343.877070721 Force two-norm initial, final = 1.75555 6.78199e-12 Force max component initial, final = 1.24074 5.30098e-12 Final line search alpha, max atom move = 1 5.30098e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34875 | 0.34875 | 0.34875 | 0.0 | 77.81 Neigh | 0.025618 | 0.025618 | 0.025618 | 0.0 | 5.72 Comm | 0.019076 | 0.019076 | 0.019076 | 0.0 | 4.26 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.06 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.19 Other | | 0.05364 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2508 ave 2508 max 2508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1029854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029854 -343.76391 -343.76391 627.11494 879.69101 -81.409718 1083.0635 -343.76391 0 1029900 -343.77346 -343.77346 32.383348 17.387645 9.8435105 69.918887 -343.77346 0 1030000 -343.77372 -343.77372 1.8189327 5.2499078 1.5034063 -1.2965161 -343.77372 0 1030100 -343.77373 -343.77373 -1.824526 -0.68590601 -2.6862357 -2.1014364 -343.77373 0 1030200 -343.77373 -343.77373 0.29289382 0.08399932 0.090726653 0.70395548 -343.77373 0 1030300 -343.77373 -343.77373 0.13600192 0.13110414 0.13702295 0.13987869 -343.77373 0 1030380 -343.77373 -343.77373 0.0055953001 -0.00089218263 0.014168973 0.0035091095 -343.77373 0 Loop time of 0.380582 on 1 procs for 526 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.763909567 -343.773734849 -343.773734849 Force two-norm initial, final = 1.77672 3.08391e-05 Force max component initial, final = 1.3409 1.75572e-05 Final line search alpha, max atom move = 1 1.75572e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25729 | 0.25729 | 0.25729 | 0.0 | 67.60 Neigh | 0.040411 | 0.040411 | 0.040411 | 0.0 | 10.62 Comm | 0.013816 | 0.013816 | 0.013816 | 0.0 | 3.63 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.04 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.15 Other | | 0.06838 | | | 17.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 144 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030380 -343.64814 -343.64814 334.29389 180.24132 -91.396587 914.03693 -343.64814 0 1030400 -343.65468 -343.65468 19.098431 19.687087 22.88539 14.722816 -343.65468 0 1030500 -343.65518 -343.65518 9.5396059 8.6877283 -0.56455013 20.49564 -343.65518 0 1030600 -343.65525 -343.65525 0.86969244 1.2014958 1.2202704 0.18731118 -343.65525 0 1030700 -343.65525 -343.65525 0.26203403 -0.62550192 0.2204611 1.1911429 -343.65525 0 1030800 -343.65525 -343.65525 0.018008871 0.032053457 0.014379815 0.0075933404 -343.65525 0 1030862 -343.65525 -343.65525 -6.7518307e-06 -0.002334593 -0.0016963753 0.0040107129 -343.65525 0 Loop time of 0.242525 on 1 procs for 482 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 = -343.648142692 -343.655252276 -343.655252276 Force two-norm initial, final = 1.20962 6.80489e-06 Force max component initial, final = 1.13218 4.96733e-06 Final line search alpha, max atom move = 1 4.96733e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17666 | 0.17666 | 0.17666 | 0.0 | 72.84 Neigh | 0.026832 | 0.026832 | 0.026832 | 0.0 | 11.06 Comm | 0.010669 | 0.010669 | 0.010669 | 0.0 | 4.40 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.06 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.19 Other | | 0.02776 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030862 -343.51811 -343.51811 -47.499196 -669.05994 -126.93831 653.50066 -343.51811 0 1030900 -343.52178 -343.52178 -13.574101 -6.2078615 -5.8319855 -28.682455 -343.52178 0 1031000 -343.52191 -343.52191 -0.46093805 1.7207818 -2.7603604 -0.34323562 -343.52191 0 1031100 -343.52194 -343.52194 0.4286611 0.39854404 0.32946538 0.55797389 -343.52194 0 1031200 -343.52194 -343.52194 0.17294056 0.26948749 0.17236228 0.076971927 -343.52194 0 1031300 -343.52194 -343.52194 0.00023572512 0.00017616512 0.00037561245 0.00015539779 -343.52194 0 1031350 -343.52194 -343.52194 1.1047317e-06 -5.0280306e-06 1.6579338e-05 -8.2371126e-06 -343.52194 0 Loop time of 0.340161 on 1 procs for 488 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.518106111 -343.521936649 -343.521936649 Force two-norm initial, final = 1.19382 2.70484e-08 Force max component initial, final = 0.828946 2.05367e-08 Final line search alpha, max atom move = 1 2.05367e-08 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25128 | 0.25128 | 0.25128 | 0.0 | 73.87 Neigh | 0.034891 | 0.034891 | 0.034891 | 0.0 | 10.26 Comm | 0.012688 | 0.012688 | 0.012688 | 0.0 | 3.73 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.06 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.15 Other | | 0.04059 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 1031350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031350 -343.37634 -343.37634 -180.36945 -1002.0628 -141.09526 602.0497 -343.37634 0 1031400 -343.37957 -343.37957 -12.646692 12.254587 -18.02021 -32.174454 -343.37957 0 1031500 -343.37971 -343.37971 -3.0458353 -10.059933 0.8946923 0.027734292 -343.37971 0 1031600 -343.37972 -343.37972 0.29175211 0.45904398 0.43223932 -0.016026976 -343.37972 0 1031700 -343.37972 -343.37972 0.018166047 -0.0716427 0.034647626 0.091493216 -343.37972 0 1031800 -343.37972 -343.37972 0.019529649 0.02135137 -0.0061026559 0.043340233 -343.37972 0 1031900 -343.37972 -343.37972 9.5542985e-05 0.00032628026 0.00046767565 -0.00050732696 -343.37972 0 1032000 -343.37972 -343.37972 2.7221917e-05 -4.9427214e-05 8.6078491e-06 0.00012248511 -343.37972 0 1032100 -343.37972 -343.37972 1.6805255e-06 -1.0238666e-06 6.290406e-06 -2.2496298e-07 -343.37972 0 1032200 -343.37972 -343.37972 -3.1788648e-09 -6.9463987e-10 -3.4554403e-09 -5.3865143e-09 -343.37972 0 1032272 -343.37972 -343.37972 8.8867853e-10 6.2934967e-09 -3.1179713e-10 -3.315664e-09 -343.37972 0 Loop time of 0.491277 on 1 procs for 922 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.376337093 -343.379717752 -343.379717752 Force two-norm initial, final = 1.47409 8.96257e-12 Force max component initial, final = 1.24144 7.80286e-12 Final line search alpha, max atom move = 1 7.80286e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38766 | 0.38766 | 0.38766 | 0.0 | 78.91 Neigh | 0.021128 | 0.021128 | 0.021128 | 0.0 | 4.30 Comm | 0.01704 | 0.01704 | 0.01704 | 0.0 | 3.47 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.05 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.19 Other | | 0.0643 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1032272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032272 -343.23676 -343.23676 -66.75671 -824.91507 -113.80228 738.44722 -343.23676 0 1032300 -343.24079 -343.24079 -21.762247 -13.755877 -12.597117 -38.933747 -343.24079 0 1032400 -343.24108 -343.24108 -1.4508735 -5.2281366 1.5299088 -0.65439275 -343.24108 0 1032500 -343.24111 -343.24111 -3.1826369 -3.3186117 -5.7014932 -0.52780578 -343.24111 0 1032600 -343.24112 -343.24112 -0.20071102 -0.17253188 -0.058251344 -0.37134984 -343.24112 0 1032700 -343.24112 -343.24112 0.039119475 0.040886226 0.087099716 -0.010627516 -343.24112 0 1032800 -343.24112 -343.24112 0.022613348 0.029537159 0.051079835 -0.012776951 -343.24112 0 1032877 -343.24112 -343.24112 -0.0093907721 -0.027875136 -0.015567118 0.015269938 -343.24112 0 Loop time of 0.372179 on 1 procs for 605 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.236759221 -343.241115523 -343.241115523 Force two-norm initial, final = 1.40148 4.74386e-05 Force max component initial, final = 1.02179 3.4553e-05 Final line search alpha, max atom move = 1 3.4553e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28568 | 0.28568 | 0.28568 | 0.0 | 76.76 Neigh | 0.024437 | 0.024437 | 0.024437 | 0.0 | 6.57 Comm | 0.019209 | 0.019209 | 0.019209 | 0.0 | 5.16 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.04 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.15 Other | | 0.04213 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8527 ave 8527 max 8527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8527 Ave neighs/atom = 73.5086 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 : 1032877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032877 -343.25509 -343.25509 -14.70013 32.047572 25.369195 -101.51716 -343.25509 0 1032900 -343.25516 -343.25516 13.712605 32.199838 6.5314226 2.4065557 -343.25516 0 1033000 -343.25516 -343.25516 0.51730626 0.88667147 0.84351889 -0.17827157 -343.25516 0 1033100 -343.25516 -343.25516 0.38128182 0.41794996 0.0094929888 0.71640251 -343.25516 0 1033200 -343.25516 -343.25516 -0.0090911366 0.071607382 -0.12158228 0.022701484 -343.25516 0 1033300 -343.25516 -343.25516 -0.0016099044 -0.00014440841 0.0001313039 -0.0048166086 -343.25516 0 1033382 -343.25516 -343.25516 1.1356604e-05 -3.3172603e-05 0.00013533185 -6.8089432e-05 -343.25516 0 Loop time of 0.285972 on 1 procs for 505 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.255086025 -343.255163138 -343.255163138 Force two-norm initial, final = 0.139553 1.96062e-07 Force max component initial, final = 0.125741 1.67619e-07 Final line search alpha, max atom move = 1 1.67619e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23466 | 0.23466 | 0.23466 | 0.0 | 82.06 Neigh | 0.0063353 | 0.0063353 | 0.0063353 | 0.0 | 2.22 Comm | 0.0099428 | 0.0099428 | 0.0099428 | 0.0 | 3.48 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.05 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.17 Other | | 0.03441 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8523 ave 8523 max 8523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8523 Ave neighs/atom = 73.4741 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 : 1033382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033382 -343.12749 -343.12749 69.900675 -560.87926 -66.198992 836.78027 -343.12749 0 1033400 -343.1319 -343.1319 -27.180494 -56.964875 -48.107217 23.530609 -343.1319 0 1033500 -343.13251 -343.13251 -8.0368637 -17.77757 -4.4516291 -1.8813916 -343.13251 0 1033600 -343.13253 -343.13253 0.49212709 0.059105752 -0.16242185 1.5796974 -343.13253 0 1033700 -343.13253 -343.13253 0.25482606 0.45540376 -0.064729172 0.3738036 -343.13253 0 1033800 -343.13253 -343.13253 0.045742074 0.0167569 0.014989186 0.10548014 -343.13253 0 1033900 -343.13253 -343.13253 0.03291858 0.05527246 0.034138164 0.0093451154 -343.13253 0 1033977 -343.13253 -343.13253 -0.049481111 -0.022747013 -0.011535556 -0.11416076 -343.13253 0 Loop time of 0.395096 on 1 procs for 595 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.127490456 -343.132532349 -343.132532349 Force two-norm initial, final = 1.28099 0.000148244 Force max component initial, final = 1.03643 0.000141345 Final line search alpha, max atom move = 1 0.000141345 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26936 | 0.26936 | 0.26936 | 0.0 | 68.17 Neigh | 0.068628 | 0.068628 | 0.068628 | 0.0 | 17.37 Comm | 0.014169 | 0.014169 | 0.014169 | 0.0 | 3.59 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.06 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.14 Other | | 0.04217 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 134 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033977 -343.02491 -343.02491 150.34352 -367.91905 -31.290741 850.24034 -343.02491 0 1034000 -343.02934 -343.02934 -188.78781 -248.69591 -299.89919 -17.768319 -343.02934 0 1034100 -343.02984 -343.02984 -5.0159389 -3.5193078 -5.678419 -5.8500899 -343.02984 0 1034200 -343.02987 -343.02987 0.71244945 0.63824721 0.73675129 0.76234984 -343.02987 0 1034300 -343.02987 -343.02987 0.25712226 0.73101794 -0.14518042 0.18552924 -343.02987 0 1034400 -343.02987 -343.02987 0.0006515958 0.0017940497 0.0014471645 -0.0012864268 -343.02987 0 1034500 -343.02987 -343.02987 3.8716894e-06 1.6309224e-05 -4.7843791e-06 9.0223744e-08 -343.02987 0 1034600 -343.02987 -343.02987 -6.6392332e-09 -1.6337832e-08 -6.59569e-09 3.0158229e-09 -343.02987 0 1034667 -343.02987 -343.02987 4.5070498e-09 4.5358504e-09 -1.4688967e-09 1.0454196e-08 -343.02987 0 Loop time of 0.43502 on 1 procs for 690 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.024911096 -343.029871969 -343.029871969 Force two-norm initial, final = 1.18166 1.9727e-11 Force max component initial, final = 1.05321 1.29467e-11 Final line search alpha, max atom move = 1 1.29467e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34209 | 0.34209 | 0.34209 | 0.0 | 78.64 Neigh | 0.030173 | 0.030173 | 0.030173 | 0.0 | 6.94 Comm | 0.016762 | 0.016762 | 0.016762 | 0.0 | 3.85 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.04 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.15 Other | | 0.04516 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1034667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034667 -342.94474 -342.94474 182.10718 -238.46849 -6.7278647 791.51789 -342.94474 0 1034700 -342.94854 -342.94854 -18.54754 -3.9901236 -22.877768 -28.774729 -342.94854 0 1034800 -342.9489 -342.9489 -19.656801 -4.7353423 -19.740526 -34.494534 -342.9489 0 1034900 -342.94894 -342.94894 -2.685886 -5.188774 -2.8796492 0.010765089 -342.94894 0 1035000 -342.94894 -342.94894 -0.057414428 -0.16637835 -0.23284206 0.22697712 -342.94894 0 1035100 -342.94894 -342.94894 0.0028613269 -0.0075102383 -0.0040004845 0.020094704 -342.94894 0 1035200 -342.94894 -342.94894 0.0036973431 0.011635058 0.0013905431 -0.0019335715 -342.94894 0 1035300 -342.94894 -342.94894 -0.00043462536 0.00089732066 5.0729861e-05 -0.0022519266 -342.94894 0 1035400 -342.94894 -342.94894 -0.0018624381 -0.0017597309 -0.001889013 -0.0019385705 -342.94894 0 1035500 -342.94894 -342.94894 -6.2123359e-05 -4.3608743e-05 5.5070686e-06 -0.0001482684 -342.94894 0 1035511 -342.94894 -342.94894 2.5136673e-06 2.3047448e-06 3.083196e-06 2.1530611e-06 -342.94894 0 Loop time of 0.899391 on 1 procs for 844 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.94474431 -342.948942795 -342.948942795 Force two-norm initial, final = 1.05606 7.54029e-09 Force max component initial, final = 0.98066 3.82054e-09 Final line search alpha, max atom move = 1 3.82054e-09 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72349 | 0.72349 | 0.72349 | 0.0 | 80.44 Neigh | 0.041461 | 0.041461 | 0.041461 | 0.0 | 4.61 Comm | 0.057216 | 0.057216 | 0.057216 | 0.0 | 6.36 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.03 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.11 Other | | 0.07604 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 147 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 : 1035511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035511 -342.88568 -342.88568 188.63772 -131.53524 8.6789633 688.76944 -342.88568 0 1035600 -342.88878 -342.88878 -6.7184328 -5.3216661 -7.1133317 -7.7203006 -342.88878 0 1035700 -342.88882 -342.88882 0.55764445 1.717198 -1.8476233 1.8033586 -342.88882 0 1035800 -342.88882 -342.88882 -1.0766288 1.4394395 -1.6399735 -3.0293525 -342.88882 0 1035900 -342.88882 -342.88882 -0.091762946 0.30816537 -0.36557398 -0.21788023 -342.88882 0 1036000 -342.88882 -342.88882 0.40365048 0.36192793 0.3144132 0.53461033 -342.88882 0 1036100 -342.88882 -342.88882 0.011422415 0.012280491 0.012138325 0.0098484277 -342.88882 0 1036200 -342.88882 -342.88882 0.003672025 0.0038978075 0.0048834422 0.0022348253 -342.88882 0 1036300 -342.88882 -342.88882 1.644365e-05 -5.2825715e-06 2.8389446e-05 2.6224075e-05 -342.88882 0 1036396 -342.88882 -342.88882 9.3506571e-09 9.136993e-08 7.3139233e-08 -1.3645719e-07 -342.88882 0 Loop time of 0.617977 on 1 procs for 885 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.885681072 -342.888822133 -342.888822133 Force two-norm initial, final = 0.897161 3.23345e-10 Force max component initial, final = 0.853546 1.69088e-10 Final line search alpha, max atom move = 1 1.69088e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44597 | 0.44597 | 0.44597 | 0.0 | 72.17 Neigh | 0.085856 | 0.085856 | 0.085856 | 0.0 | 13.89 Comm | 0.01756 | 0.01756 | 0.01756 | 0.0 | 2.84 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.05 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.12 Other | | 0.06752 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1036396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036396 -342.84482 -342.84482 164.91675 -62.277597 13.906937 543.12092 -342.84482 0 1036400 -342.8451 -342.8451 -178.3034 -298.39293 -361.31898 124.80172 -342.8451 0 1036500 -342.84673 -342.84673 18.981692 11.21911 2.4701615 43.255804 -342.84673 0 1036600 -342.84676 -342.84676 -0.76470771 -0.85198639 -0.20309525 -1.2390415 -342.84676 0 1036700 -342.84676 -342.84676 -0.54081284 -0.38307867 -0.21338016 -1.0259797 -342.84676 0 1036800 -342.84676 -342.84676 -0.0017220668 -0.030239894 0.010821874 0.014251819 -342.84676 0 1036900 -342.84676 -342.84676 -2.6984037e-06 7.7963256e-07 4.4151697e-07 -9.3163607e-06 -342.84676 0 1037000 -342.84676 -342.84676 -2.5435003e-08 -2.3451924e-08 -3.6258214e-08 -1.659487e-08 -342.84676 0 1037100 -342.84676 -342.84676 4.2147226e-10 -1.0567255e-09 5.0384717e-09 -2.7173294e-09 -342.84676 0 1037171 -342.84676 -342.84676 -7.7632752e-11 -9.1311421e-10 -1.9417102e-10 8.7438697e-10 -342.84676 0 Loop time of 0.399274 on 1 procs for 775 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 = -342.844816453 -342.846763609 -342.846763609 Force two-norm initial, final = 0.700147 2.17282e-12 Force max component initial, final = 0.673201 1.13209e-12 Final line search alpha, max atom move = 1 1.13209e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30168 | 0.30168 | 0.30168 | 0.0 | 75.56 Neigh | 0.027455 | 0.027455 | 0.027455 | 0.0 | 6.88 Comm | 0.017094 | 0.017094 | 0.017094 | 0.0 | 4.28 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.06 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.19 Other | | 0.05203 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1037171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037171 -342.81894 -342.81894 125.10486 -21.432553 14.452543 382.2946 -342.81894 0 1037200 -342.81984 -342.81984 -9.5834642 -36.757975 -10.867803 18.875386 -342.81984 0 1037300 -342.81992 -342.81992 -0.48961346 1.2876641 -3.2637572 0.50725269 -342.81992 0 1037400 -342.81993 -342.81993 -1.1735818 -1.1561243 -1.0267087 -1.3379123 -342.81993 0 1037500 -342.81993 -342.81993 -0.21216325 -0.0047934774 -0.25268751 -0.37900876 -342.81993 0 1037573 -342.81993 -342.81993 -0.0096405784 -0.0091507224 -0.0051590124 -0.014612 -342.81993 0 Loop time of 0.445394 on 1 procs for 402 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.818938312 -342.819930578 -342.819930578 Force two-norm initial, final = 0.491112 3.03253e-05 Force max component initial, final = 0.473943 1.81147e-05 Final line search alpha, max atom move = 1 1.81147e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34767 | 0.34767 | 0.34767 | 0.0 | 78.06 Neigh | 0.041018 | 0.041018 | 0.041018 | 0.0 | 9.21 Comm | 0.029257 | 0.029257 | 0.029257 | 0.0 | 6.57 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.09 Other | | 0.02694 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037573 -342.80587 -342.80587 74.153296 -1.108388 11.110736 212.45754 -342.80587 0 1037600 -342.80618 -342.80618 -5.1891407 -12.384319 1.7488988 -4.9320017 -342.80618 0 1037700 -342.80621 -342.80621 1.1538551 0.53321331 1.6166354 1.3117165 -342.80621 0 1037800 -342.80621 -342.80621 0.67577078 0.69180367 0.73636188 0.5991468 -342.80621 0 1037900 -342.80622 -342.80622 -0.095980641 -0.076386899 -0.11176302 -0.099792003 -342.80622 0 1038000 -342.80622 -342.80622 -0.0046069288 -0.0047958658 -0.01177116 0.002746239 -342.80622 0 1038093 -342.80622 -342.80622 -1.7916749e-06 -3.850216e-06 1.1504821e-05 -1.3029629e-05 -342.80622 0 Loop time of 0.280612 on 1 procs for 520 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.805868303 -342.806215018 -342.806215018 Force two-norm initial, final = 0.273806 3.8324e-08 Force max component initial, final = 0.263427 1.61555e-08 Final line search alpha, max atom move = 1 1.61555e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21361 | 0.21361 | 0.21361 | 0.0 | 76.12 Neigh | 0.021864 | 0.021864 | 0.021864 | 0.0 | 7.79 Comm | 0.011417 | 0.011417 | 0.011417 | 0.0 | 4.07 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.07 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.18 Other | | 0.03303 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1038093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038093 -342.80419 -342.80419 11.535639 0.73804655 1.9309616 31.937909 -342.80419 0 1038100 -342.80425 -342.80425 17.07892 3.8221972 11.742212 35.67235 -342.80425 0 1038200 -342.80427 -342.80427 -1.1585774 -1.1600581 -0.8862406 -1.4294336 -342.80427 0 1038300 -342.80427 -342.80427 -0.40346395 1.228618 -1.7379121 -0.70109772 -342.80427 0 1038400 -342.80427 -342.80427 -0.017915031 -0.13436318 0.059023152 0.021594934 -342.80427 0 1038500 -342.80427 -342.80427 3.1923786e-05 -0.00024928597 0.00044043825 -9.5380916e-05 -342.80427 0 1038568 -342.80427 -342.80427 1.2274364e-07 1.1617872e-07 1.2748486e-07 1.2456733e-07 -342.80427 0 Loop time of 0.580233 on 1 procs for 475 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.804192434 -342.80427219 -342.80427219 Force two-norm initial, final = 0.0528644 3.1824e-10 Force max component initial, final = 0.0396032 1.58084e-10 Final line search alpha, max atom move = 1 1.58084e-10 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42187 | 0.42187 | 0.42187 | 0.0 | 72.71 Neigh | 0.026826 | 0.026826 | 0.026826 | 0.0 | 4.62 Comm | 0.04869 | 0.04869 | 0.04869 | 0.0 | 8.39 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.10 Other | | 0.08216 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038568 -342.81366 -342.81366 -52.156581 -0.97082389 -8.1221583 -147.37676 -342.81366 0 1038600 -342.81385 -342.81385 0.37509871 4.1224674 2.248644 -5.2458152 -342.81385 0 1038700 -342.81386 -342.81386 -0.15259376 -0.10200195 -0.31541288 -0.040366445 -342.81386 0 1038800 -342.81387 -342.81387 -0.8582727 -1.7897119 -0.7850333 -7.2863916e-05 -342.81387 0 1038900 -342.81387 -342.81387 -0.25527096 -0.19555273 -0.25898369 -0.31127647 -342.81387 0 1039000 -342.81387 -342.81387 -0.53319951 -0.6476621 -0.74474929 -0.20718715 -342.81387 0 1039100 -342.81387 -342.81387 -0.11733831 -0.022483383 0.079315147 -0.4088467 -342.81387 0 1039200 -342.81387 -342.81387 0.17697793 0.013082427 0.07439999 0.44345137 -342.81387 0 1039300 -342.81387 -342.81387 0.0031427962 0.017560549 -0.0033723655 -0.0047597943 -342.81387 0 1039400 -342.81387 -342.81387 -0.0013166507 0.0024022041 -0.0036683389 -0.0026838171 -342.81387 0 1039500 -342.81387 -342.81387 0.0017803556 0.0024545165 0.0012393347 0.0016472156 -342.81387 0 1039574 -342.81387 -342.81387 4.9435981e-07 -9.5106295e-06 1.1200796e-05 -2.0708656e-07 -342.81387 0 Loop time of 1.06635 on 1 procs for 1006 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.813661078 -342.813865968 -342.813865968 Force two-norm initial, final = 0.191099 2.04507e-08 Force max component initial, final = 0.18275 1.38885e-08 Final line search alpha, max atom move = 1 1.38885e-08 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85609 | 0.85609 | 0.85609 | 0.0 | 80.28 Neigh | 0.031355 | 0.031355 | 0.031355 | 0.0 | 2.94 Comm | 0.054495 | 0.054495 | 0.054495 | 0.0 | 5.11 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.03 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.10 Other | | 0.123 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1039574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039574 -342.83532 -342.83532 -103.17669 13.038104 -12.568447 -309.99972 -342.83532 0 1039600 -342.83597 -342.83597 -5.6707585 -10.916432 1.960313 -8.0561564 -342.83597 0 1039700 -342.83602 -342.83602 -2.6942571 -2.0912747 -9.4358049 3.4443082 -342.83602 0 1039800 -342.83602 -342.83602 0.265685 0.56554792 0.47796043 -0.24645335 -342.83602 0 1039900 -342.83602 -342.83602 0.10178638 0.12262881 0.10243706 0.080293261 -342.83602 0 1040000 -342.83602 -342.83602 0.067838491 0.0063556067 0.10326473 0.093895138 -342.83602 0 1040100 -342.83602 -342.83602 0.14659874 0.247923 0.032769009 0.1591042 -342.83602 0 1040200 -342.83602 -342.83602 0.022100887 -0.012219322 0.051747932 0.02677405 -342.83602 0 1040300 -342.83602 -342.83602 0.070332606 0.09484214 0.081544191 0.034611486 -342.83602 0 1040400 -342.83602 -342.83602 -0.000197652 -0.00029775056 -0.00021063409 -8.4571335e-05 -342.83602 0 1040500 -342.83602 -342.83602 -1.4447295e-06 -8.9292941e-06 2.1897288e-05 -1.7302183e-05 -342.83602 0 1040600 -342.83602 -342.83602 3.3805072e-06 4.0874541e-06 4.9884511e-07 5.5552225e-06 -342.83602 0 1040601 -342.83602 -342.83602 3.6715489e-08 1.1552754e-06 -1.8253963e-07 -8.6258929e-07 -342.83602 0 Loop time of 0.872124 on 1 procs for 1027 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.835315604 -342.836019722 -342.836019722 Force two-norm initial, final = 0.398076 1.90076e-09 Force max component initial, final = 0.384384 1.43228e-09 Final line search alpha, max atom move = 1 1.43228e-09 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67165 | 0.67165 | 0.67165 | 0.0 | 77.01 Neigh | 0.040973 | 0.040973 | 0.040973 | 0.0 | 4.70 Comm | 0.037197 | 0.037197 | 0.037197 | 0.0 | 4.27 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.04 Modify | 0.0050609 | 0.0050609 | 0.0050609 | 0.0 | 0.58 Other | | 0.1169 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1040601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040601 -342.8711 -342.8711 -140.28201 47.351149 -12.058477 -456.13869 -342.8711 0 1040700 -342.87259 -342.87259 -1.1666545 -4.896767 7.5504028 -6.1535994 -342.87259 0 1040800 -342.8726 -342.8726 -0.24646505 0.14600286 -0.65614961 -0.22924841 -342.8726 0 1040900 -342.8726 -342.8726 -0.17065159 -0.30725766 -0.0063654087 -0.19833171 -342.8726 0 1041000 -342.8726 -342.8726 0.14011947 0.2060518 0.1436065 0.070700111 -342.8726 0 1041100 -342.8726 -342.8726 -0.00055107675 -0.00036180762 -0.00064653629 -0.00064488635 -342.8726 0 1041200 -342.8726 -342.8726 -8.750879e-06 5.032695e-05 -1.2827239e-05 -6.3752348e-05 -342.8726 0 1041300 -342.8726 -342.8726 -9.6322792e-09 -3.2302293e-08 3.6858461e-09 -2.8039103e-10 -342.8726 0 1041400 -342.8726 -342.8726 -2.3097919e-09 -5.6799256e-09 1.3426974e-09 -2.5921476e-09 -342.8726 0 1041500 -342.8726 -342.8726 -9.4526377e-09 -1.7985259e-08 -1.1218272e-08 8.4561769e-10 -342.8726 0 1041600 -342.8726 -342.8726 -9.8323386e-10 -1.0134641e-09 3.5263552e-10 -2.288873e-09 -342.8726 0 1041616 -342.8726 -342.8726 -3.5169556e-10 -1.2466191e-09 1.858843e-09 -1.6673106e-09 -342.8726 0 Loop time of 0.799889 on 1 procs for 1015 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.871099128 -342.872603623 -342.872603623 Force two-norm initial, final = 0.58718 3.65809e-12 Force max component initial, final = 0.565521 2.30425e-12 Final line search alpha, max atom move = 1 2.30425e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63533 | 0.63533 | 0.63533 | 0.0 | 79.43 Neigh | 0.017044 | 0.017044 | 0.017044 | 0.0 | 2.13 Comm | 0.035685 | 0.035685 | 0.035685 | 0.0 | 4.46 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.04 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.12 Other | | 0.1105 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041616 -342.92369 -342.92369 -160.8681 108.53849 -7.1708351 -583.97194 -342.92369 0 1041700 -342.92616 -342.92616 -28.265002 -3.1164296 -48.301172 -33.377405 -342.92616 0 1041800 -342.92621 -342.92621 -0.85245373 -0.54261081 -1.3876476 -0.62710278 -342.92621 0 1041900 -342.92621 -342.92621 -0.58743286 -2.254537 -1.1348659 1.6271043 -342.92621 0 1042000 -342.92621 -342.92621 0.047035062 0.06477843 0.099974066 -0.023647309 -342.92621 0 1042100 -342.92621 -342.92621 0.00013475973 0.00034749432 -0.001720832 0.0017776168 -342.92621 0 1042200 -342.92621 -342.92621 3.3366829e-06 -1.3330146e-06 2.5095291e-05 -1.3752228e-05 -342.92621 0 1042300 -342.92621 -342.92621 2.4801443e-07 2.828466e-07 2.0948083e-07 2.5171587e-07 -342.92621 0 1042400 -342.92621 -342.92621 -2.6895066e-09 -2.78723e-09 -3.2014156e-09 -2.0798743e-09 -342.92621 0 1042429 -342.92621 -342.92621 2.1476574e-10 1.4559055e-10 1.296821e-10 3.6902458e-10 -342.92621 0 Loop time of 0.725426 on 1 procs for 813 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.923685799 -342.926208864 -342.926208864 Force two-norm initial, final = 0.759551 1.13362e-12 Force max component initial, final = 0.723884 4.57469e-13 Final line search alpha, max atom move = 1 4.57469e-13 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58742 | 0.58742 | 0.58742 | 0.0 | 80.98 Neigh | 0.018219 | 0.018219 | 0.018219 | 0.0 | 2.51 Comm | 0.063222 | 0.063222 | 0.063222 | 0.0 | 8.72 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.03 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.12 Other | | 0.05548 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1042429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042429 -342.99628 -342.99628 -160.09968 201.07353 4.0633825 -685.43594 -342.99628 0 1042500 -342.99973 -342.99973 -31.327267 -54.072804 -46.399999 6.4910034 -342.99973 0 1042600 -342.99985 -342.99985 -2.5113314 -0.62162436 -9.3305248 2.4181549 -342.99985 0 1042700 -342.99986 -342.99986 -0.19489029 0.36589697 -0.16175388 -0.78881397 -342.99986 0 1042800 -342.99986 -342.99986 0.0097057615 0.018040694 -0.054254352 0.065330942 -342.99986 0 1042900 -342.99986 -342.99986 0.0013574643 -0.0099923393 0.0014950532 0.012569679 -342.99986 0 1042910 -342.99986 -342.99986 -0.00011012981 -0.00051875964 0.001860925 -0.0016725548 -342.99986 0 Loop time of 0.366635 on 1 procs for 481 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.996281192 -342.999855576 -342.999855576 Force two-norm initial, final = 0.912161 3.95457e-06 Force max component initial, final = 0.84948 2.30592e-06 Final line search alpha, max atom move = 1 2.30592e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28013 | 0.28013 | 0.28013 | 0.0 | 76.41 Neigh | 0.035291 | 0.035291 | 0.035291 | 0.0 | 9.63 Comm | 0.014257 | 0.014257 | 0.014257 | 0.0 | 3.89 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.05 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.16 Other | | 0.03618 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042910 -343.09079 -343.09079 -134.7636 319.54724 24.048643 -747.8867 -343.09079 0 1043000 -343.09508 -343.09508 1.6346239 7.6153041 -5.0112086 2.2997762 -343.09508 0 1043100 -343.09517 -343.09517 2.7334234 2.3337882 6.9658743 -1.0993923 -343.09517 0 1043200 -343.09517 -343.09517 -0.085659556 0.16491379 -0.26194085 -0.1599516 -343.09517 0 1043300 -343.09517 -343.09517 -0.0028006455 0.0038897077 0.0023720535 -0.014663698 -343.09517 0 1043400 -343.09517 -343.09517 0.0015184012 0.0014600997 0.0029050609 0.00019004303 -343.09517 0 1043500 -343.09517 -343.09517 4.1466515e-06 0.00016137605 -0.00031034498 0.00016140889 -343.09517 0 1043579 -343.09517 -343.09517 8.0171579e-06 8.8389775e-06 2.9093629e-05 -1.3881133e-05 -343.09517 0 Loop time of 0.37299 on 1 procs for 669 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.090794304 -343.095173244 -343.095173244 Force two-norm initial, final = 1.03664 4.17753e-08 Force max component initial, final = 0.92667 3.60443e-08 Final line search alpha, max atom move = 1 3.60443e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25828 | 0.25828 | 0.25828 | 0.0 | 69.25 Neigh | 0.05548 | 0.05548 | 0.05548 | 0.0 | 14.87 Comm | 0.015224 | 0.015224 | 0.015224 | 0.0 | 4.08 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.08 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.17 Other | | 0.0431 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1043579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043579 -343.2068 -343.2068 -78.375935 473.88418 52.446087 -761.45808 -343.2068 0 1043600 -343.21096 -343.21096 -294.09377 -442.48827 -194.36526 -245.42778 -343.21096 0 1043700 -343.21151 -343.21151 -1.4281328 -1.8769385 -7.9303566 5.5228967 -343.21151 0 1043800 -343.21152 -343.21152 -0.13535103 -0.55647365 -0.12746677 0.27788733 -343.21152 0 1043900 -343.21152 -343.21152 -0.46780572 0.17365546 -0.85422875 -0.72284386 -343.21152 0 1044000 -343.21152 -343.21152 0.16197362 0.14308977 0.10623797 0.23659311 -343.21152 0 1044100 -343.21152 -343.21152 -0.0037198542 -0.027036565 0.020457534 -0.004580532 -343.21152 0 1044200 -343.21152 -343.21152 -0.00022769561 -0.0064110717 0.012750974 -0.0070229896 -343.21152 0 1044300 -343.21152 -343.21152 0.00074597039 0.00067741528 -0.00399046 0.0055509559 -343.21152 0 1044400 -343.21152 -343.21152 -4.7591121e-07 1.2336941e-06 1.2061076e-06 -3.8675353e-06 -343.21152 0 1044500 -343.21152 -343.21152 6.8191688e-09 -5.09096e-08 -5.6251436e-08 1.2761854e-07 -343.21152 0 1044600 -343.21152 -343.21152 -1.4869598e-08 -1.6805754e-08 -2.589798e-08 -1.9050607e-09 -343.21152 0 1044700 -343.21152 -343.21152 -4.2676182e-08 -4.5511899e-08 -3.1604927e-08 -5.091172e-08 -343.21152 0 1044769 -343.21152 -343.21152 2.2178013e-09 1.5686184e-09 1.1597868e-09 3.9249987e-09 -343.21152 0 Loop time of 1.11539 on 1 procs for 1190 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.20680111 -343.211523975 -343.211523975 Force two-norm initial, final = 1.14026 6.30539e-12 Force max component initial, final = 0.943292 4.86387e-12 Final line search alpha, max atom move = 1 4.86387e-12 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89538 | 0.89538 | 0.89538 | 0.0 | 80.27 Neigh | 0.040675 | 0.040675 | 0.040675 | 0.0 | 3.65 Comm | 0.045918 | 0.045918 | 0.045918 | 0.0 | 4.12 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.03 Modify | 0.0012531 | 0.0012531 | 0.0012531 | 0.0 | 0.11 Other | | 0.1319 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8519 ave 8519 max 8519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8519 Ave neighs/atom = 73.4397 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044769 -343.34014 -343.34014 31.143514 704.03855 91.53536 -702.14337 -343.34014 0 1044800 -343.34415 -343.34415 -12.091015 -34.004831 -7.4758106 5.2075962 -343.34415 0 1044900 -343.34444 -343.34444 3.7584757 -2.9967005 23.300132 -9.0280043 -343.34444 0 1045000 -343.34446 -343.34446 -0.64481781 -0.49876054 -1.5329544 0.097261508 -343.34446 0 1045100 -343.34446 -343.34446 -0.14859549 -1.1605947 0.72898892 -0.014180738 -343.34446 0 1045200 -343.34446 -343.34446 0.12431635 0.028001172 0.11608935 0.22885854 -343.34446 0 1045300 -343.34446 -343.34446 0.026602969 0.025230685 -0.033020224 0.087598446 -343.34446 0 1045400 -343.34446 -343.34446 0.03327122 0.059970197 -0.022738927 0.06258239 -343.34446 0 1045500 -343.34446 -343.34446 0.014697078 0.012040858 -0.031670772 0.063721148 -343.34446 0 1045600 -343.34446 -343.34446 -6.2093378e-05 -0.00079956186 0.001266288 -0.00065300631 -343.34446 0 1045700 -343.34446 -343.34446 3.8262933e-05 8.9911604e-05 8.3459101e-06 1.6531286e-05 -343.34446 0 1045714 -343.34446 -343.34446 7.3845696e-05 5.7010579e-05 4.548335e-05 0.00011904316 -343.34446 0 Loop time of 0.737895 on 1 procs for 945 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.340136516 -343.344464943 -343.344464943 Force two-norm initial, final = 1.2583 1.73236e-07 Force max component initial, final = 0.872034 1.47523e-07 Final line search alpha, max atom move = 1 1.47523e-07 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56498 | 0.56498 | 0.56498 | 0.0 | 76.57 Neigh | 0.048632 | 0.048632 | 0.048632 | 0.0 | 6.59 Comm | 0.038578 | 0.038578 | 0.038578 | 0.0 | 5.23 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.04 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.12 Other | | 0.08447 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1045714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045714 -343.48107 -343.48107 130.0779 887.21947 117.57485 -614.56063 -343.48107 0 1045800 -343.48466 -343.48466 -14.228641 13.48926 -27.257723 -28.917459 -343.48466 0 1045900 -343.48471 -343.48471 4.0425344 1.9351572 3.0928544 7.0995917 -343.48471 0 1046000 -343.48471 -343.48471 -0.67445835 -0.20945986 -0.2708944 -1.5430208 -343.48471 0 1046100 -343.48471 -343.48471 -0.077807927 -0.01521429 0.044442401 -0.26265189 -343.48471 0 1046200 -343.48471 -343.48471 -0.002693852 -0.037632556 0.0093256906 0.02022531 -343.48471 0 1046300 -343.48471 -343.48471 -6.700739e-06 -8.4680004e-06 6.0929905e-05 -7.2564122e-05 -343.48471 0 1046400 -343.48471 -343.48471 -8.3526527e-08 -1.1882522e-07 2.4451273e-09 -1.3419949e-07 -343.48471 0 1046500 -343.48471 -343.48471 3.172312e-09 4.6953353e-09 7.3879256e-10 4.0828081e-09 -343.48471 0 1046570 -343.48471 -343.48471 1.9673455e-10 -1.7257157e-09 -1.1049063e-09 3.4208255e-09 -343.48471 0 Loop time of 0.453901 on 1 procs for 856 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 = -343.481067975 -343.484709937 -343.484709937 Force two-norm initial, final = 1.3601 5.4545e-12 Force max component initial, final = 1.0989 4.23978e-12 Final line search alpha, max atom move = 1 4.23978e-12 Iterations, force evaluations = 856 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3451 | 0.3451 | 0.3451 | 0.0 | 76.03 Neigh | 0.031121 | 0.031121 | 0.031121 | 0.0 | 6.86 Comm | 0.019206 | 0.019206 | 0.019206 | 0.0 | 4.23 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.06 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.19 Other | | 0.05731 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046570 -343.61489 -343.61489 86.345776 761.83155 106.62687 -609.42109 -343.61489 0 1046600 -343.61828 -343.61828 17.490621 24.966484 15.753829 11.751551 -343.61828 0 1046700 -343.61853 -343.61853 -0.50777973 0.40595917 -0.63818759 -1.2911108 -343.61853 0 1046800 -343.61854 -343.61854 -0.49272517 -1.724389 -0.9535861 1.1997996 -343.61854 0 1046900 -343.61854 -343.61854 -0.42784391 -0.47942051 -0.75408165 -0.050029573 -343.61854 0 1047000 -343.61854 -343.61854 0.0004337974 0.0092830784 -0.0030466498 -0.0049350363 -343.61854 0 1047100 -343.61854 -343.61854 0.003853295 0.0038137783 0.0027631047 0.0049830019 -343.61854 0 1047113 -343.61854 -343.61854 -0.00011009367 -0.0013174342 -0.00064528786 0.0016324411 -343.61854 0 Loop time of 0.327732 on 1 procs for 543 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 = -343.614892282 -343.618538924 -343.618538924 Force two-norm initial, final = 1.23284 2.73573e-06 Force max component initial, final = 0.943696 2.02341e-06 Final line search alpha, max atom move = 1 2.02341e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23983 | 0.23983 | 0.23983 | 0.0 | 73.18 Neigh | 0.028499 | 0.028499 | 0.028499 | 0.0 | 8.70 Comm | 0.015436 | 0.015436 | 0.015436 | 0.0 | 4.71 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.09 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.19 Other | | 0.04307 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1047113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047113 -343.73263 -343.73263 -195.02016 114.62261 79.457136 -779.14023 -343.73263 0 1047200 -343.73853 -343.73853 7.1191268 -4.791371 14.952828 11.195923 -343.73853 0 1047300 -343.73864 -343.73864 -0.88865761 -0.31992327 -0.60711939 -1.7389302 -343.73864 0 1047400 -343.73865 -343.73865 3.8370951 2.8447998 2.7181362 5.9483493 -343.73865 0 1047500 -343.73865 -343.73865 -0.013736078 -0.088120301 -0.05202304 0.098935108 -343.73865 0 1047600 -343.73865 -343.73865 0.018476061 0.074679317 0.0020239691 -0.021275103 -343.73865 0 1047700 -343.73865 -343.73865 -0.028138813 -0.046836751 -0.020468404 -0.017111284 -343.73865 0 1047800 -343.73865 -343.73865 0.003544407 0.0092860234 -0.0029512807 0.0042984784 -343.73865 0 1047900 -343.73865 -343.73865 -0.00022986323 -3.9750272e-05 -0.00045918986 -0.00019064955 -343.73865 0 1048000 -343.73865 -343.73865 -3.6143855e-05 -4.3214141e-05 -2.9732597e-05 -3.5484826e-05 -343.73865 0 1048031 -343.73865 -343.73865 9.2830518e-07 2.9044593e-06 1.275915e-05 -1.2878694e-05 -343.73865 0 Loop time of 0.669546 on 1 procs for 918 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.732632158 -343.738654545 -343.738654545 Force two-norm initial, final = 1.01794 2.28259e-08 Force max component initial, final = 0.965217 1.59597e-08 Final line search alpha, max atom move = 1 1.59597e-08 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4807 | 0.4807 | 0.4807 | 0.0 | 71.79 Neigh | 0.060746 | 0.060746 | 0.060746 | 0.0 | 9.07 Comm | 0.02313 | 0.02313 | 0.02313 | 0.0 | 3.45 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.05 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.15 Other | | 0.1036 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048031 -343.83819 -343.83819 -504.14732 -631.00176 83.064192 -964.50441 -343.83819 0 1048100 -343.84689 -343.84689 79.629421 136.64908 64.155447 38.083733 -343.84689 0 1048200 -343.84722 -343.84722 1.5088241 1.8364528 2.0550191 0.63500048 -343.84722 0 1048300 -343.84724 -343.84724 3.5088363 1.3203563 6.1018462 3.1043065 -343.84724 0 1048400 -343.84724 -343.84724 0.67486098 0.66696282 0.67315046 0.68446965 -343.84724 0 1048500 -343.84724 -343.84724 0.0049455127 0.0074785736 0.0040170902 0.0033408742 -343.84724 0 1048600 -343.84724 -343.84724 0.00031611132 0.001374583 -0.00043924783 1.2998779e-05 -343.84724 0 1048700 -343.84724 -343.84724 0.00011759668 -9.2346609e-05 -0.00041591265 0.0008610493 -343.84724 0 1048800 -343.84724 -343.84724 -1.6944545e-08 5.1216893e-07 -4.8212631e-07 -8.0876254e-08 -343.84724 0 1048900 -343.84724 -343.84724 -1.5686405e-08 -2.6098245e-08 2.1812221e-08 -4.2773192e-08 -343.84724 0 1048974 -343.84724 -343.84724 2.8463662e-10 3.3904993e-09 1.0344138e-09 -3.5710033e-09 -343.84724 0 Loop time of 0.48827 on 1 procs for 943 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 = -343.83819463 -343.8472386 -343.8472386 Force two-norm initial, final = 1.47033 7.53039e-12 Force max component initial, final = 1.19463 4.4231e-12 Final line search alpha, max atom move = 1 4.4231e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36678 | 0.36678 | 0.36678 | 0.0 | 75.12 Neigh | 0.038951 | 0.038951 | 0.038951 | 0.0 | 7.98 Comm | 0.020997 | 0.020997 | 0.020997 | 0.0 | 4.30 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.06 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.18 Other | | 0.0604 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 142 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048974 -343.93193 -343.93193 -591.25599 -946.76619 125.80696 -952.80873 -343.93193 0 1049000 -343.94032 -343.94032 -26.382862 -12.992351 -21.245109 -44.911124 -343.94032 0 1049100 -343.94102 -343.94102 -4.4550622 -9.7743741 6.5175004 -10.108313 -343.94102 0 1049200 -343.94104 -343.94104 -4.6850122 -6.3108228 -1.0123761 -6.7318375 -343.94104 0 1049300 -343.94104 -343.94104 0.057624852 0.051507778 0.056992102 0.064374675 -343.94104 0 1049400 -343.94104 -343.94104 -0.0025079354 0.0096417633 -0.0064992121 -0.010666358 -343.94104 0 1049450 -343.94104 -343.94104 -1.0891919e-05 0.00056018594 0.0016685227 -0.0022613844 -343.94104 0 Loop time of 0.270688 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 = -343.931934178 -343.941039896 -343.941039896 Force two-norm initial, final = 1.70379 5.19956e-06 Force max component initial, final = 1.17961 2.79941e-06 Final line search alpha, max atom move = 1 2.79941e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19029 | 0.19029 | 0.19029 | 0.0 | 70.30 Neigh | 0.03619 | 0.03619 | 0.03619 | 0.0 | 13.37 Comm | 0.012284 | 0.012284 | 0.012284 | 0.0 | 4.54 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.04 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.17 Other | | 0.03134 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 138 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049450 -344.00265 -344.00265 -485.61999 -890.29617 187.17032 -753.73411 -344.00265 0 1049500 -344.00846 -344.00846 -21.076975 -39.639607 -29.436519 5.8452022 -344.00846 0 1049600 -344.00874 -344.00874 -2.9662949 -4.8715806 -2.9252303 -1.1020738 -344.00874 0 1049700 -344.00875 -344.00875 -0.8008185 -1.1944549 -0.53849142 -0.66950913 -344.00875 0 1049800 -344.00876 -344.00876 0.29850499 0.97074993 -0.016068039 -0.059166928 -344.00876 0 1049900 -344.00876 -344.00876 -0.0060273523 -0.0048864521 -0.0064156693 -0.0067799355 -344.00876 0 1050000 -344.00876 -344.00876 -1.4209019e-06 2.26722e-05 6.0984434e-05 -8.7919339e-05 -344.00876 0 1050100 -344.00876 -344.00876 5.7099369e-08 1.5014465e-06 -1.7517165e-06 4.2156809e-07 -344.00876 0 1050200 -344.00876 -344.00876 1.1730276e-08 1.1685479e-08 1.5737315e-08 7.768034e-09 -344.00876 0 1050249 -344.00876 -344.00876 -1.1529581e-08 -1.2050605e-08 -5.3671525e-09 -1.7170986e-08 -344.00876 0 Loop time of 0.830024 on 1 procs for 799 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.002648982 -344.008755622 -344.008755622 Force two-norm initial, final = 1.48695 2.84514e-11 Force max component initial, final = 1.10167 2.1246e-11 Final line search alpha, max atom move = 1 2.1246e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60316 | 0.60316 | 0.60316 | 0.0 | 72.67 Neigh | 0.070099 | 0.070099 | 0.070099 | 0.0 | 8.45 Comm | 0.032065 | 0.032065 | 0.032065 | 0.0 | 3.86 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.03 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.10 Other | | 0.1236 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8674 ave 8674 max 8674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8674 Ave neighs/atom = 74.7759 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 : 1050249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050249 -344.0412 -344.0412 -235.41607 -628.99928 283.1101 -360.35903 -344.0412 0 1050300 -344.04346 -344.04346 5.6212807 0.1624597 20.072734 -3.3713517 -344.04346 0 1050400 -344.04354 -344.04354 -0.48701333 -0.20101095 0.5848656 -1.8448946 -344.04354 0 1050500 -344.04355 -344.04355 -1.2883066 -1.2630673 -0.47744281 -2.1244096 -344.04355 0 1050600 -344.04355 -344.04355 0.39364597 0.67922947 0.87554519 -0.37383675 -344.04355 0 1050700 -344.04355 -344.04355 0.076899048 0.11580921 0.018544751 0.096343179 -344.04355 0 1050800 -344.04355 -344.04355 0.030152445 0.034163161 -0.058597504 0.11489168 -344.04355 0 1050900 -344.04355 -344.04355 0.0052214576 -0.0062992854 0.013807989 0.0081556688 -344.04355 0 1051000 -344.04355 -344.04355 1.1711778e-05 0.0080128795 -0.0046823833 -0.0032953608 -344.04355 0 1051089 -344.04355 -344.04355 -0.0001286647 -0.00034922262 -0.00016735853 0.00013058704 -344.04355 0 Loop time of 0.64735 on 1 procs for 840 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.041198762 -344.043551633 -344.043551633 Force two-norm initial, final = 0.975944 5.16561e-07 Force max component initial, final = 0.778034 4.32141e-07 Final line search alpha, max atom move = 1 4.32141e-07 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44007 | 0.44007 | 0.44007 | 0.0 | 67.98 Neigh | 0.10174 | 0.10174 | 0.10174 | 0.0 | 15.72 Comm | 0.021878 | 0.021878 | 0.021878 | 0.0 | 3.38 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.04 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.12 Other | | 0.08266 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 Neighbor list builds = 118 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 : 1051089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051089 -344.04595 -344.04595 51.07414 -323.54049 388.11386 88.649048 -344.04595 0 1051100 -344.04662 -344.04662 -0.57252213 39.236967 35.227504 -76.182037 -344.04662 0 1051200 -344.04675 -344.04675 0.81304057 0.054821308 1.6524163 0.73188407 -344.04675 0 1051300 -344.04676 -344.04676 -1.2217295 -3.57406 -3.8593183 3.7681897 -344.04676 0 1051400 -344.04676 -344.04676 -1.2516688 0.58303027 -2.4919843 -1.8460525 -344.04676 0 1051500 -344.04676 -344.04676 0.13904885 0.14692836 0.24481804 0.025400152 -344.04676 0 1051600 -344.04676 -344.04676 0.042440553 -0.00098837554 0.048125095 0.080184938 -344.04676 0 1051700 -344.04676 -344.04676 0.042206799 0.014718122 0.039860291 0.072041984 -344.04676 0 1051800 -344.04676 -344.04676 0.00013862198 0.0012260923 -0.00032438995 -0.00048583642 -344.04676 0 1051900 -344.04676 -344.04676 -2.5825528e-05 -5.94686e-05 2.07013e-05 -3.8709283e-05 -344.04676 0 1052000 -344.04676 -344.04676 -1.1824393e-06 -9.4198492e-07 -1.5043327e-06 -1.1010002e-06 -344.04676 0 1052100 -344.04676 -344.04676 -5.0420072e-09 2.7957103e-09 -8.6034435e-09 -9.3182885e-09 -344.04676 0 1052200 -344.04676 -344.04676 1.778299e-09 3.7279489e-09 9.7155904e-10 6.3538911e-10 -344.04676 0 1052298 -344.04676 -344.04676 4.8187783e-10 -9.6687024e-10 1.6933947e-09 7.1910899e-10 -344.04676 0 Loop time of 0.587312 on 1 procs for 1209 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.045949021 -344.046761709 -344.046761709 Force two-norm initial, final = 0.64148 3.46259e-12 Force max component initial, final = 0.479985 2.09338e-12 Final line search alpha, max atom move = 1 2.09338e-12 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45667 | 0.45667 | 0.45667 | 0.0 | 77.76 Neigh | 0.016719 | 0.016719 | 0.016719 | 0.0 | 2.85 Comm | 0.021199 | 0.021199 | 0.021199 | 0.0 | 3.61 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.07 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.20 Other | | 0.09117 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1052298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052298 -344.02311 -344.02311 239.88963 -127.56752 463.06313 384.17329 -344.02311 0 1052300 -344.02332 -344.02332 -76.324312 -59.957854 -50.793696 -118.22139 -344.02332 0 1052400 -344.02459 -344.02459 1.7473387 2.5046032 1.1452958 1.5921171 -344.02459 0 1052500 -344.0246 -344.0246 -0.76833461 -0.95152568 -0.02706214 -1.326416 -344.0246 0 1052600 -344.0246 -344.0246 -0.5750634 -0.83751539 -0.61457277 -0.27310205 -344.0246 0 1052700 -344.0246 -344.0246 -0.00068351736 0.01528939 -0.007685726 -0.0096542159 -344.0246 0 1052800 -344.0246 -344.0246 0.0019662174 0.0025473054 0.0012565297 0.0020948171 -344.0246 0 1052900 -344.0246 -344.0246 0.00077341634 0.0010387039 0.00075968158 0.00052186354 -344.0246 0 1053000 -344.0246 -344.0246 7.1767609e-05 -1.2801374e-05 0.00017745434 5.0649859e-05 -344.0246 0 1053100 -344.0246 -344.0246 6.2821192e-08 1.3546108e-07 1.3779824e-07 -8.4795745e-08 -344.0246 0 1053199 -344.0246 -344.0246 -6.7927222e-09 -3.8397484e-10 3.5894679e-10 -2.0353139e-08 -344.0246 0 Loop time of 0.56044 on 1 procs for 901 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.023107363 -344.024604162 -344.024604162 Force two-norm initial, final = 0.774252 2.62426e-11 Force max component initial, final = 0.572702 2.5173e-11 Final line search alpha, max atom move = 1 2.5173e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4245 | 0.4245 | 0.4245 | 0.0 | 75.74 Neigh | 0.04969 | 0.04969 | 0.04969 | 0.0 | 8.87 Comm | 0.017105 | 0.017105 | 0.017105 | 0.0 | 3.05 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.04 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.16 Other | | 0.06801 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1053199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053199 -343.98111 -343.98111 306.74259 -72.281635 502.41229 490.0971 -343.98111 0 1053200 -343.98126 -343.98126 -200.36192 -418.70783 -44.702412 -137.6755 -343.98126 0 1053300 -343.98318 -343.98318 1.5195569 1.1415568 0.40162317 3.0154908 -343.98318 0 1053400 -343.98321 -343.98321 1.0268083 3.4932388 0.58135025 -0.99416402 -343.98321 0 1053500 -343.98321 -343.98321 -0.090885213 -0.3460201 0.11746227 -0.044097808 -343.98321 0 1053600 -343.98321 -343.98321 -0.00094375373 0.0025792588 -0.0020411312 -0.0033693888 -343.98321 0 1053700 -343.98321 -343.98321 -0.00086398011 -0.0065103381 -0.00053088543 0.0044492832 -343.98321 0 1053800 -343.98321 -343.98321 1.3802175e-05 6.6504753e-05 -1.7947756e-05 -7.1504714e-06 -343.98321 0 1053900 -343.98321 -343.98321 -6.9540645e-07 -3.0227932e-07 -9.127684e-07 -8.7117164e-07 -343.98321 0 1053980 -343.98321 -343.98321 7.4963872e-10 5.8311338e-10 1.4452933e-09 2.2050946e-10 -343.98321 0 Loop time of 0.372652 on 1 procs for 781 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 = -343.981113249 -343.983207373 -343.983207373 Force two-norm initial, final = 0.890019 7.49917e-12 Force max component initial, final = 0.621486 2.68505e-12 Final line search alpha, max atom move = 1 2.68505e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28562 | 0.28562 | 0.28562 | 0.0 | 76.65 Neigh | 0.024386 | 0.024386 | 0.024386 | 0.0 | 6.54 Comm | 0.015681 | 0.015681 | 0.015681 | 0.0 | 4.21 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.05 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.19 Other | | 0.04605 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1053980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053980 -343.92517 -343.92517 334.1337 -63.370961 528.44368 537.32839 -343.92517 0 1054000 -343.92729 -343.92729 -64.319487 -97.639626 -118.44741 23.128572 -343.92729 0 1054100 -343.92754 -343.92754 -5.3452139 -4.2459446 1.6805399 -13.470237 -343.92754 0 1054200 -343.92755 -343.92755 1.0728561 0.66266644 1.4125509 1.1433508 -343.92755 0 1054300 -343.92755 -343.92755 0.051531057 0.069375717 0.040022341 0.045195114 -343.92755 0 1054400 -343.92755 -343.92755 0.00013562167 0.00039625672 -0.00095369733 0.00096430562 -343.92755 0 1054500 -343.92755 -343.92755 1.1103051e-05 4.8220479e-05 3.9123456e-05 -5.4034783e-05 -343.92755 0 1054600 -343.92755 -343.92755 3.8940076e-08 -3.578579e-07 7.8039421e-08 3.9663871e-07 -343.92755 0 1054700 -343.92755 -343.92755 2.2041452e-09 1.7210334e-09 3.6093662e-09 1.282036e-09 -343.92755 0 1054748 -343.92755 -343.92755 -2.12389e-11 -8.1179486e-10 -6.0377588e-10 1.351854e-09 -343.92755 0 Loop time of 0.343262 on 1 procs for 768 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 = -343.925165718 -343.927551403 -343.927551403 Force two-norm initial, final = 0.953985 2.35517e-12 Force max component initial, final = 0.664837 1.67276e-12 Final line search alpha, max atom move = 1 1.67276e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26542 | 0.26542 | 0.26542 | 0.0 | 77.32 Neigh | 0.019097 | 0.019097 | 0.019097 | 0.0 | 5.56 Comm | 0.014628 | 0.014628 | 0.014628 | 0.0 | 4.26 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.08 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.21 Other | | 0.04315 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1054748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054748 -343.86189 -343.86189 311.59527 -90.309801 505.28197 519.81364 -343.86189 0 1054800 -343.86402 -343.86402 -6.1420168 -6.6456374 -4.3960504 -7.3843626 -343.86402 0 1054900 -343.86411 -343.86411 -1.9327741 -2.5002759 0.49735952 -3.795406 -343.86411 0 1055000 -343.86411 -343.86411 0.0048330779 0.046215097 0.058592893 -0.090308756 -343.86411 0 1055100 -343.86411 -343.86411 0.021579955 -0.04091873 0.053850935 0.051807659 -343.86411 0 1055200 -343.86411 -343.86411 1.1312212e-05 4.2156278e-05 -3.6986872e-05 2.876723e-05 -343.86411 0 1055300 -343.86411 -343.86411 7.9754011e-07 7.5196545e-07 2.1432975e-06 -5.0264258e-07 -343.86411 0 1055400 -343.86411 -343.86411 -1.5785421e-07 -2.4905305e-07 -7.5696062e-08 -1.4881351e-07 -343.86411 0 1055438 -343.86411 -343.86411 -3.9576336e-09 -4.715033e-09 -3.4351192e-09 -3.7227484e-09 -343.86411 0 Loop time of 0.471541 on 1 procs for 690 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.861889306 -343.864106708 -343.864106708 Force two-norm initial, final = 0.921004 1.02761e-11 Force max component initial, final = 0.643338 5.83862e-12 Final line search alpha, max atom move = 1 5.83862e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37257 | 0.37257 | 0.37257 | 0.0 | 79.01 Neigh | 0.021727 | 0.021727 | 0.021727 | 0.0 | 4.61 Comm | 0.014105 | 0.014105 | 0.014105 | 0.0 | 2.99 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.06 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.14 Other | | 0.0622 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055438 -343.80053 -343.80053 241.04753 -144.90471 425.78345 442.26386 -343.80053 0 1055500 -343.80212 -343.80212 -16.463599 33.34326 -35.450378 -47.283677 -343.80212 0 1055600 -343.80215 -343.80215 -0.90654869 -0.43582675 -1.055461 -1.2283584 -343.80215 0 1055700 -343.80216 -343.80216 -0.08746406 -0.10865228 -0.073461358 -0.080278545 -343.80216 0 1055800 -343.80216 -343.80216 0.35035998 0.3114523 0.32821386 0.41141378 -343.80216 0 1055900 -343.80216 -343.80216 -0.02158237 -0.040181577 -0.026123747 0.0015582156 -343.80216 0 1056000 -343.80216 -343.80216 0.0065216271 -0.0023309951 -0.0093168659 0.031212742 -343.80216 0 1056100 -343.80216 -343.80216 0.023169702 0.029236056 0.0042038835 0.036069166 -343.80216 0 1056200 -343.80216 -343.80216 4.0239574e-05 -0.00031781761 0.00038636478 5.2171553e-05 -343.80216 0 1056215 -343.80216 -343.80216 -0.002038918 -0.0018057905 -0.0018154243 -0.0024955393 -343.80216 0 Loop time of 0.358736 on 1 procs for 777 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.800526287 -343.802155416 -343.802155416 Force two-norm initial, final = 0.794168 4.44377e-06 Force max component initial, final = 0.547504 3.08951e-06 Final line search alpha, max atom move = 1 3.08951e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26315 | 0.26315 | 0.26315 | 0.0 | 73.36 Neigh | 0.037912 | 0.037912 | 0.037912 | 0.0 | 10.57 Comm | 0.014661 | 0.014661 | 0.014661 | 0.0 | 4.09 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.06 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.19 Other | | 0.04211 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1056215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056215 -343.75099 -343.75099 185.3887 -144.04687 344.31384 355.89914 -343.75099 0 1056300 -343.752 -343.752 -2.2029605 -1.8881754 -3.2053457 -1.5153603 -343.752 0 1056400 -343.75202 -343.75202 -0.19996985 0.72121156 -0.84068923 -0.48043188 -343.75202 0 1056500 -343.75202 -343.75202 0.040444526 0.57762701 0.23848848 -0.69478191 -343.75202 0 1056600 -343.75202 -343.75202 0.003238321 0.019236888 -0.023992858 0.014470933 -343.75202 0 1056700 -343.75202 -343.75202 -0.00010232125 -3.8378356e-05 -0.0001721135 -9.6471906e-05 -343.75202 0 1056800 -343.75202 -343.75202 -1.795064e-08 1.5720702e-07 -1.2696937e-07 -8.4089569e-08 -343.75202 0 1056900 -343.75202 -343.75202 1.6739115e-07 1.2292341e-07 3.5339208e-07 2.5857975e-08 -343.75202 0 1057000 -343.75202 -343.75202 1.4353682e-08 9.2003909e-09 1.6979358e-08 1.6881297e-08 -343.75202 0 1057044 -343.75202 -343.75202 -2.9219818e-09 -2.6897868e-09 -3.8176797e-09 -2.2584789e-09 -343.75202 0 Loop time of 0.352639 on 1 procs for 829 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.750985906 -343.752019287 -343.752019287 Force two-norm initial, final = 0.648145 6.63712e-12 Force max component initial, final = 0.440687 4.72683e-12 Final line search alpha, max atom move = 1 4.72683e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27363 | 0.27363 | 0.27363 | 0.0 | 77.60 Neigh | 0.017438 | 0.017438 | 0.017438 | 0.0 | 4.95 Comm | 0.015346 | 0.015346 | 0.015346 | 0.0 | 4.35 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.07 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.22 Other | | 0.04522 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1057044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057044 -343.71935 -343.71935 147.03047 -84.564451 254.64778 271.00809 -343.71935 0 1057100 -343.71989 -343.71989 -25.943977 -23.628628 1.887908 -56.091212 -343.71989 0 1057200 -343.71991 -343.71991 -1.3111817 -2.1852214 -1.6476727 -0.10065115 -343.71991 0 1057300 -343.71991 -343.71991 0.093612681 0.38847802 -0.04468199 -0.06295799 -343.71991 0 1057400 -343.71991 -343.71991 0.0043213264 0.071647413 0.030179785 -0.088863219 -343.71991 0 1057500 -343.71991 -343.71991 1.8360677e-06 9.3111213e-05 -5.7424648e-05 -3.0178362e-05 -343.71991 0 1057511 -343.71991 -343.71991 -2.7079722e-05 9.9749113e-06 2.4720465e-05 -0.00011593454 -343.71991 0 Loop time of 0.260369 on 1 procs for 467 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.719353056 -343.719909152 -343.719909152 Force two-norm initial, final = 0.478978 1.63235e-07 Force max component initial, final = 0.335633 1.43585e-07 Final line search alpha, max atom move = 1 1.43585e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18757 | 0.18757 | 0.18757 | 0.0 | 72.04 Neigh | 0.026184 | 0.026184 | 0.026184 | 0.0 | 10.06 Comm | 0.0092218 | 0.0092218 | 0.0092218 | 0.0 | 3.54 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.09 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.16 Other | | 0.03676 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1057511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057511 -343.70662 -343.70662 86.630437 -23.001332 118.27295 164.61969 -343.70662 0 1057600 -343.70681 -343.70681 -0.7116654 -1.2197872 -0.91551496 0.00030592232 -343.70681 0 1057700 -343.70682 -343.70682 -0.14083768 -0.38018032 -0.050007786 0.007675062 -343.70682 0 1057800 -343.70682 -343.70682 -0.26850242 -0.31628227 -0.49011297 0.00088797812 -343.70682 0 1057900 -343.70682 -343.70682 0.36039109 0.41735733 -0.20096213 0.86477807 -343.70682 0 1057966 -343.70682 -343.70682 0.0072546056 -0.0055362001 0.05306093 -0.025760913 -343.70682 0 Loop time of 0.199499 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 = -343.706624497 -343.706818637 -343.706818637 Force two-norm initial, final = 0.256826 8.85099e-05 Force max component initial, final = 0.203904 6.57245e-05 Final line search alpha, max atom move = 1 6.57245e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14842 | 0.14842 | 0.14842 | 0.0 | 74.40 Neigh | 0.016833 | 0.016833 | 0.016833 | 0.0 | 8.44 Comm | 0.0089757 | 0.0089757 | 0.0089757 | 0.0 | 4.50 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.04 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.21 Other | | 0.02477 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057966 -343.7119 -343.7119 0.36101855 14.110577 -50.429308 37.401787 -343.7119 0 1058000 -343.71196 -343.71196 0.98436795 3.2583369 2.8371311 -3.1423642 -343.71196 0 1058100 -343.71197 -343.71197 -1.1018189 -2.0968283 -0.41478111 -0.79384721 -343.71197 0 1058200 -343.71197 -343.71197 -0.37696235 -0.18247093 -0.37851748 -0.56989864 -343.71197 0 1058300 -343.71197 -343.71197 -0.46851108 -0.23350854 -0.64606323 -0.52596146 -343.71197 0 1058400 -343.71197 -343.71197 -0.11070402 0.10344485 -0.68019905 0.24464213 -343.71197 0 1058500 -343.71197 -343.71197 -0.013613861 -0.0062674535 0.11666931 -0.15124344 -343.71197 0 1058600 -343.71197 -343.71197 -0.065651669 0.51594057 -0.51164775 -0.20124783 -343.71197 0 1058700 -343.71197 -343.71197 0.0050330902 -0.16034418 0.1416268 0.033816651 -343.71197 0 1058800 -343.71197 -343.71197 0.0038736784 0.0042074612 0.0039712656 0.0034423084 -343.71197 0 1058900 -343.71197 -343.71197 7.170748e-05 9.2825616e-05 8.6638747e-05 3.5658078e-05 -343.71197 0 1059000 -343.71197 -343.71197 5.5407508e-07 -5.9405713e-08 -2.4015415e-06 4.1231724e-06 -343.71197 0 1059100 -343.71197 -343.71197 -1.0650531e-07 -1.3027196e-07 -8.0151539e-08 -1.0909244e-07 -343.71197 0 1059200 -343.71197 -343.71197 -1.0330303e-08 -1.2258296e-08 -1.8562122e-08 -1.7049174e-10 -343.71197 0 1059245 -343.71197 -343.71197 -3.665778e-09 -4.1721638e-09 -4.6649622e-09 -2.160208e-09 -343.71197 0 Loop time of 1.06686 on 1 procs for 1279 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.71190193 -343.711968867 -343.711968867 Force two-norm initial, final = 0.084947 8.3155e-12 Force max component initial, final = 0.0624684 5.77897e-12 Final line search alpha, max atom move = 1 5.77897e-12 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83975 | 0.83975 | 0.83975 | 0.0 | 78.71 Neigh | 0.0062525 | 0.0062525 | 0.0062525 | 0.0 | 0.59 Comm | 0.048168 | 0.048168 | 0.048168 | 0.0 | 4.51 Output | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.05 Modify | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.12 Other | | 0.1708 | | | 16.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059245 -343.73539 -343.73539 -73.036394 60.788693 -200.90149 -78.996384 -343.73539 0 1059300 -343.73559 -343.73559 2.0587318 -4.4459909 7.4752692 3.1469172 -343.73559 0 1059400 -343.73559 -343.73559 0.53449449 0.88793714 0.031452651 0.68409369 -343.73559 0 1059500 -343.73559 -343.73559 -0.094378549 -0.16616661 0.1440547 -0.26102374 -343.73559 0 1059600 -343.73559 -343.73559 0.0017216855 0.014514152 -0.020486069 0.011136973 -343.73559 0 1059700 -343.73559 -343.73559 0.0019053765 0.022585233 0.0076311821 -0.024500285 -343.73559 0 1059800 -343.73559 -343.73559 0.00018612268 -0.00049148547 0.00080108043 0.00024877308 -343.73559 0 1059900 -343.73559 -343.73559 0.00010639342 6.1893612e-05 6.8489368e-05 0.00018879729 -343.73559 0 1060000 -343.73559 -343.73559 -2.4677015e-06 -2.7060345e-06 -2.4667152e-06 -2.2303549e-06 -343.73559 0 1060100 -343.73559 -343.73559 2.4060426e-08 6.655881e-10 1.8130468e-08 5.3385221e-08 -343.73559 0 1060191 -343.73559 -343.73559 -7.8923491e-11 1.2737797e-09 1.0490828e-09 -2.559633e-09 -343.73559 0 Loop time of 0.406585 on 1 procs for 946 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.735394643 -343.735592332 -343.735592332 Force two-norm initial, final = 0.282702 4.00895e-12 Force max component initial, final = 0.248861 3.17043e-12 Final line search alpha, max atom move = 1 3.17043e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33193 | 0.33193 | 0.33193 | 0.0 | 81.64 Neigh | 0.0044565 | 0.0044565 | 0.0044565 | 0.0 | 1.10 Comm | 0.015987 | 0.015987 | 0.015987 | 0.0 | 3.93 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.06 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.22 Other | | 0.05308 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1060191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060191 -343.777 -343.777 -124.93681 110.14293 -307.37056 -177.58279 -343.777 0 1060200 -343.77744 -343.77744 32.879221 -92.640083 113.16376 78.113982 -343.77744 0 1060300 -343.77754 -343.77754 2.2340349 2.9811154 4.3699063 -0.64891695 -343.77754 0 1060400 -343.77754 -343.77754 0.18883409 0.80326869 -0.3896031 0.15283667 -343.77754 0 1060500 -343.77754 -343.77754 0.032930816 0.02360893 0.029107665 0.046075852 -343.77754 0 1060600 -343.77754 -343.77754 -0.00023234661 -0.0099119041 -0.011546348 0.020761213 -343.77754 0 1060668 -343.77754 -343.77754 0.00013915108 0.00065276256 -0.0001442928 -9.1016527e-05 -343.77754 0 Loop time of 0.241614 on 1 procs for 477 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.776999024 -343.777543641 -343.777543641 Force two-norm initial, final = 0.46842 4.81007e-06 Force max component initial, final = 0.380716 9.51937e-07 Final line search alpha, max atom move = 1 9.51937e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18852 | 0.18852 | 0.18852 | 0.0 | 78.02 Neigh | 0.010403 | 0.010403 | 0.010403 | 0.0 | 4.31 Comm | 0.0097058 | 0.0097058 | 0.0097058 | 0.0 | 4.02 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.06 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.20 Other | | 0.03236 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1060668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060668 -343.8322 -343.8322 -192.68041 108.10408 -405.62948 -280.51584 -343.8322 0 1060700 -343.83319 -343.83319 -7.2163276 -3.1822671 -7.780406 -10.68631 -343.83319 0 1060800 -343.83323 -343.83323 -0.6964478 -0.59548174 0.74266115 -2.2365228 -343.83323 0 1060900 -343.83323 -343.83323 0.01336138 -0.013020506 0.037972858 0.015131789 -343.83323 0 1061000 -343.83323 -343.83323 -0.0046486648 -0.0019553613 -0.0091552976 -0.0028353356 -343.83323 0 1061100 -343.83323 -343.83323 -0.00026477308 5.6021547e-05 -0.00083156765 -1.8773133e-05 -343.83323 0 1061190 -343.83323 -343.83323 5.557857e-07 5.3886868e-08 1.1871143e-06 4.2635593e-07 -343.83323 0 Loop time of 0.422366 on 1 procs for 522 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.832196645 -343.833230693 -343.833230693 Force two-norm initial, final = 0.636932 1.58549e-09 Force max component initial, final = 0.502358 1.47045e-09 Final line search alpha, max atom move = 1 1.47045e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33159 | 0.33159 | 0.33159 | 0.0 | 78.51 Neigh | 0.011759 | 0.011759 | 0.011759 | 0.0 | 2.78 Comm | 0.030352 | 0.030352 | 0.030352 | 0.0 | 7.19 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.04 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.12 Other | | 0.048 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1061190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061190 -343.8915 -343.8915 -266.65232 55.964708 -484.36599 -371.55568 -343.8915 0 1061200 -343.89287 -343.89287 -11.964381 5.465501 -13.003612 -28.355031 -343.89287 0 1061300 -343.89305 -343.89305 0.31679665 -0.028334824 0.84002883 0.13869595 -343.89305 0 1061400 -343.89305 -343.89305 -0.12494685 -0.26164654 0.1900598 -0.3032538 -343.89305 0 1061500 -343.89305 -343.89305 -0.53063756 -0.42511598 -0.065626782 -1.1011699 -343.89305 0 1061600 -343.89305 -343.89305 -0.0047741808 0.010105872 -0.026540143 0.0021117286 -343.89305 0 1061694 -343.89305 -343.89305 -0.01456391 -0.018947729 -0.012691958 -0.012052044 -343.89305 0 Loop time of 0.28347 on 1 procs for 504 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 = -343.891499496 -343.893052833 -343.893052833 Force two-norm initial, final = 0.773942 3.36747e-05 Force max component initial, final = 0.599766 2.34514e-05 Final line search alpha, max atom move = 1 2.34514e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21465 | 0.21465 | 0.21465 | 0.0 | 75.72 Neigh | 0.017704 | 0.017704 | 0.017704 | 0.0 | 6.25 Comm | 0.012298 | 0.012298 | 0.012298 | 0.0 | 4.34 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.04 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.18 Other | | 0.03817 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1061694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061694 -343.94555 -343.94555 -290.20614 34.538809 -502.05982 -403.09739 -343.94555 0 1061700 -343.94681 -343.94681 -299.8253 -83.708095 -565.43469 -250.33313 -343.94681 0 1061800 -343.94726 -343.94726 -10.592451 -23.441481 -3.0662219 -5.2696483 -343.94726 0 1061900 -343.94726 -343.94726 -0.9594445 -0.98293653 -0.81197794 -1.083419 -343.94726 0 1062000 -343.94726 -343.94726 -0.0017416938 0.10274817 -0.055711228 -0.052262028 -343.94726 0 1062100 -343.94726 -343.94726 -0.0099824884 -0.045742374 0.037858253 -0.022063344 -343.94726 0 1062200 -343.94726 -343.94726 -0.033472017 0.058374513 -0.019536314 -0.13925425 -343.94726 0 1062249 -343.94726 -343.94726 0.0011712781 -0.00065996857 -0.0040719384 0.0082457411 -343.94726 0 Loop time of 0.323371 on 1 procs for 555 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 = -343.945552046 -343.94726366 -343.94726366 Force two-norm initial, final = 0.813883 1.15456e-05 Force max component initial, final = 0.621539 1.02065e-05 Final line search alpha, max atom move = 1 1.02065e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24913 | 0.24913 | 0.24913 | 0.0 | 77.04 Neigh | 0.018986 | 0.018986 | 0.018986 | 0.0 | 5.87 Comm | 0.013213 | 0.013213 | 0.013213 | 0.0 | 4.09 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.06 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.22 Other | | 0.04116 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1062249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062249 -343.98743 -343.98743 -264.89151 52.84138 -468.75597 -378.75994 -343.98743 0 1062300 -343.9889 -343.9889 -3.3016072 -4.3766116 -3.1087029 -2.419507 -343.9889 0 1062400 -343.98893 -343.98893 0.12167648 0.15695312 -0.076803701 0.28488002 -343.98893 0 1062500 -343.98893 -343.98893 0.0088913166 -0.14468354 0.34042327 -0.16906578 -343.98893 0 1062600 -343.98893 -343.98893 0.012642758 0.017745737 0.0035208172 0.01666172 -343.98893 0 1062700 -343.98893 -343.98893 2.2653601e-05 -5.6723564e-06 5.8695679e-05 1.493748e-05 -343.98893 0 1062800 -343.98893 -343.98893 -1.1535672e-07 -1.9272356e-07 -1.3680681e-07 -1.6539786e-08 -343.98893 0 1062900 -343.98893 -343.98893 2.1959519e-09 -7.1735591e-10 3.8034244e-09 3.5017873e-09 -343.98893 0 1062940 -343.98893 -343.98893 -1.9207215e-09 -1.9055253e-09 -1.2238755e-09 -2.6327638e-09 -343.98893 0 Loop time of 0.397582 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 = -343.987429936 -343.988930099 -343.988930099 Force two-norm initial, final = 0.76297 4.58402e-12 Force max component initial, final = 0.580176 3.25813e-12 Final line search alpha, max atom move = 1 3.25813e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29972 | 0.29972 | 0.29972 | 0.0 | 75.39 Neigh | 0.026539 | 0.026539 | 0.026539 | 0.0 | 6.68 Comm | 0.017879 | 0.017879 | 0.017879 | 0.0 | 4.50 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.05 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.19 Other | | 0.05248 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062940 -344.01252 -344.01252 -222.87696 85.248399 -429.64311 -324.23616 -344.01252 0 1063000 -344.01363 -344.01363 -15.660217 -9.444068 -11.430243 -26.106339 -344.01363 0 1063100 -344.01364 -344.01364 0.22585974 0.11644885 -0.37439204 0.93552239 -344.01364 0 1063200 -344.01364 -344.01364 -0.33028787 -0.4707188 -0.35029023 -0.16985458 -344.01364 0 1063300 -344.01364 -344.01364 0.32259512 0.19962097 0.59220903 0.17595537 -344.01364 0 1063400 -344.01364 -344.01364 0.12602285 0.089633953 0.10316913 0.18526547 -344.01364 0 1063500 -344.01364 -344.01364 0.022095294 0.052267372 0.023710299 -0.0096917907 -344.01364 0 1063600 -344.01364 -344.01364 -0.0070890931 -0.033444688 -0.00083276739 0.013010176 -344.01364 0 1063700 -344.01364 -344.01364 0.021529454 0.092342486 0.039477595 -0.067231719 -344.01364 0 1063800 -344.01364 -344.01364 4.7443462e-05 6.7098305e-05 5.9815818e-05 1.5416264e-05 -344.01364 0 1063900 -344.01364 -344.01364 3.1586168e-07 9.6701101e-08 2.0890062e-07 6.4198331e-07 -344.01364 0 1064000 -344.01364 -344.01364 -5.7921759e-09 -2.8516139e-09 1.8306154e-08 -3.2831068e-08 -344.01364 0 1064081 -344.01364 -344.01364 5.1971664e-09 1.8214314e-08 3.2011471e-09 -5.8239619e-09 -344.01364 0 Loop time of 0.891582 on 1 procs for 1141 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.012516707 -344.013643057 -344.013643057 Force two-norm initial, final = 0.685431 2.4142e-11 Force max component initial, final = 0.531656 2.2529e-11 Final line search alpha, max atom move = 1 2.2529e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70567 | 0.70567 | 0.70567 | 0.0 | 79.15 Neigh | 0.014766 | 0.014766 | 0.014766 | 0.0 | 1.66 Comm | 0.023348 | 0.023348 | 0.023348 | 0.0 | 2.62 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.05 Modify | 0.0011985 | 0.0011985 | 0.0011985 | 0.0 | 0.13 Other | | 0.1462 | | | 16.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1064081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064081 -344.017 -344.017 -115.88621 215.68656 -375.08694 -188.25825 -344.017 0 1064100 -344.01753 -344.01753 -26.675237 -37.913157 2.5214947 -44.63405 -344.01753 0 1064200 -344.01757 -344.01757 -0.30106506 -0.77986062 -0.36277915 0.23944459 -344.01757 0 1064300 -344.01758 -344.01758 -0.14391703 0.06171716 -0.27537355 -0.21809468 -344.01758 0 1064400 -344.01758 -344.01758 -0.018651005 0.13347938 0.04389402 -0.23332641 -344.01758 0 1064500 -344.01758 -344.01758 -0.0015694763 0.00055337462 -0.0014586251 -0.0038031783 -344.01758 0 1064600 -344.01758 -344.01758 1.3216218e-05 1.8688735e-06 2.2645998e-05 1.5133781e-05 -344.01758 0 1064655 -344.01758 -344.01758 -1.0145686e-05 -4.9107363e-06 -1.3078847e-05 -1.2447475e-05 -344.01758 0 Loop time of 0.262702 on 1 procs for 574 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 = -344.017003113 -344.017576152 -344.017576152 Force two-norm initial, final = 0.589086 2.36908e-08 Force max component initial, final = 0.464065 1.61863e-08 Final line search alpha, max atom move = 1 1.61863e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20689 | 0.20689 | 0.20689 | 0.0 | 78.75 Neigh | 0.011917 | 0.011917 | 0.011917 | 0.0 | 4.54 Comm | 0.010908 | 0.010908 | 0.010908 | 0.0 | 4.15 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.06 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.21 Other | | 0.03227 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1064655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064655 -343.9952 -343.9952 124.38422 511.04007 -294.84934 156.96194 -343.9952 0 1064700 -343.99633 -343.99633 -29.719894 -15.774933 -52.287099 -21.09765 -343.99633 0 1064800 -343.99635 -343.99635 6.846268 3.1281541 4.2634236 13.147226 -343.99635 0 1064900 -343.99636 -343.99636 0.77381049 0.81465472 0.69761212 0.80916463 -343.99636 0 1065000 -343.99636 -343.99636 -0.042572198 0.15494717 0.1524183 -0.43508206 -343.99636 0 1065100 -343.99636 -343.99636 0.021647263 0.026672883 0.015134778 0.023134127 -343.99636 0 1065130 -343.99636 -343.99636 0.0019580188 -0.011637824 0.028946121 -0.011434241 -343.99636 0 Loop time of 0.357101 on 1 procs for 475 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.995197428 -343.996363659 -343.996363659 Force two-norm initial, final = 0.765019 4.11688e-05 Force max component initial, final = 0.632211 3.58287e-05 Final line search alpha, max atom move = 1 3.58287e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28149 | 0.28149 | 0.28149 | 0.0 | 78.83 Neigh | 0.024561 | 0.024561 | 0.024561 | 0.0 | 6.88 Comm | 0.022755 | 0.022755 | 0.022755 | 0.0 | 6.37 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.13 Other | | 0.02774 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1065130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065130 -343.94239 -343.94239 402.79501 830.95417 -212.96396 590.3948 -343.94239 0 1065200 -343.9462 -343.9462 -21.000969 4.3893508 -36.367687 -31.024572 -343.9462 0 1065300 -343.94624 -343.94624 -0.46964062 -0.82215774 -2.3891902 1.8024261 -343.94624 0 1065400 -343.94625 -343.94625 -0.19499843 -0.090809514 -0.20385924 -0.29032654 -343.94625 0 1065500 -343.94625 -343.94625 -0.011259119 -0.0046291006 -0.019643939 -0.0095043168 -343.94625 0 1065600 -343.94625 -343.94625 0.00034244245 -0.0024285521 0.0037095241 -0.00025364468 -343.94625 0 1065695 -343.94625 -343.94625 1.897264e-06 1.4243979e-05 7.5025e-06 -1.6054687e-05 -343.94625 0 Loop time of 0.52682 on 1 procs for 565 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.942392264 -343.94624527 -343.94624527 Force two-norm initial, final = 1.31098 6.17371e-08 Force max component initial, final = 1.02806 1.98664e-08 Final line search alpha, max atom move = 1 1.98664e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40243 | 0.40243 | 0.40243 | 0.0 | 76.39 Neigh | 0.069506 | 0.069506 | 0.069506 | 0.0 | 13.19 Comm | 0.020363 | 0.020363 | 0.020363 | 0.0 | 3.87 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.10 Other | | 0.03386 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1065695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065695 -343.86063 -343.86063 557.18398 940.91983 -153.64017 884.27228 -343.86063 0 1065700 -343.86314 -343.86314 579.023 -124.8782 197.64742 1664.2998 -343.86314 0 1065800 -343.86768 -343.86768 1.7227534 3.0029778 -0.1338161 2.2990986 -343.86768 0 1065900 -343.86773 -343.86773 -14.074337 -13.879854 -29.448957 1.1058012 -343.86773 0 1066000 -343.86774 -343.86774 -0.12514897 -0.52377503 -0.14117719 0.2895053 -343.86774 0 1066100 -343.86774 -343.86774 -0.0024385634 0.012503769 -0.0027619006 -0.017057559 -343.86774 0 1066200 -343.86774 -343.86774 0.00069948223 0.00072076969 0.00054059464 0.00083708237 -343.86774 0 1066300 -343.86774 -343.86774 -7.6134762e-07 -1.9890216e-06 -1.2966054e-06 1.0015842e-06 -343.86774 0 1066366 -343.86774 -343.86774 -2.6836837e-07 -3.653512e-07 -8.5845e-07 4.1869609e-07 -343.86774 0 Loop time of 0.416702 on 1 procs for 671 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.860626601 -343.867735243 -343.867735243 Force two-norm initial, final = 1.64429 1.27009e-09 Force max component initial, final = 1.16444 1.06332e-09 Final line search alpha, max atom move = 1 1.06332e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30603 | 0.30603 | 0.30603 | 0.0 | 73.44 Neigh | 0.036334 | 0.036334 | 0.036334 | 0.0 | 8.72 Comm | 0.029036 | 0.029036 | 0.029036 | 0.0 | 6.97 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.05 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.17 Other | | 0.04441 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066366 -343.76064 -343.76064 558.03222 781.76556 -111.62635 1003.9574 -343.76064 0 1066400 -343.76887 -343.76887 -47.605473 15.035275 -82.531649 -75.320045 -343.76887 0 1066500 -343.76926 -343.76926 -1.0569289 1.5262387 -3.2512949 -1.4457305 -343.76926 0 1066600 -343.76927 -343.76927 3.5363926 2.3947029 5.9918199 2.222655 -343.76927 0 1066700 -343.76927 -343.76927 0.43170956 0.31986368 0.72478278 0.25048222 -343.76927 0 1066800 -343.76927 -343.76927 -0.065091791 -0.13507839 -0.099355233 0.039158249 -343.76927 0 1066900 -343.76927 -343.76927 -0.00038325849 0.0033232139 -0.00051827321 -0.0039547161 -343.76927 0 1067000 -343.76927 -343.76927 0.00066208069 0.0010351982 0.00074177222 0.00020927163 -343.76927 0 1067100 -343.76927 -343.76927 2.9698442e-06 -4.9907224e-06 -5.0280199e-05 6.4180453e-05 -343.76927 0 1067200 -343.76927 -343.76927 -6.5488103e-08 -1.1562288e-07 -4.4579367e-08 -3.6262058e-08 -343.76927 0 1067300 -343.76927 -343.76927 -3.0664306e-09 -8.7537267e-10 -1.0483009e-08 2.1590902e-09 -343.76927 0 1067320 -343.76927 -343.76927 -1.0642127e-09 2.3750937e-09 -1.8438622e-09 -3.7238695e-09 -343.76927 0 Loop time of 0.830883 on 1 procs for 954 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.760637521 -343.769266727 -343.769266727 Force two-norm initial, final = 1.62522 7.15935e-12 Force max component initial, final = 1.24295 4.61114e-12 Final line search alpha, max atom move = 1 4.61114e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61303 | 0.61303 | 0.61303 | 0.0 | 73.78 Neigh | 0.051251 | 0.051251 | 0.051251 | 0.0 | 6.17 Comm | 0.024233 | 0.024233 | 0.024233 | 0.0 | 2.92 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.03 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.10 Other | | 0.1412 | | | 17.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067320 -343.6504 -343.6504 307.23297 145.55152 -96.997595 873.14498 -343.6504 0 1067400 -343.65677 -343.65677 17.546415 19.001736 -2.9542666 36.591777 -343.65677 0 1067500 -343.65686 -343.65686 -0.91925729 -0.49271069 -0.92151254 -1.3435486 -343.65686 0 1067600 -343.65686 -343.65686 0.093044726 0.17362751 0.10641879 -0.00091212163 -343.65686 0 1067700 -343.65686 -343.65686 0.0013937553 -0.015150274 0.015706279 0.003625261 -343.65686 0 1067800 -343.65686 -343.65686 0.00068295494 0.0012158719 0.00011386938 0.0007191235 -343.65686 0 1067900 -343.65686 -343.65686 -1.13648e-06 -4.5487817e-07 -1.6196865e-06 -1.3348754e-06 -343.65686 0 1067928 -343.65686 -343.65686 -1.1750105e-05 -1.9989321e-05 -1.7652274e-05 2.3912796e-06 -343.65686 0 Loop time of 0.304467 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.650397484 -343.65685942 -343.65685942 Force two-norm initial, final = 1.15061 3.33851e-08 Force max component initial, final = 1.08147 2.47648e-08 Final line search alpha, max atom move = 1 2.47648e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22347 | 0.22347 | 0.22347 | 0.0 | 73.40 Neigh | 0.029341 | 0.029341 | 0.029341 | 0.0 | 9.64 Comm | 0.013977 | 0.013977 | 0.013977 | 0.0 | 4.59 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.06 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.19 Other | | 0.03692 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067928 -343.525 -343.525 -16.996558 -607.86669 -110.65866 667.53567 -343.525 0 1068000 -343.52882 -343.52882 -31.671478 -25.058641 -64.612148 -5.3436443 -343.52882 0 1068100 -343.52889 -343.52889 -0.76668856 -2.4089783 0.62113294 -0.51222031 -343.52889 0 1068200 -343.52889 -343.52889 -0.27611484 -0.05129764 -0.24770304 -0.52934385 -343.52889 0 1068300 -343.52889 -343.52889 -0.57904621 0.18274719 -0.87385738 -1.0460284 -343.52889 0 1068400 -343.52889 -343.52889 0.0097284677 0.0018460305 0.0094739743 0.017865398 -343.52889 0 1068500 -343.52889 -343.52889 -0.0036706745 -0.0091623808 0.0070090958 -0.0088587384 -343.52889 0 1068575 -343.52889 -343.52889 -7.4429738e-05 0.0004279803 2.4451373e-06 -0.00065371465 -343.52889 0 Loop time of 0.447879 on 1 procs for 647 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.524997794 -343.528894563 -343.528894563 Force two-norm initial, final = 1.15309 1.49049e-06 Force max component initial, final = 0.826993 8.09466e-07 Final line search alpha, max atom move = 1 8.09466e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37006 | 0.37006 | 0.37006 | 0.0 | 82.62 Neigh | 0.024062 | 0.024062 | 0.024062 | 0.0 | 5.37 Comm | 0.013515 | 0.013515 | 0.013515 | 0.0 | 3.02 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.13 Other | | 0.03949 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1068575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068575 -343.38648 -343.38648 -150.86426 -942.04983 -128.50583 617.96289 -343.38648 0 1068600 -343.38968 -343.38968 -115.14975 -26.831777 -122.86212 -195.75537 -343.38968 0 1068700 -343.38994 -343.38994 -5.8466705 -8.5747516 -8.0262993 -0.9389607 -343.38994 0 1068800 -343.38995 -343.38995 0.0013569338 0.39116323 -0.60710701 0.22001458 -343.38995 0 1068885 -343.38995 -343.38995 -0.020802303 -0.01635369 -0.018112842 -0.027940376 -343.38995 0 Loop time of 0.334587 on 1 procs for 310 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.386479385 -343.389948552 -343.389948552 Force two-norm initial, final = 1.42148 8.74093e-05 Force max component initial, final = 1.16703 3.45903e-05 Final line search alpha, max atom move = 1 3.45903e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28362 | 0.28362 | 0.28362 | 0.0 | 84.77 Neigh | 0.018718 | 0.018718 | 0.018718 | 0.0 | 5.59 Comm | 0.0079625 | 0.0079625 | 0.0079625 | 0.0 | 2.38 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.10 Other | | 0.02384 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1068885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068885 -343.24922 -343.24922 -61.290028 -807.68338 -108.91526 732.72856 -343.24922 0 1068900 -343.25295 -343.25295 -132.79734 -228.00892 -257.95074 87.567647 -343.25295 0 1069000 -343.25348 -343.25348 -27.572937 -9.2002123 -54.332385 -19.186212 -343.25348 0 1069100 -343.25352 -343.25352 -2.8440109 -4.846956 -1.0272836 -2.657793 -343.25352 0 1069200 -343.25353 -343.25353 0.022910365 0.04130839 -0.32131454 0.34873725 -343.25353 0 1069300 -343.25353 -343.25353 0.039881218 0.090414481 -0.066804016 0.096033187 -343.25353 0 1069400 -343.25353 -343.25353 0.00053745147 0.00085378116 0.0008400894 -8.1516164e-05 -343.25353 0 1069500 -343.25353 -343.25353 3.2789316e-05 5.1755403e-06 3.0660258e-05 6.253215e-05 -343.25353 0 1069600 -343.25353 -343.25353 2.1310222e-08 5.9837651e-09 9.4039299e-08 -3.6092398e-08 -343.25353 0 1069622 -343.25353 -343.25353 1.7776103e-08 1.745395e-08 3.6514716e-08 -6.4035674e-10 -343.25353 0 Loop time of 0.515243 on 1 procs for 737 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.249220239 -343.253527252 -343.253527252 Force two-norm initial, final = 1.38037 1.06158e-10 Force max component initial, final = 1.00042 4.52177e-11 Final line search alpha, max atom move = 1 4.52177e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3639 | 0.3639 | 0.3639 | 0.0 | 70.63 Neigh | 0.047419 | 0.047419 | 0.047419 | 0.0 | 9.20 Comm | 0.030179 | 0.030179 | 0.030179 | 0.0 | 5.86 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.06 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.16 Other | | 0.07263 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8523 ave 8523 max 8523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8523 Ave neighs/atom = 73.4741 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 : 1069622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069622 -343.27236 -343.27236 -11.559208 41.599638 50.246453 -126.52371 -343.27236 0 1069700 -343.27248 -343.27248 3.6745248 -0.91477483 5.5521177 6.3862316 -343.27248 0 1069800 -343.27248 -343.27248 0.093782593 0.12539299 0.13115102 0.024803776 -343.27248 0 1069900 -343.27248 -343.27248 -0.062216559 -0.061903792 -0.073160857 -0.051585028 -343.27248 0 1070000 -343.27248 -343.27248 4.115535e-05 0.00077218414 0.00083364499 -0.0014823631 -343.27248 0 1070100 -343.27248 -343.27248 -9.091852e-08 -8.8648801e-08 -5.8584228e-08 -1.2552253e-07 -343.27248 0 1070200 -343.27248 -343.27248 -8.2732299e-09 -1.179773e-08 -4.7738565e-09 -8.2481033e-09 -343.27248 0 1070292 -343.27248 -343.27248 2.482141e-10 4.0824816e-10 -1.8445004e-10 5.2084419e-10 -343.27248 0 Loop time of 0.510109 on 1 procs for 670 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.272361215 -343.272483472 -343.272483472 Force two-norm initial, final = 0.181114 1.28791e-12 Force max component initial, final = 0.156711 6.45149e-13 Final line search alpha, max atom move = 1 6.45149e-13 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38549 | 0.38549 | 0.38549 | 0.0 | 75.57 Neigh | 0.0088999 | 0.0088999 | 0.0088999 | 0.0 | 1.74 Comm | 0.015712 | 0.015712 | 0.015712 | 0.0 | 3.08 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.04 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.16 Other | | 0.099 | | | 19.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070292 -343.14712 -343.14712 57.102515 -561.77108 -73.005302 806.08392 -343.14712 0 1070300 -343.15084 -343.15084 -94.085231 -122.46414 -70.976333 -88.815225 -343.15084 0 1070400 -343.15177 -343.15177 -29.949275 -53.778596 -29.723453 -6.3457753 -343.15177 0 1070500 -343.15183 -343.15183 3.2769679 1.6980665 4.948916 3.1839211 -343.15183 0 1070600 -343.15185 -343.15185 -0.16573051 0.032961077 -0.30295453 -0.22719808 -343.15185 0 1070700 -343.15185 -343.15185 -0.028535671 -0.020616829 -0.0035729279 -0.061417257 -343.15185 0 1070800 -343.15185 -343.15185 -0.057437588 -0.0087930042 0.0037205673 -0.16724033 -343.15185 0 1070900 -343.15185 -343.15185 -0.014076004 -0.037374456 -0.049222515 0.04436896 -343.15185 0 1071000 -343.15185 -343.15185 0.00035423847 0.001469123 0.0010806956 -0.0014871032 -343.15185 0 1071100 -343.15185 -343.15185 1.0422975e-05 1.4742112e-05 1.1010613e-05 5.5161994e-06 -343.15185 0 1071200 -343.15185 -343.15185 2.066787e-08 -3.511392e-07 3.0829698e-07 1.0484583e-07 -343.15185 0 1071300 -343.15185 -343.15185 -1.7527517e-08 -1.6355614e-08 -3.3575826e-08 -2.6511111e-09 -343.15185 0 1071347 -343.15185 -343.15185 1.1068898e-09 1.1732727e-09 9.4167366e-10 1.2057231e-09 -343.15185 0 Loop time of 1.20917 on 1 procs for 1055 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.147116189 -343.151845336 -343.151845336 Force two-norm initial, final = 1.24944 2.80224e-12 Force max component initial, final = 0.998388 1.49279e-12 Final line search alpha, max atom move = 1 1.49279e-12 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85039 | 0.85039 | 0.85039 | 0.0 | 70.33 Neigh | 0.14133 | 0.14133 | 0.14133 | 0.0 | 11.69 Comm | 0.055876 | 0.055876 | 0.055876 | 0.0 | 4.62 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.04 Modify | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 0.10 Other | | 0.1599 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1071347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071347 -343.04525 -343.04525 131.70533 -376.85955 -42.454726 814.43025 -343.04525 0 1071400 -343.04964 -343.04964 1.6363315 -18.572658 -20.970516 44.452169 -343.04964 0 1071500 -343.04983 -343.04983 -1.9677702 -1.4029416 -3.0815731 -1.4187959 -343.04983 0 1071600 -343.04983 -343.04983 -0.11753767 0.16361236 0.041911022 -0.55813638 -343.04983 0 1071700 -343.04983 -343.04983 0.82910355 0.57495371 1.173489 0.73886797 -343.04983 0 1071800 -343.04983 -343.04983 -0.02502433 -0.036796128 -0.033264782 -0.0050120784 -343.04983 0 1071900 -343.04983 -343.04983 0.0030264345 0.00054713285 0.0064248467 0.002107324 -343.04983 0 1072000 -343.04983 -343.04983 -0.0034550993 -0.0013984297 0.000473599 -0.0094404671 -343.04983 0 1072100 -343.04983 -343.04983 -1.6898808e-05 -1.60316e-05 -1.6123162e-05 -1.854166e-05 -343.04983 0 1072200 -343.04983 -343.04983 -3.2105361e-08 -5.5515271e-08 2.5515851e-08 -6.6316663e-08 -343.04983 0 1072201 -343.04983 -343.04983 2.212982e-09 -1.0580652e-08 5.4589867e-09 1.1760611e-08 -343.04983 0 Loop time of 0.418876 on 1 procs for 854 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 = -343.045254949 -343.049834249 -343.049834249 Force two-norm initial, final = 1.14454 2.35913e-11 Force max component initial, final = 1.00882 1.4564e-11 Final line search alpha, max atom move = 1 1.4564e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32289 | 0.32289 | 0.32289 | 0.0 | 77.08 Neigh | 0.024762 | 0.024762 | 0.024762 | 0.0 | 5.91 Comm | 0.017419 | 0.017419 | 0.017419 | 0.0 | 4.16 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.06 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.18 Other | | 0.05282 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1072201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072201 -342.96423 -342.96423 168.93978 -245.331 -16.756436 768.90677 -342.96423 0 1072300 -342.9682 -342.9682 5.5054606 12.688993 -1.234938 5.0623268 -342.9682 0 1072400 -342.96821 -342.96821 -3.8823426 -2.7285644 -7.160515 -1.7579484 -342.96821 0 1072500 -342.96822 -342.96822 -0.35217724 -0.52795534 -0.16932499 -0.35925138 -342.96822 0 1072600 -342.96822 -342.96822 -0.40042516 -0.26561952 -0.55711108 -0.37854489 -342.96822 0 1072700 -342.96822 -342.96822 0.28957685 0.43570635 0.14440819 0.28861602 -342.96822 0 1072800 -342.96822 -342.96822 -0.08546848 -0.22660007 -0.04803608 0.018230705 -342.96822 0 1072900 -342.96822 -342.96822 0.0093584883 -0.015546336 0.032310977 0.011310824 -342.96822 0 1073000 -342.96822 -342.96822 -3.1525668e-05 -0.00045937825 0.00050343464 -0.0001386334 -342.96822 0 1073082 -342.96822 -342.96822 -4.7052771e-06 1.2799484e-05 -2.3889892e-05 -3.0254234e-06 -342.96822 0 Loop time of 0.473016 on 1 procs for 881 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.964230589 -342.96821584 -342.96821584 Force two-norm initial, final = 1.03097 3.80318e-08 Force max component initial, final = 0.952596 2.96013e-08 Final line search alpha, max atom move = 1 2.96013e-08 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36476 | 0.36476 | 0.36476 | 0.0 | 77.11 Neigh | 0.029788 | 0.029788 | 0.029788 | 0.0 | 6.30 Comm | 0.019654 | 0.019654 | 0.019654 | 0.0 | 4.15 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.06 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.18 Other | | 0.05766 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1073082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073082 -342.90368 -342.90368 180.52028 -136.2653 0.35308074 677.47307 -342.90368 0 1073100 -342.90638 -342.90638 20.485092 16.274944 20.97166 24.208671 -342.90638 0 1073200 -342.90674 -342.90674 3.3031476 5.9658459 1.4783938 2.465203 -342.90674 0 1073300 -342.90675 -342.90675 0.054892314 0.12655287 0.18286506 -0.14474099 -342.90675 0 1073400 -342.90675 -342.90675 1.1157081 1.7619838 1.6193113 -0.034170742 -342.90675 0 1073500 -342.90675 -342.90675 0.12726991 0.2322958 0.13540198 0.014111969 -342.90675 0 1073600 -342.90675 -342.90675 0.067680944 0.047801952 0.039864178 0.1153767 -342.90675 0 1073700 -342.90675 -342.90675 0.020920777 0.0094126457 0.0012690839 0.052080601 -342.90675 0 1073800 -342.90675 -342.90675 0.005899155 0.0061257337 0.0049294621 0.0066422693 -342.90675 0 1073900 -342.90675 -342.90675 0.00027971026 9.7485041e-05 0.00041346558 0.00032818017 -342.90675 0 1074000 -342.90675 -342.90675 2.059665e-07 9.51439e-07 1.2957642e-06 -1.6293037e-06 -342.90675 0 1074100 -342.90675 -342.90675 4.8309472e-09 -6.1760962e-09 2.0016597e-08 6.5234078e-10 -342.90675 0 1074200 -342.90675 -342.90675 -9.7686008e-08 -1.2796726e-07 -1.01344e-07 -6.3746757e-08 -342.90675 0 1074247 -342.90675 -342.90675 1.1466619e-08 1.6525713e-08 -3.1219351e-08 4.9093494e-08 -342.90675 0 Loop time of 1.16721 on 1 procs for 1165 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.903677355 -342.90674877 -342.90674877 Force two-norm initial, final = 0.884031 7.9789e-11 Force max component initial, final = 0.839493 6.08289e-11 Final line search alpha, max atom move = 1 6.08289e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89044 | 0.89044 | 0.89044 | 0.0 | 76.29 Neigh | 0.070458 | 0.070458 | 0.070458 | 0.0 | 6.04 Comm | 0.025132 | 0.025132 | 0.025132 | 0.0 | 2.15 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.03 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.10 Other | | 0.1796 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074247 -342.86153 -342.86153 156.53228 -70.079695 6.4657838 533.21075 -342.86153 0 1074300 -342.86334 -342.86334 1.9760551 -9.4764246 14.722468 0.68212147 -342.86334 0 1074400 -342.86343 -342.86343 1.4910614 1.3053171 1.3915491 1.776318 -342.86343 0 1074500 -342.86344 -342.86344 0.45891083 -7.6434064 12.874 -3.8538606 -342.86344 0 1074600 -342.86344 -342.86344 0.85528887 0.91213107 1.0195334 0.63420217 -342.86344 0 1074700 -342.86344 -342.86344 0.0012427943 0.0091249648 0.028343042 -0.033739624 -342.86344 0 1074800 -342.86344 -342.86344 -0.00025810771 -0.0001264866 -0.00035905497 -0.00028878158 -342.86344 0 1074900 -342.86344 -342.86344 -7.5715463e-07 1.7685529e-05 -1.7242456e-05 -2.714537e-06 -342.86344 0 1075000 -342.86344 -342.86344 -1.8521097e-08 1.1861726e-07 1.539605e-07 -3.2814105e-07 -342.86344 0 1075080 -342.86344 -342.86344 -1.05737e-08 -5.6206187e-09 -1.1400245e-08 -1.4700237e-08 -342.86344 0 Loop time of 0.55751 on 1 procs for 833 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.861527772 -342.863438911 -342.863438911 Force two-norm initial, final = 0.688693 2.42861e-11 Force max component initial, final = 0.660871 1.82189e-11 Final line search alpha, max atom move = 1 1.82189e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44379 | 0.44379 | 0.44379 | 0.0 | 79.60 Neigh | 0.024153 | 0.024153 | 0.024153 | 0.0 | 4.33 Comm | 0.018926 | 0.018926 | 0.018926 | 0.0 | 3.39 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.04 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.15 Other | | 0.06959 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1075080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075080 -342.83483 -342.83483 113.69544 -33.953419 7.2786747 367.76107 -342.83483 0 1075100 -342.83565 -342.83565 7.5064158 10.308181 19.708769 -7.4977024 -342.83565 0 1075200 -342.83575 -342.83575 2.6758962 2.4559389 1.7017238 3.870026 -342.83575 0 1075300 -342.83576 -342.83576 -0.42084437 -1.417022 0.51025265 -0.35576378 -342.83576 0 1075400 -342.83576 -342.83576 0.40450922 0.89169814 -0.2776543 0.59948384 -342.83576 0 1075500 -342.83576 -342.83576 -0.24773222 -0.11955549 -0.22524754 -0.39839362 -342.83576 0 1075562 -342.83576 -342.83576 -0.025428519 -0.05344548 0.0012070168 -0.024047094 -342.83576 0 Loop time of 0.231076 on 1 procs for 482 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 = -342.834825358 -342.835759784 -342.835759784 Force two-norm initial, final = 0.473499 9.32181e-05 Force max component initial, final = 0.455891 6.62642e-05 Final line search alpha, max atom move = 1 6.62642e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1769 | 0.1769 | 0.1769 | 0.0 | 76.55 Neigh | 0.015919 | 0.015919 | 0.015919 | 0.0 | 6.89 Comm | 0.0098591 | 0.0098591 | 0.0098591 | 0.0 | 4.27 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.06 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.18 Other | | 0.02784 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075562 -342.82141 -342.82141 65.918442 -9.8944876 6.4489425 201.20087 -342.82141 0 1075600 -342.82171 -342.82171 5.8138452 -2.5011535 12.172474 7.7702154 -342.82171 0 1075700 -342.82172 -342.82172 -0.73099999 0.98890315 -3.0458614 -0.13604168 -342.82172 0 1075800 -342.82173 -342.82173 0.96751501 0.96615592 1.1324983 0.80389084 -342.82173 0 1075900 -342.82173 -342.82173 0.065131516 0.10137192 0.2197429 -0.12572028 -342.82173 0 1076000 -342.82173 -342.82173 -0.27800752 -0.45491191 -0.20190518 -0.17720546 -342.82173 0 1076100 -342.82173 -342.82173 -0.057549211 -0.048822401 -0.073969635 -0.049855596 -342.82173 0 1076200 -342.82173 -342.82173 -0.13127645 -0.062230468 -0.16628483 -0.16531404 -342.82173 0 1076300 -342.82173 -342.82173 0.18851234 0.60294753 -0.19190402 0.15449351 -342.82173 0 1076400 -342.82173 -342.82173 0.039939842 0.075057225 0.003519214 0.041243087 -342.82173 0 1076500 -342.82173 -342.82173 -0.00082799525 0.0038606893 -0.0075650626 0.0012203875 -342.82173 0 1076600 -342.82173 -342.82173 -0.023020102 -0.010685743 -0.036634879 -0.021739685 -342.82173 0 1076700 -342.82173 -342.82173 -0.0073435825 -0.0088805454 -0.0090608329 -0.0040893693 -342.82173 0 1076800 -342.82173 -342.82173 -0.00029011586 -0.00028414658 -0.00025830344 -0.00032789755 -342.82173 0 1076900 -342.82173 -342.82173 -1.153169e-07 -6.0607301e-08 -1.3766668e-07 -1.4767673e-07 -342.82173 0 1076995 -342.82173 -342.82173 1.2753501e-07 1.953029e-07 6.2360297e-08 1.2494183e-07 -342.82173 0 Loop time of 0.81289 on 1 procs for 1433 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.821408605 -342.821725625 -342.821725625 Force two-norm initial, final = 0.259478 3.0073e-10 Force max component initial, final = 0.249449 2.42158e-10 Final line search alpha, max atom move = 1 2.42158e-10 Iterations, force evaluations = 1433 2866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64846 | 0.64846 | 0.64846 | 0.0 | 79.77 Neigh | 0.014637 | 0.014637 | 0.014637 | 0.0 | 1.80 Comm | 0.027962 | 0.027962 | 0.027962 | 0.0 | 3.44 Output | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.07 Modify | 0.017449 | 0.017449 | 0.017449 | 0.0 | 2.15 Other | | 0.1038 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076995 -342.81979 -342.81979 9.3870016 -0.86961462 1.0272621 28.003357 -342.81979 0 1077000 -342.81982 -342.81982 -156.43125 -207.19711 -182.3209 -79.775732 -342.81982 0 1077100 -342.81986 -342.81986 0.81608744 1.3376491 0.50880304 0.60181016 -342.81986 0 1077200 -342.81986 -342.81986 0.23295477 0.25148251 0.27690747 0.17047434 -342.81986 0 1077300 -342.81986 -342.81986 -0.10209683 -0.20669601 -0.022751564 -0.076842917 -342.81986 0 1077400 -342.81986 -342.81986 0.018980764 0.0098318722 0.023203758 0.023906663 -342.81986 0 1077500 -342.81986 -342.81986 0.024271059 0.025047696 0.020980268 0.026785213 -342.81986 0 1077600 -342.81986 -342.81986 0.030442898 0.070724793 -0.0046276177 0.025231517 -342.81986 0 1077700 -342.81986 -342.81986 -0.0014924293 -0.0014316096 -0.0015047463 -0.0015409318 -342.81986 0 1077800 -342.81986 -342.81986 -5.0573487e-05 -4.7227834e-05 -5.2197537e-05 -5.2295089e-05 -342.81986 0 1077900 -342.81986 -342.81986 -3.3282423e-09 -1.0783231e-07 3.9775294e-08 5.807229e-08 -342.81986 0 1078000 -342.81986 -342.81986 3.9567467e-09 -3.4593899e-09 9.1751645e-09 6.1544656e-09 -342.81986 0 1078039 -342.81986 -342.81986 -1.795945e-09 -2.7202299e-09 -1.1063013e-09 -1.5613038e-09 -342.81986 0 Loop time of 0.693621 on 1 procs for 1044 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.819792561 -342.819863848 -342.819863848 Force two-norm initial, final = 0.0478851 5.73992e-12 Force max component initial, final = 0.0347211 3.37283e-12 Final line search alpha, max atom move = 1 3.37283e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59474 | 0.59474 | 0.59474 | 0.0 | 85.74 Neigh | 0.011037 | 0.011037 | 0.011037 | 0.0 | 1.59 Comm | 0.020185 | 0.020185 | 0.020185 | 0.0 | 2.91 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.05 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.15 Other | | 0.0663 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1078039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078039 -342.82974 -342.82974 -46.981883 6.1102076 -4.6214356 -142.43442 -342.82974 0 1078100 -342.82992 -342.82992 -1.9829847 -2.2387909 -1.1693092 -2.5408541 -342.82992 0 1078200 -342.82993 -342.82993 0.13810057 -0.37530686 1.2819501 -0.49234152 -342.82993 0 1078300 -342.82993 -342.82993 -0.42239305 -0.38657784 -0.51581129 -0.36479003 -342.82993 0 1078400 -342.82993 -342.82993 -0.3051885 -0.77480326 -1.601763 1.4610008 -342.82993 0 1078500 -342.82993 -342.82993 -0.083668037 -0.055488808 -0.049297277 -0.14621803 -342.82993 0 1078533 -342.82993 -342.82993 0.0096640313 0.0029913883 0.033533287 -0.0075325812 -342.82993 0 Loop time of 0.444742 on 1 procs for 494 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.829740953 -342.829932599 -342.829932599 Force two-norm initial, final = 0.184614 5.99983e-05 Force max component initial, final = 0.176605 4.1576e-05 Final line search alpha, max atom move = 1 4.1576e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34577 | 0.34577 | 0.34577 | 0.0 | 77.75 Neigh | 0.011858 | 0.011858 | 0.011858 | 0.0 | 2.67 Comm | 0.040736 | 0.040736 | 0.040736 | 0.0 | 9.16 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.10 Other | | 0.04583 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1078533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078533 -342.85242 -342.85242 -93.375357 25.757822 -5.7811344 -300.10276 -342.85242 0 1078600 -342.85308 -342.85308 -16.421815 -6.4633956 -24.367932 -18.434117 -342.85308 0 1078700 -342.8531 -342.8531 2.0615029 3.7614824 -0.017999574 2.4410259 -342.8531 0 1078800 -342.8531 -342.8531 -0.82531633 -0.67666433 -1.6480486 -0.15123608 -342.8531 0 1078900 -342.8531 -342.8531 0.075075896 0.20868138 -0.26472929 0.28127559 -342.8531 0 1079000 -342.8531 -342.8531 -0.29191281 -0.63993688 -0.17601989 -0.059781682 -342.8531 0 1079100 -342.8531 -342.8531 0.018185384 0.087101066 0.034473367 -0.06701828 -342.8531 0 1079200 -342.8531 -342.8531 -0.10257368 0.059339787 -0.06956034 -0.29750049 -342.8531 0 1079300 -342.8531 -342.8531 0.043997886 0.061531016 0.0263763 0.044086342 -342.8531 0 1079400 -342.8531 -342.8531 0.00010664653 0.00027212221 0.0017121279 -0.0016643106 -342.8531 0 1079488 -342.8531 -342.8531 2.9269583e-05 -6.4843485e-05 0.00012232169 3.0330542e-05 -342.8531 0 Loop time of 0.761977 on 1 procs for 955 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.852424655 -342.853096629 -342.853096629 Force two-norm initial, final = 0.386227 1.86328e-07 Force max component initial, final = 0.372078 1.51643e-07 Final line search alpha, max atom move = 1 1.51643e-07 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56405 | 0.56405 | 0.56405 | 0.0 | 74.02 Neigh | 0.048752 | 0.048752 | 0.048752 | 0.0 | 6.40 Comm | 0.0416 | 0.0416 | 0.0416 | 0.0 | 5.46 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.04 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.14 Other | | 0.1062 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1079488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079488 -342.88974 -342.88974 -132.47378 56.930552 -4.6144622 -449.73742 -342.88974 0 1079500 -342.891 -342.891 -206.65974 -189.27975 -248.73421 -181.96526 -342.891 0 1079600 -342.89121 -342.89121 2.8636837 7.1974006 -1.2821978 2.6758483 -342.89121 0 1079700 -342.89122 -342.89122 -1.4236256 -1.6105211 -0.6710321 -1.9893236 -342.89122 0 1079800 -342.89122 -342.89122 -0.23480537 -0.2157058 0.24248331 -0.73119364 -342.89122 0 1079900 -342.89122 -342.89122 -0.031277996 0.42485349 -0.52430196 0.0056144837 -342.89122 0 1079990 -342.89122 -342.89122 0.012529271 0.0094823442 -0.012479609 0.040585078 -342.89122 0 Loop time of 0.29349 on 1 procs for 502 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 = -342.889735814 -342.891222537 -342.891222537 Force two-norm initial, final = 0.580325 6.99331e-05 Force max component initial, final = 0.557538 5.03152e-05 Final line search alpha, max atom move = 1 5.03152e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22291 | 0.22291 | 0.22291 | 0.0 | 75.95 Neigh | 0.023119 | 0.023119 | 0.023119 | 0.0 | 7.88 Comm | 0.011882 | 0.011882 | 0.011882 | 0.0 | 4.05 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.04 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.22 Other | | 0.03481 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1079990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079990 -342.94414 -342.94414 -156.6512 112.42548 0.17953984 -582.55862 -342.94414 0 1080000 -342.94602 -342.94602 -18.06342 -52.571508 13.811285 -15.430036 -342.94602 0 1080100 -342.94663 -342.94663 -5.2532976 16.047221 -12.233812 -19.573302 -342.94663 0 1080200 -342.94667 -342.94667 -1.0241949 2.9727852 -2.9921076 -3.0532623 -342.94667 0 1080300 -342.94667 -342.94667 0.44800151 1.0073558 0.16033444 0.17631429 -342.94667 0 1080400 -342.94667 -342.94667 0.030967665 0.058339277 0.024098997 0.010464722 -342.94667 0 1080500 -342.94667 -342.94667 0.028043618 0.037654089 0.0012821753 0.045194591 -342.94667 0 1080571 -342.94667 -342.94667 -0.0096684253 -0.0062436336 -0.0088072755 -0.013954367 -342.94667 0 Loop time of 0.492274 on 1 procs for 581 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.944135571 -342.94667263 -342.94667263 Force two-norm initial, final = 0.758717 2.90935e-05 Force max component initial, final = 0.722077 1.72976e-05 Final line search alpha, max atom move = 1 1.72976e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37601 | 0.37601 | 0.37601 | 0.0 | 76.38 Neigh | 0.032174 | 0.032174 | 0.032174 | 0.0 | 6.54 Comm | 0.024377 | 0.024377 | 0.024377 | 0.0 | 4.95 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.04 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.15 Other | | 0.05876 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 99 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080571 -343.01836 -343.01836 -150.24524 208.50104 13.889173 -673.12595 -343.01836 0 1080600 -343.02147 -343.02147 -10.663836 -17.566105 -23.189738 8.764334 -343.02147 0 1080700 -343.02179 -343.02179 -27.884432 -35.021536 -19.379161 -29.252599 -343.02179 0 1080800 -343.02181 -343.02181 -0.079732732 -0.65487788 -0.083510901 0.49919059 -343.02181 0 1080900 -343.02181 -343.02181 0.023768317 0.026659683 0.01675237 0.027892899 -343.02181 0 1081000 -343.02181 -343.02181 0.0012731147 0.021621988 -0.0079682262 -0.0098344178 -343.02181 0 1081100 -343.02181 -343.02181 6.1515188e-05 8.6011455e-05 -4.6294006e-05 0.00014482812 -343.02181 0 1081198 -343.02181 -343.02181 2.4479641e-06 1.1049915e-06 1.72712e-06 4.5117809e-06 -343.02181 0 Loop time of 0.425895 on 1 procs for 627 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.018357691 -343.021812482 -343.021812482 Force two-norm initial, final = 0.899772 6.31612e-09 Force max component initial, final = 0.834163 5.59193e-09 Final line search alpha, max atom move = 1 5.59193e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29262 | 0.29262 | 0.29262 | 0.0 | 68.71 Neigh | 0.067072 | 0.067072 | 0.067072 | 0.0 | 15.75 Comm | 0.016966 | 0.016966 | 0.016966 | 0.0 | 3.98 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.04 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.17 Other | | 0.04833 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1081198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081198 -343.11344 -343.11344 -117.11842 332.36763 36.325742 -720.04864 -343.11344 0 1081200 -343.11383 -343.11383 -102.14634 -79.545302 -137.31934 -89.574374 -343.11383 0 1081300 -343.11745 -343.11745 0.94656683 13.224256 -12.139321 1.7547658 -343.11745 0 1081400 -343.11751 -343.11751 2.725806 5.4854048 4.125974 -1.4339609 -343.11751 0 1081500 -343.11751 -343.11751 -0.17346362 -0.07563096 -0.099335314 -0.3454246 -343.11751 0 1081600 -343.11751 -343.11751 0.073049477 0.089447724 0.034706784 0.094993923 -343.11751 0 1081700 -343.11751 -343.11751 0.089598979 0.08850165 0.10210104 0.078194251 -343.11751 0 1081800 -343.11751 -343.11751 0.0075002369 0.0058377215 0.0094639428 0.0071990464 -343.11751 0 1081900 -343.11751 -343.11751 -0.0011037937 -0.0014663752 -0.00072903875 -0.001115967 -343.11751 0 1082000 -343.11751 -343.11751 -4.9077394e-08 1.6321148e-07 -3.990832e-07 8.8639532e-08 -343.11751 0 1082100 -343.11751 -343.11751 7.0667057e-10 8.06168e-10 -4.7292772e-10 1.7867714e-09 -343.11751 0 1082128 -343.11751 -343.11751 1.2410323e-09 -8.5089428e-10 2.3087575e-09 2.2652335e-09 -343.11751 0 Loop time of 0.512389 on 1 procs for 930 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 = -343.113435262 -343.117508044 -343.117508044 Force two-norm initial, final = 1.01078 5.09291e-12 Force max component initial, final = 0.892122 2.8602e-12 Final line search alpha, max atom move = 1 2.8602e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38539 | 0.38539 | 0.38539 | 0.0 | 75.22 Neigh | 0.034622 | 0.034622 | 0.034622 | 0.0 | 6.76 Comm | 0.025583 | 0.025583 | 0.025583 | 0.0 | 4.99 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.09 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.19 Other | | 0.06535 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1082128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082128 -343.22833 -343.22833 -59.796972 484.80036 63.953867 -728.14514 -343.22833 0 1082200 -343.23256 -343.23256 -64.417144 -91.665731 -82.010849 -19.574853 -343.23256 0 1082300 -343.2327 -343.2327 2.7906379 -0.94122209 6.2600618 3.0530739 -343.2327 0 1082400 -343.23271 -343.23271 1.2230919 3.6844635 -0.34837065 0.33318286 -343.23271 0 1082500 -343.23271 -343.23271 -0.0071131741 -0.0037460622 0.000572409 -0.018165869 -343.23271 0 1082600 -343.23271 -343.23271 -0.0049009756 -0.0048717838 -0.0062382961 -0.0035928467 -343.23271 0 1082700 -343.23271 -343.23271 -0.00012477654 -0.00041890158 0.00070623185 -0.0006616599 -343.23271 0 1082800 -343.23271 -343.23271 8.4992698e-05 0.00011566083 0.00012047493 1.884233e-05 -343.23271 0 1082900 -343.23271 -343.23271 -1.2680443e-07 -8.4705955e-08 -1.5391713e-07 -1.4179021e-07 -343.23271 0 1082997 -343.23271 -343.23271 -1.1216781e-09 -6.8481578e-11 -3.0206299e-10 -2.9944898e-09 -343.23271 0 Loop time of 0.882675 on 1 procs for 869 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.228329704 -343.232706712 -343.232706712 Force two-norm initial, final = 1.11218 5.15933e-12 Force max component initial, final = 0.901986 3.71066e-12 Final line search alpha, max atom move = 1 3.71066e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66718 | 0.66718 | 0.66718 | 0.0 | 75.59 Neigh | 0.034027 | 0.034027 | 0.034027 | 0.0 | 3.86 Comm | 0.038354 | 0.038354 | 0.038354 | 0.0 | 4.35 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.03 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.12 Other | | 0.1418 | | | 16.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082997 -343.35927 -343.35927 35.637039 692.90522 95.303892 -681.29799 -343.35927 0 1083000 -343.36001 -343.36001 -183.33323 -287.90827 -0.12397975 -261.96745 -343.36001 0 1083100 -343.36334 -343.36334 -4.7585865 -14.298057 -0.53204721 0.55434501 -343.36334 0 1083200 -343.36338 -343.36338 -0.32438113 1.7783562 -0.1626079 -2.5888917 -343.36338 0 1083300 -343.36339 -343.36339 -0.053470107 -0.0055101009 0.034858302 -0.18975852 -343.36339 0 1083400 -343.36339 -343.36339 0.13850841 0.24375491 0.19270958 -0.020939269 -343.36339 0 1083500 -343.36339 -343.36339 0.011709397 0.0081342574 0.003747855 0.023246078 -343.36339 0 1083600 -343.36339 -343.36339 0.00038969507 0.00024562454 0.00072422056 0.00019924012 -343.36339 0 1083700 -343.36339 -343.36339 7.662588e-06 2.9812605e-05 2.4665847e-05 -3.1490688e-05 -343.36339 0 1083800 -343.36339 -343.36339 7.9306488e-08 3.5794715e-07 -7.8679524e-10 -1.1924089e-07 -343.36339 0 1083900 -343.36339 -343.36339 -4.6108368e-10 -4.0059616e-09 1.2832415e-08 -1.0209705e-08 -343.36339 0 1083973 -343.36339 -343.36339 3.7257021e-08 3.0845991e-08 3.6928272e-08 4.3996801e-08 -343.36339 0 Loop time of 1.35186 on 1 procs for 976 steps with 116 atoms 39.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.359269481 -343.363386642 -343.363386642 Force two-norm initial, final = 1.23007 8.10414e-11 Force max component initial, final = 0.858223 5.45211e-11 Final line search alpha, max atom move = 1 5.45211e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98258 | 0.98258 | 0.98258 | 0.0 | 72.68 Neigh | 0.054966 | 0.054966 | 0.054966 | 0.0 | 4.07 Comm | 0.062666 | 0.062666 | 0.062666 | 0.0 | 4.64 Output | 0.001555 | 0.001555 | 0.001555 | 0.0 | 0.12 Modify | 0.012888 | 0.012888 | 0.012888 | 0.0 | 0.95 Other | | 0.2372 | | | 17.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 119 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 : 1083973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083973 -343.49613 -343.49613 100.38095 821.29155 104.99112 -625.13982 -343.49613 0 1084000 -343.49952 -343.49952 35.739098 33.535219 88.148607 -14.466531 -343.49952 0 1084100 -343.4998 -343.4998 -22.170926 9.0985019 -39.418983 -36.192296 -343.4998 0 1084200 -343.49984 -343.49984 0.45871588 -0.74737614 3.0904303 -0.96690654 -343.49984 0 1084300 -343.49984 -343.49984 0.18617942 0.25171256 -0.12421348 0.43103919 -343.49984 0 1084400 -343.49984 -343.49984 -0.01356432 0.0024767681 -0.064723297 0.02155357 -343.49984 0 1084500 -343.49984 -343.49984 -0.027228584 -0.096344381 0.0027074341 0.011951196 -343.49984 0 1084600 -343.49984 -343.49984 -0.011072525 0.00053382045 -0.012904016 -0.020847378 -343.49984 0 1084700 -343.49984 -343.49984 0.016993492 0.020980722 0.028617372 0.0013823806 -343.49984 0 1084800 -343.49984 -343.49984 -2.4600972e-05 1.2316221e-05 3.1248203e-05 -0.00011736734 -343.49984 0 1084900 -343.49984 -343.49984 3.8273998e-07 1.0759489e-06 7.0181969e-07 -6.2954861e-07 -343.49984 0 1084910 -343.49984 -343.49984 -1.5280257e-07 -2.616976e-06 1.4892773e-06 6.6929101e-07 -343.49984 0 Loop time of 0.52149 on 1 procs for 937 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.496128887 -343.499839705 -343.499839705 Force two-norm initial, final = 1.30169 3.83544e-09 Force max component initial, final = 1.01722 3.23882e-09 Final line search alpha, max atom move = 1 3.23882e-09 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3813 | 0.3813 | 0.3813 | 0.0 | 73.12 Neigh | 0.055653 | 0.055653 | 0.055653 | 0.0 | 10.67 Comm | 0.021762 | 0.021762 | 0.021762 | 0.0 | 4.17 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.08 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.18 Other | | 0.06144 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 125 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084910 -343.62339 -343.62339 41.666416 667.30312 87.989627 -630.2935 -343.62339 0 1085000 -343.62715 -343.62715 -0.15752709 2.8096892 7.1316885 -10.413959 -343.62715 0 1085100 -343.62722 -343.62722 -1.3834032 -1.3813162 -1.1917018 -1.5771917 -343.62722 0 1085200 -343.62722 -343.62722 -0.16097186 -0.2683613 0.0065670536 -0.22112134 -343.62722 0 1085300 -343.62722 -343.62722 -0.32937325 -0.32004084 -0.30002565 -0.36805326 -343.62722 0 1085400 -343.62722 -343.62722 0.021478092 0.019871849 0.031141913 0.013420514 -343.62722 0 1085456 -343.62722 -343.62722 -0.0028573661 -0.0069460147 -0.0030437768 0.0014176933 -343.62722 0 Loop time of 0.284796 on 1 procs for 546 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.623392009 -343.627222448 -343.627222448 Force two-norm initial, final = 1.1618 1.03774e-05 Force max component initial, final = 0.826565 8.59772e-06 Final line search alpha, max atom move = 1 8.59772e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2083 | 0.2083 | 0.2083 | 0.0 | 73.14 Neigh | 0.029787 | 0.029787 | 0.029787 | 0.0 | 10.46 Comm | 0.012554 | 0.012554 | 0.012554 | 0.0 | 4.41 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.04 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.18 Other | | 0.03353 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085456 -343.73355 -343.73355 -178.85014 120.24275 89.110283 -745.90344 -343.73355 0 1085500 -343.73869 -343.73869 7.1705285 9.3282598 8.104263 4.0790627 -343.73869 0 1085600 -343.739 -343.739 3.8427149 2.67779 3.045881 5.8044736 -343.739 0 1085700 -343.73902 -343.73902 0.61146629 -0.089835982 0.30614903 1.6180858 -343.73902 0 1085800 -343.73902 -343.73902 -0.036509199 -0.044453743 -0.059598187 -0.0054756677 -343.73902 0 1085868 -343.73902 -343.73902 -0.082548994 -0.11265401 -0.011959032 -0.12303394 -343.73902 0 Loop time of 0.362736 on 1 procs for 412 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.733550731 -343.73902206 -343.73902206 Force two-norm initial, final = 0.977347 0.000211152 Force max component initial, final = 0.923962 0.000152453 Final line search alpha, max atom move = 1 0.000152453 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2382 | 0.2382 | 0.2382 | 0.0 | 65.67 Neigh | 0.042924 | 0.042924 | 0.042924 | 0.0 | 11.83 Comm | 0.0096352 | 0.0096352 | 0.0096352 | 0.0 | 2.66 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.12 Other | | 0.0715 | | | 19.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 99 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085868 -343.83179 -343.83179 -427.13503 -523.18826 120.92606 -879.1429 -343.83179 0 1085900 -343.83874 -343.83874 -204.44252 -156.13314 -185.89056 -271.30385 -343.83874 0 1086000 -343.83933 -343.83933 18.294295 43.374911 1.7948374 9.7131356 -343.83933 0 1086100 -343.83941 -343.83941 -1.1073642 -0.67679139 -2.7102395 0.064938416 -343.83941 0 1086200 -343.83941 -343.83941 -0.53084432 -0.68934619 -0.3165309 -0.58665589 -343.83941 0 1086300 -343.83941 -343.83941 -0.0078167105 0.0168387 -0.097065311 0.05677648 -343.83941 0 1086400 -343.83941 -343.83941 0.14169418 0.12847514 0.10769621 0.18891119 -343.83941 0 1086500 -343.83941 -343.83941 0.068788213 0.056788007 0.079953159 0.069623475 -343.83941 0 1086600 -343.83941 -343.83941 0.023808355 0.0071787133 0.062010083 0.0022362671 -343.83941 0 1086653 -343.83941 -343.83941 -1.6775305e-06 -0.00027758897 -0.00046593543 0.00073849181 -343.83941 0 Loop time of 0.398297 on 1 procs for 785 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 = -343.831787416 -343.839414023 -343.839414023 Force two-norm initial, final = 1.31211 2.32733e-06 Force max component initial, final = 1.08882 9.14671e-07 Final line search alpha, max atom move = 1 9.14671e-07 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30254 | 0.30254 | 0.30254 | 0.0 | 75.96 Neigh | 0.029529 | 0.029529 | 0.029529 | 0.0 | 7.41 Comm | 0.016337 | 0.016337 | 0.016337 | 0.0 | 4.10 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.05 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.18 Other | | 0.04896 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 119 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086653 -343.91843 -343.91843 -524.47395 -862.83926 164.24085 -874.82343 -343.91843 0 1086700 -343.92585 -343.92585 -93.029024 -7.3061052 -129.14205 -142.63892 -343.92585 0 1086800 -343.92618 -343.92618 6.9270837 20.123944 -1.739065 2.3963723 -343.92618 0 1086900 -343.92618 -343.92618 -1.5460012 -2.5717144 -0.59233825 -1.473951 -343.92618 0 1087000 -343.92618 -343.92618 -0.75307136 -1.2998796 -0.24017597 -0.71915849 -343.92618 0 1087100 -343.92618 -343.92618 -0.11954028 -0.14382376 0.00099977022 -0.21579683 -343.92618 0 1087159 -343.92618 -343.92618 -0.05672171 -0.080696404 -0.052133458 -0.037335268 -343.92618 0 Loop time of 0.348756 on 1 procs for 506 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.918430775 -343.926184823 -343.926184823 Force two-norm initial, final = 1.56511 0.00016522 Force max component initial, final = 1.08305 9.99172e-05 Final line search alpha, max atom move = 1 9.99172e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23846 | 0.23846 | 0.23846 | 0.0 | 68.37 Neigh | 0.047957 | 0.047957 | 0.047957 | 0.0 | 13.75 Comm | 0.028425 | 0.028425 | 0.028425 | 0.0 | 8.15 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.15 Other | | 0.03329 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087159 -343.98235 -343.98235 -424.67806 -844.15522 228.93374 -658.81271 -343.98235 0 1087200 -343.98689 -343.98689 -6.1933352 -5.9210213 -7.6817081 -4.9772763 -343.98689 0 1087300 -343.98716 -343.98716 -8.4543649 -10.020295 -2.2311094 -13.11169 -343.98716 0 1087400 -343.98718 -343.98718 -0.85726029 -0.88840629 -0.49533243 -1.1880421 -343.98718 0 1087500 -343.98718 -343.98718 -0.35156323 -0.66391536 -0.88679737 0.49602303 -343.98718 0 1087600 -343.98718 -343.98718 -0.047841054 -0.020815016 -0.07336803 -0.049340117 -343.98718 0 1087700 -343.98718 -343.98718 -0.029681461 -0.027749435 -0.052794692 -0.0085002554 -343.98718 0 1087800 -343.98718 -343.98718 -0.033237233 -0.021942711 -0.088456532 0.010687544 -343.98718 0 1087812 -343.98718 -343.98718 -0.020087337 -0.050114309 0.013246556 -0.023394257 -343.98718 0 Loop time of 0.361062 on 1 procs for 653 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.982353042 -343.987183773 -343.987183773 Force two-norm initial, final = 1.37587 8.91508e-05 Force max component initial, final = 1.04462 6.20351e-05 Final line search alpha, max atom move = 1 6.20351e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25535 | 0.25535 | 0.25535 | 0.0 | 70.72 Neigh | 0.047412 | 0.047412 | 0.047412 | 0.0 | 13.13 Comm | 0.015816 | 0.015816 | 0.015816 | 0.0 | 4.38 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.04 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.20 Other | | 0.04164 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 164 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 : 1087812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087812 -344.0133 -344.0133 -161.96182 -586.1373 331.6764 -231.42456 -344.0133 0 1087900 -344.01497 -344.01497 2.4665764 17.303151 -10.817929 0.91450703 -344.01497 0 1088000 -344.015 -344.015 -0.92541849 2.6456678 0.56418509 -5.9861083 -344.015 0 1088100 -344.01501 -344.01501 -0.49685503 -0.23229918 -1.3472573 0.08899138 -344.01501 0 1088200 -344.01501 -344.01501 0.0081523176 0.078966936 -0.039334867 -0.015175116 -344.01501 0 1088300 -344.01501 -344.01501 0.019174343 0.09054754 -0.013990326 -0.019034185 -344.01501 0 1088400 -344.01501 -344.01501 0.00060035095 0.0026398978 -0.0016901084 0.00085126338 -344.01501 0 1088500 -344.01501 -344.01501 4.0999348e-05 0.00024536566 -2.1067662e-06 -0.00012026085 -344.01501 0 1088600 -344.01501 -344.01501 1.0921907e-06 1.1016857e-06 1.0222255e-06 1.152661e-06 -344.01501 0 1088606 -344.01501 -344.01501 6.1758133e-08 3.723301e-08 2.3155788e-08 1.248856e-07 -344.01501 0 Loop time of 0.423538 on 1 procs for 794 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.013299986 -344.015007579 -344.015007579 Force two-norm initial, final = 0.891298 1.95023e-10 Force max component initial, final = 0.725081 1.54482e-10 Final line search alpha, max atom move = 1 1.54482e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3297 | 0.3297 | 0.3297 | 0.0 | 77.85 Neigh | 0.024167 | 0.024167 | 0.024167 | 0.0 | 5.71 Comm | 0.017096 | 0.017096 | 0.017096 | 0.0 | 4.04 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.05 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.21 Other | | 0.05148 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 1088606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088606 -344.01053 -344.01053 121.20999 -283.73563 436.85002 210.51559 -344.01053 0 1088700 -344.01151 -344.01151 -2.0709134 -4.2816885 0.28031021 -2.2113617 -344.01151 0 1088800 -344.01152 -344.01152 -0.5935243 -1.0656853 0.35539637 -1.070284 -344.01152 0 1088900 -344.01152 -344.01152 -0.29008435 -0.52846899 0.37035666 -0.71214072 -344.01152 0 1089000 -344.01152 -344.01152 -0.07858639 0.54386239 -0.46540836 -0.3142132 -344.01152 0 1089100 -344.01152 -344.01152 -0.11703828 -0.033325883 0.15618384 -0.4739728 -344.01152 0 1089200 -344.01152 -344.01152 -0.018703068 -0.053758213 0.00095267893 -0.0033036706 -344.01152 0 1089300 -344.01152 -344.01152 -0.0064872222 0.0066851171 -0.019837655 -0.0063091282 -344.01152 0 1089400 -344.01152 -344.01152 -0.0053310205 -0.0074277384 -0.0042238998 -0.0043414234 -344.01152 0 1089500 -344.01152 -344.01152 -2.0509347e-05 -2.3092851e-05 -2.5259919e-05 -1.3175271e-05 -344.01152 0 1089600 -344.01152 -344.01152 -3.2893222e-06 -2.0418133e-06 -4.5730364e-06 -3.253117e-06 -344.01152 0 1089700 -344.01152 -344.01152 -1.0550409e-08 3.5477302e-09 -1.7039725e-08 -1.8159231e-08 -344.01152 0 1089752 -344.01152 -344.01152 6.5316874e-09 -6.135432e-09 4.351723e-09 2.1378771e-08 -344.01152 0 Loop time of 0.578995 on 1 procs for 1146 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 = -344.010529179 -344.011518781 -344.011518781 Force two-norm initial, final = 0.703699 3.06396e-11 Force max component initial, final = 0.540339 2.64434e-11 Final line search alpha, max atom move = 1 2.64434e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45932 | 0.45932 | 0.45932 | 0.0 | 79.33 Neigh | 0.020082 | 0.020082 | 0.020082 | 0.0 | 3.47 Comm | 0.023344 | 0.023344 | 0.023344 | 0.0 | 4.03 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.07 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.20 Other | | 0.07472 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1089752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089752 -343.98166 -343.98166 287.42108 -98.400851 500.7441 459.91999 -343.98166 0 1089800 -343.98362 -343.98362 13.697294 21.073616 -3.7672614 23.785529 -343.98362 0 1089900 -343.9837 -343.9837 -0.90660615 -4.6191172 0.42246418 1.4768346 -343.9837 0 1090000 -343.9837 -343.9837 0.13870382 -0.29795625 0.70953341 0.0045342953 -343.9837 0 1090100 -343.9837 -343.9837 -0.55806586 -0.68142627 -0.71027653 -0.28249479 -343.9837 0 1090200 -343.9837 -343.9837 0.0033246681 0.0022483463 0.0038550314 0.0038706265 -343.9837 0 1090300 -343.9837 -343.9837 -0.0024674556 -0.0022884458 -0.0041203052 -0.00099361593 -343.9837 0 1090400 -343.9837 -343.9837 3.667763e-05 1.4544363e-05 4.4368176e-05 5.1120352e-05 -343.9837 0 1090461 -343.9837 -343.9837 1.0030145e-06 1.5054295e-05 9.1361818e-06 -2.1181434e-05 -343.9837 0 Loop time of 0.387185 on 1 procs for 709 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.981660297 -343.983698501 -343.983698501 Force two-norm initial, final = 0.867267 3.59951e-08 Force max component initial, final = 0.61943 2.62031e-08 Final line search alpha, max atom move = 1 2.62031e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29649 | 0.29649 | 0.29649 | 0.0 | 76.58 Neigh | 0.024944 | 0.024944 | 0.024944 | 0.0 | 6.44 Comm | 0.016509 | 0.016509 | 0.016509 | 0.0 | 4.26 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.06 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.18 Other | | 0.04832 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1090461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090461 -343.93503 -343.93503 352.03021 -33.818472 533.74872 556.16039 -343.93503 0 1090500 -343.93755 -343.93755 -6.2181241 -19.909127 -16.574253 17.829007 -343.93755 0 1090600 -343.93768 -343.93768 3.2981281 2.4001814 4.2555267 3.2386762 -343.93768 0 1090700 -343.93769 -343.93769 0.42992794 0.082263894 0.19955847 1.0079615 -343.93769 0 1090800 -343.93769 -343.93769 0.17350493 0.39989791 0.0033797994 0.11723707 -343.93769 0 1090900 -343.93769 -343.93769 0.24364529 0.58482842 -0.20494465 0.3510521 -343.93769 0 1091000 -343.93769 -343.93769 0.044070857 -0.037977088 0.10514899 0.06504067 -343.93769 0 1091100 -343.93769 -343.93769 0.15662197 0.058201322 0.3594446 0.052219969 -343.93769 0 1091200 -343.93769 -343.93769 0.0015757047 0.0010566711 0.0033336243 0.00033681868 -343.93769 0 1091300 -343.93769 -343.93769 0.0027335485 0.0060033449 0.0049254985 -0.0027281979 -343.93769 0 1091400 -343.93769 -343.93769 0.00041986441 -0.00046264509 0.001103847 0.00061839134 -343.93769 0 1091500 -343.93769 -343.93769 1.3487796e-05 -0.00012369506 6.7074625e-05 9.7083821e-05 -343.93769 0 1091600 -343.93769 -343.93769 3.0958529e-09 -5.4371418e-09 2.2229975e-08 -7.5052749e-09 -343.93769 0 1091700 -343.93769 -343.93769 -4.6922443e-09 9.0123906e-09 -2.623563e-09 -2.0465561e-08 -343.93769 0 1091769 -343.93769 -343.93769 -7.3579922e-09 -1.1329214e-08 -7.903545e-09 -2.8412177e-09 -343.93769 0 Loop time of 0.644236 on 1 procs for 1308 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 = -343.935026477 -343.937686815 -343.937686815 Force two-norm initial, final = 0.975455 1.76409e-11 Force max component initial, final = 0.688136 1.40255e-11 Final line search alpha, max atom move = 1 1.40255e-11 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50286 | 0.50286 | 0.50286 | 0.0 | 78.06 Neigh | 0.029459 | 0.029459 | 0.029459 | 0.0 | 4.57 Comm | 0.026399 | 0.026399 | 0.026399 | 0.0 | 4.10 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.05 Modify | 0.0012217 | 0.0012217 | 0.0012217 | 0.0 | 0.19 Other | | 0.08398 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091769 -343.87652 -343.87652 335.32256 -68.573942 514.48997 560.05166 -343.87652 0 1091800 -343.879 -343.879 -2.3526539 -5.1745474 54.827411 -56.710826 -343.879 0 1091900 -343.87914 -343.87914 -2.5134274 -1.7731234 -3.1289107 -2.6382479 -343.87914 0 1092000 -343.87914 -343.87914 0.041255601 0.77100669 -1.2817694 0.63452946 -343.87914 0 1092100 -343.87914 -343.87914 0.0087866962 0.17438085 -0.27087836 0.12285761 -343.87914 0 1092200 -343.87914 -343.87914 -0.0061995836 -0.0036386655 -0.0073753361 -0.0075847491 -343.87914 0 1092230 -343.87914 -343.87914 0.00089434233 0.00067122731 0.024410503 -0.022398704 -343.87914 0 Loop time of 0.306487 on 1 procs for 461 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.876520788 -343.879142551 -343.879142551 Force two-norm initial, final = 0.965245 4.11265e-05 Force max component initial, final = 0.693142 3.02094e-05 Final line search alpha, max atom move = 1 3.02094e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22427 | 0.22427 | 0.22427 | 0.0 | 73.18 Neigh | 0.030224 | 0.030224 | 0.030224 | 0.0 | 9.86 Comm | 0.012216 | 0.012216 | 0.012216 | 0.0 | 3.99 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.05 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.16 Other | | 0.03913 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092230 -343.81388 -343.81388 262.33387 -145.06862 442.36973 489.7005 -343.81388 0 1092300 -343.81591 -343.81591 -0.17390453 1.0167939 -2.1801956 0.64168814 -343.81591 0 1092400 -343.81594 -343.81594 -1.6146888 -0.76758986 -0.17927806 -3.8971984 -343.81594 0 1092500 -343.81595 -343.81595 0.55787454 1.2339552 0.0892576 0.35041085 -343.81595 0 1092600 -343.81595 -343.81595 0.078789081 0.047166109 0.088037696 0.10116344 -343.81595 0 1092700 -343.81595 -343.81595 -0.054510574 0.0053890885 -0.028190303 -0.14073051 -343.81595 0 1092800 -343.81595 -343.81595 -0.014713157 -0.010522437 -0.0068796813 -0.026737352 -343.81595 0 1092900 -343.81595 -343.81595 -0.00056804312 -0.00066979823 -0.001482465 0.00044813381 -343.81595 0 1093000 -343.81595 -343.81595 -4.9985052e-06 -4.3478997e-06 -5.5366344e-06 -5.1109815e-06 -343.81595 0 1093100 -343.81595 -343.81595 1.283459e-09 -1.1068362e-09 7.3568353e-09 -2.3996222e-09 -343.81595 0 1093200 -343.81595 -343.81595 -3.8114735e-09 9.6829164e-09 -5.1114609e-09 -1.6005876e-08 -343.81595 0 1093300 -343.81595 -343.81595 6.3081237e-11 -6.797914e-10 1.5358658e-09 -6.6683071e-10 -343.81595 0 1093310 -343.81595 -343.81595 -7.187229e-10 -7.1622727e-10 -6.5684489e-10 -7.8309656e-10 -343.81595 0 Loop time of 0.548869 on 1 procs for 1080 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 = -343.813881167 -343.815946983 -343.815946983 Force two-norm initial, final = 0.853501 1.75567e-12 Force max component initial, final = 0.606239 9.69484e-13 Final line search alpha, max atom move = 1 9.69484e-13 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42157 | 0.42157 | 0.42157 | 0.0 | 76.81 Neigh | 0.028445 | 0.028445 | 0.028445 | 0.0 | 5.18 Comm | 0.023944 | 0.023944 | 0.023944 | 0.0 | 4.36 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.05 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.19 Other | | 0.07356 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093310 -343.75716 -343.75716 172.36282 -210.42377 342.96149 384.55076 -343.75716 0 1093400 -343.75844 -343.75844 11.374204 15.612412 4.111301 14.398899 -343.75844 0 1093500 -343.75846 -343.75846 -0.38218609 -0.39167885 -0.50004889 -0.25483053 -343.75846 0 1093600 -343.75846 -343.75846 0.016403631 -0.14042934 0.083779947 0.10586028 -343.75846 0 1093700 -343.75846 -343.75846 -0.0030553105 0.014247624 -0.0067214224 -0.016692134 -343.75846 0 1093800 -343.75846 -343.75846 -0.0006805211 -0.00038829905 -0.0009448178 -0.00070844644 -343.75846 0 1093900 -343.75846 -343.75846 -4.8543675e-07 1.847491e-07 2.6813421e-06 -4.3224015e-06 -343.75846 0 1094000 -343.75846 -343.75846 -6.093505e-08 -8.8023959e-08 -1.3467473e-08 -8.1313719e-08 -343.75846 0 1094068 -343.75846 -343.75846 -7.2144268e-09 -4.297091e-09 -6.7957483e-09 -1.0550441e-08 -343.75846 0 Loop time of 0.438042 on 1 procs for 758 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.757158975 -343.758459376 -343.758459376 Force two-norm initial, final = 0.701336 1.65853e-11 Force max component initial, final = 0.476177 1.30641e-11 Final line search alpha, max atom move = 1 1.30641e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33768 | 0.33768 | 0.33768 | 0.0 | 77.09 Neigh | 0.033487 | 0.033487 | 0.033487 | 0.0 | 7.64 Comm | 0.01544 | 0.01544 | 0.01544 | 0.0 | 3.52 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.04 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.17 Other | | 0.05052 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1094068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094068 -343.71423 -343.71423 101.24565 -205.94946 230.1791 279.50731 -343.71423 0 1094100 -343.71484 -343.71484 -4.3831696 -1.2946968 -1.6142996 -10.240512 -343.71484 0 1094200 -343.71489 -343.71489 4.665327 2.5953484 7.4369992 3.9636333 -343.71489 0 1094300 -343.71489 -343.71489 0.21890862 0.094049968 0.95775313 -0.39507724 -343.71489 0 1094400 -343.71489 -343.71489 -0.018157893 0.029307945 -0.032079077 -0.051702546 -343.71489 0 1094500 -343.71489 -343.71489 0.063130171 0.093464654 0.016120498 0.079805361 -343.71489 0 1094600 -343.71489 -343.71489 0.0068440881 -0.0092596446 0.011381272 0.018410637 -343.71489 0 1094685 -343.71489 -343.71489 -0.00012406087 -0.00015814218 -6.1169336e-05 -0.0001528711 -343.71489 0 Loop time of 0.306277 on 1 procs for 617 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 = -343.71422769 -343.714893999 -343.714893999 Force two-norm initial, final = 0.523743 4.70516e-07 Force max component initial, final = 0.346162 1.95922e-07 Final line search alpha, max atom move = 1 1.95922e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23075 | 0.23075 | 0.23075 | 0.0 | 75.34 Neigh | 0.019948 | 0.019948 | 0.019948 | 0.0 | 6.51 Comm | 0.013609 | 0.013609 | 0.013609 | 0.0 | 4.44 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.05 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.20 Other | | 0.0412 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094685 -343.68782 -343.68782 46.99495 -150.3591 110.17561 181.16834 -343.68782 0 1094700 -343.68803 -343.68803 -12.918119 -42.646814 6.4924075 -2.5999504 -343.68803 0 1094800 -343.68806 -343.68806 -2.5338717 -1.4645429 -3.9594394 -2.1776328 -343.68806 0 1094900 -343.68806 -343.68806 -0.078567496 -0.1197261 -0.088118865 -0.02785752 -343.68806 0 1095000 -343.68806 -343.68806 0.10050332 0.12505966 0.11984882 0.056601475 -343.68806 0 1095100 -343.68806 -343.68806 0.12087203 0.089483419 0.16602746 0.10710522 -343.68806 0 1095200 -343.68806 -343.68806 -0.013158359 -0.024221611 -0.0042243703 -0.011029096 -343.68806 0 1095300 -343.68806 -343.68806 -0.00010379791 -0.00032433037 -4.5315985e-05 5.8252621e-05 -343.68806 0 1095400 -343.68806 -343.68806 -6.5863446e-06 -2.0127522e-05 -1.5075048e-05 1.5443535e-05 -343.68806 0 1095444 -343.68806 -343.68806 -5.256927e-09 -2.2057148e-07 -5.9690996e-08 2.644917e-07 -343.68806 0 Loop time of 0.478233 on 1 procs for 759 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.687819156 -343.688064945 -343.688064945 Force two-norm initial, final = 0.326367 1.4641e-09 Force max component initial, final = 0.224394 3.27577e-10 Final line search alpha, max atom move = 1 3.27577e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39621 | 0.39621 | 0.39621 | 0.0 | 82.85 Neigh | 0.011164 | 0.011164 | 0.011164 | 0.0 | 2.33 Comm | 0.015201 | 0.015201 | 0.015201 | 0.0 | 3.18 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.07 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.17 Other | | 0.05451 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1095444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095444 -343.67722 -343.67722 23.320742 -65.109043 29.618257 105.45301 -343.67722 0 1095500 -343.67728 -343.67728 -0.97027313 -2.1812917 -2.5506372 1.8211096 -343.67728 0 1095600 -343.67728 -343.67728 0.16728559 0.9606738 0.8180512 -1.2768682 -343.67728 0 1095700 -343.67728 -343.67728 -0.027802507 -0.0086890478 -0.11195521 0.03723674 -343.67728 0 1095800 -343.67728 -343.67728 0.10876689 0.064403313 0.21561607 0.046281286 -343.67728 0 1095900 -343.67728 -343.67728 0.0011850328 0.0099138323 -0.0095051358 0.0031464018 -343.67728 0 1096000 -343.67728 -343.67728 -3.5001486e-06 8.5123255e-05 -9.7284036e-05 1.6603357e-06 -343.67728 0 1096100 -343.67728 -343.67728 -2.8694951e-07 2.7882643e-08 -4.7065099e-07 -4.1808017e-07 -343.67728 0 1096200 -343.67728 -343.67728 -9.7636548e-09 -5.4384055e-09 -3.6600464e-08 1.2747905e-08 -343.67728 0 1096300 -343.67728 -343.67728 6.4840616e-09 4.6742393e-09 8.5360801e-09 6.2418652e-09 -343.67728 0 1096400 -343.67728 -343.67728 -3.3732373e-09 -3.2326419e-09 -3.0545501e-09 -3.83252e-09 -343.67728 0 1096408 -343.67728 -343.67728 2.9082161e-10 6.6606828e-10 2.1498538e-09 -1.9434573e-09 -343.67728 0 Loop time of 0.4061 on 1 procs for 964 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 = -343.677217333 -343.677281276 -343.677281276 Force two-norm initial, final = 0.159895 4.01064e-12 Force max component initial, final = 0.130619 2.66292e-12 Final line search alpha, max atom move = 1 2.66292e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32245 | 0.32245 | 0.32245 | 0.0 | 79.40 Neigh | 0.0059502 | 0.0059502 | 0.0059502 | 0.0 | 1.47 Comm | 0.017782 | 0.017782 | 0.017782 | 0.0 | 4.38 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.07 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.22 Other | | 0.05872 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1096408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096408 -343.68197 -343.68197 22.987605 35.59383 -12.621246 45.99023 -343.68197 0 1096500 -343.68199 -343.68199 -1.6078042 -1.5945767 -1.7915559 -1.43728 -343.68199 0 1096600 -343.68199 -343.68199 0.011354127 -0.05386165 -0.00035846846 0.088282498 -343.68199 0 1096700 -343.68199 -343.68199 0.018092932 0.013497325 0.025959128 0.014822343 -343.68199 0 1096800 -343.68199 -343.68199 -0.00032279038 0.0041201973 -0.012859072 0.0077705031 -343.68199 0 1096900 -343.68199 -343.68199 -0.00019020454 -0.00024347838 -0.00020555608 -0.00012157916 -343.68199 0 1097000 -343.68199 -343.68199 -2.4048701e-08 -2.9410398e-09 -9.2626094e-08 2.342103e-08 -343.68199 0 1097100 -343.68199 -343.68199 -3.8691272e-09 2.9915299e-09 -1.7865643e-09 -1.2812347e-08 -343.68199 0 1097200 -343.68199 -343.68199 -8.1475736e-09 -7.1094628e-09 -8.9168565e-09 -8.4164015e-09 -343.68199 0 1097222 -343.68199 -343.68199 -9.1837374e-11 -1.6290674e-09 1.2295647e-09 1.2399056e-10 -343.68199 0 Loop time of 0.327771 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 = -343.681974543 -343.681987634 -343.681987634 Force two-norm initial, final = 0.07456 3.78677e-12 Force max component initial, final = 0.0569666 2.01784e-12 Final line search alpha, max atom move = 1 2.01784e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26578 | 0.26578 | 0.26578 | 0.0 | 81.09 Neigh | 0.0028417 | 0.0028417 | 0.0028417 | 0.0 | 0.87 Comm | 0.013429 | 0.013429 | 0.013429 | 0.0 | 4.10 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.05 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.21 Other | | 0.04485 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 13 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 : 1097222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097222 -343.70233 -343.70233 15.157432 130.45245 -64.812547 -20.167611 -343.70233 0 1097300 -343.7024 -343.7024 -0.21012275 0.32944325 0.66134601 -1.6211575 -343.7024 0 1097400 -343.7024 -343.7024 -0.054374535 0.0049056698 -0.18362677 0.015597496 -343.7024 0 1097500 -343.7024 -343.7024 0.036840027 0.029052705 -0.037681195 0.11914857 -343.7024 0 1097594 -343.7024 -343.7024 -0.0051315903 -0.0056595613 0.0063353145 -0.016070524 -343.7024 0 Loop time of 0.15163 on 1 procs for 372 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.702328188 -343.702399721 -343.702399721 Force two-norm initial, final = 0.184897 2.38584e-05 Force max component initial, final = 0.16159 1.99068e-05 Final line search alpha, max atom move = 1 1.99068e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12066 | 0.12066 | 0.12066 | 0.0 | 79.57 Neigh | 0.004683 | 0.004683 | 0.004683 | 0.0 | 3.09 Comm | 0.0063105 | 0.0063105 | 0.0063105 | 0.0 | 4.16 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.06 Modify | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.19 Other | | 0.01961 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1097594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097594 -343.73881 -343.73881 -35.987061 187.4044 -175.00695 -120.35863 -343.73881 0 1097600 -343.73893 -343.73893 107.58837 238.50237 -54.406826 138.66957 -343.73893 0 1097700 -343.7391 -343.7391 -0.35140657 -1.0565102 -0.48924446 0.4915349 -343.7391 0 1097800 -343.73911 -343.73911 -0.35777129 -0.90405445 -0.29466 0.1254006 -343.73911 0 1097900 -343.73911 -343.73911 -0.18567361 -0.062907421 -0.22639329 -0.26772013 -343.73911 0 1098000 -343.73911 -343.73911 0.017334205 -0.0054053522 -0.0013876326 0.058795601 -343.73911 0 1098100 -343.73911 -343.73911 0.0026229591 0.045076343 -0.0132138 -0.023993665 -343.73911 0 1098200 -343.73911 -343.73911 0.018856822 0.02986089 0.0054011218 0.021308453 -343.73911 0 1098300 -343.73911 -343.73911 0.0086020767 0.0085506273 0.0080509665 0.0092046365 -343.73911 0 1098400 -343.73911 -343.73911 4.1314108e-07 2.5155504e-05 -2.1521224e-05 -2.3948561e-06 -343.73911 0 1098500 -343.73911 -343.73911 -7.7903388e-08 -1.0260339e-07 -4.8047991e-08 -8.3058779e-08 -343.73911 0 1098600 -343.73911 -343.73911 -1.4193414e-09 -4.0724741e-09 3.8507141e-10 -5.706214e-10 -343.73911 0 1098700 -343.73911 -343.73911 5.1987501e-10 2.3295214e-09 2.321935e-09 -3.0918313e-09 -343.73911 0 1098704 -343.73911 -343.73911 -2.5390323e-11 6.0396985e-10 2.4207434e-10 -9.2221516e-10 -343.73911 0 Loop time of 0.448438 on 1 procs for 1110 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.738806154 -343.739105655 -343.739105655 Force two-norm initial, final = 0.356695 1.74763e-12 Force max component initial, final = 0.232137 1.14235e-12 Final line search alpha, max atom move = 1 1.14235e-12 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36297 | 0.36297 | 0.36297 | 0.0 | 80.94 Neigh | 0.0067358 | 0.0067358 | 0.0067358 | 0.0 | 1.50 Comm | 0.018555 | 0.018555 | 0.018555 | 0.0 | 4.14 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.06 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.21 Other | | 0.05898 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1098704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098704 -343.78972 -343.78972 -119.07728 186.40238 -301.7698 -241.86441 -343.78972 0 1098800 -343.79051 -343.79051 -1.3372937 -2.5452864 4.5987435 -6.0653382 -343.79051 0 1098900 -343.79052 -343.79052 -0.32071703 -0.7793577 -0.40607738 0.223284 -343.79052 0 1099000 -343.79052 -343.79052 -0.38232473 -0.035234666 -0.85394136 -0.25779817 -343.79052 0 1099100 -343.79052 -343.79052 0.51145073 0.39394868 0.52254264 0.61786087 -343.79052 0 1099200 -343.79052 -343.79052 -0.05132763 -0.10377015 -0.17187111 0.12165837 -343.79052 0 1099300 -343.79052 -343.79052 -0.062435082 -0.054387161 -0.2546156 0.12169751 -343.79052 0 1099400 -343.79052 -343.79052 -0.0046660976 -0.018130165 -0.0048440333 0.0089759057 -343.79052 0 1099412 -343.79052 -343.79052 -0.0018168698 0.0095113403 -0.0061483517 -0.008813598 -343.79052 0 Loop time of 0.309924 on 1 procs for 708 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 = -343.789720377 -343.790519189 -343.790519189 Force two-norm initial, final = 0.542277 2.90609e-05 Force max component initial, final = 0.373785 1.17768e-05 Final line search alpha, max atom move = 1 1.17768e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2422 | 0.2422 | 0.2422 | 0.0 | 78.15 Neigh | 0.014172 | 0.014172 | 0.014172 | 0.0 | 4.57 Comm | 0.013379 | 0.013379 | 0.013379 | 0.0 | 4.32 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.08 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.21 Other | | 0.03926 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1099412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099412 -343.84835 -343.84835 -225.29585 113.72286 -421.72202 -367.88839 -343.84835 0 1099500 -343.84981 -343.84981 2.2858021 3.248465 -1.9799708 5.5889121 -343.84981 0 1099600 -343.84982 -343.84982 0.21445112 0.28246462 0.75212805 -0.39123931 -343.84982 0 1099700 -343.84982 -343.84982 -0.00049418169 -0.022781766 -0.0055450018 0.026844223 -343.84982 0 1099800 -343.84982 -343.84982 0.00017552506 -0.0015183745 0.0012706057 0.00077434402 -343.84982 0 1099839 -343.84982 -343.84982 -0.00022058214 -0.0003620679 -0.00044463321 0.0001449547 -343.84982 0 Loop time of 0.319849 on 1 procs for 427 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.848353651 -343.849817086 -343.849817086 Force two-norm initial, final = 0.722393 8.26144e-07 Force max component initial, final = 0.522304 5.50768e-07 Final line search alpha, max atom move = 1 5.50768e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24255 | 0.24255 | 0.24255 | 0.0 | 75.83 Neigh | 0.022537 | 0.022537 | 0.022537 | 0.0 | 7.05 Comm | 0.010618 | 0.010618 | 0.010618 | 0.0 | 3.32 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.04 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.14 Other | | 0.04357 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1099839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099839 -343.90467 -343.90467 -294.07095 43.787583 -484.9207 -441.07974 -343.90467 0 1099900 -343.90656 -343.90656 8.5328085 20.888455 -15.479188 20.189158 -343.90656 0 1100000 -343.90659 -343.90659 -0.64833967 0.062038136 1.3433362 -3.3503933 -343.90659 0 1100100 -343.90659 -343.90659 -0.55705703 -0.70892932 -0.98517748 0.022935713 -343.90659 0 1100182 -343.90659 -343.90659 0.040370659 0.05236516 0.030905247 0.03784157 -343.90659 0 Loop time of 0.173721 on 1 procs for 343 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 = -343.904666875 -343.906586877 -343.906586877 Force two-norm initial, final = 0.830991 8.98105e-05 Force max component initial, final = 0.600464 6.48118e-05 Final line search alpha, max atom move = 1 6.48118e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12758 | 0.12758 | 0.12758 | 0.0 | 73.44 Neigh | 0.015397 | 0.015397 | 0.015397 | 0.0 | 8.86 Comm | 0.0082614 | 0.0082614 | 0.0082614 | 0.0 | 4.76 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.05 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.19 Other | | 0.02206 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1100182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100182 -343.9504 -343.9504 -312.53851 15.10153 -497.33633 -455.38073 -343.9504 0 1100200 -343.95227 -343.95227 -5.611674 0.94652348 1.7433195 -19.524865 -343.95227 0 1100300 -343.95239 -343.95239 -8.3511528 -2.5426189 -13.061131 -9.4497089 -343.95239 0 1100400 -343.9524 -343.9524 -0.059143235 -0.14924953 0.05445776 -0.082637935 -343.9524 0 1100500 -343.9524 -343.9524 -0.10086496 -0.15324678 0.055531641 -0.20487975 -343.9524 0 1100600 -343.9524 -343.9524 -0.15087448 -0.46001768 0.16169622 -0.15430199 -343.9524 0 1100700 -343.9524 -343.9524 -0.027484336 -0.025965647 -0.037268879 -0.019218481 -343.9524 0 1100800 -343.9524 -343.9524 -0.0032131196 -0.00071369377 0.0020907175 -0.011016383 -343.9524 0 1100900 -343.9524 -343.9524 0.022577193 0.022797648 0.021831283 0.023102648 -343.9524 0 1101000 -343.9524 -343.9524 3.3696674e-05 -4.2849507e-06 -2.2104015e-05 0.00012747899 -343.9524 0 1101100 -343.9524 -343.9524 3.0173019e-07 4.9220112e-07 4.6272171e-07 -4.9732274e-08 -343.9524 0 1101163 -343.9524 -343.9524 6.0490025e-09 2.9602213e-08 1.0961175e-08 -2.2416381e-08 -343.9524 0 Loop time of 0.440284 on 1 procs for 981 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.950401015 -343.952399184 -343.952399184 Force two-norm initial, final = 0.852429 5.82186e-11 Force max component initial, final = 0.615696 3.66297e-11 Final line search alpha, max atom move = 1 3.66297e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33551 | 0.33551 | 0.33551 | 0.0 | 76.20 Neigh | 0.021375 | 0.021375 | 0.021375 | 0.0 | 4.85 Comm | 0.0176 | 0.0176 | 0.0176 | 0.0 | 4.00 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.08 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.19 Other | | 0.06462 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1101163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101163 -343.98035 -343.98035 -272.87163 54.483177 -467.35764 -405.74044 -343.98035 0 1101200 -343.98191 -343.98191 -6.8315648 5.4310433 -15.437317 -10.488421 -343.98191 0 1101300 -343.98196 -343.98196 -6.9998162 0.1456889 1.2074505 -22.352588 -343.98196 0 1101400 -343.98197 -343.98197 0.072723396 0.15645457 0.20917964 -0.14746402 -343.98197 0 1101500 -343.98197 -343.98197 0.25167755 0.46985429 0.2226997 0.062478666 -343.98197 0 1101600 -343.98197 -343.98197 -0.00032649754 -2.0399532e-05 -0.00025432436 -0.00070476874 -343.98197 0 1101700 -343.98197 -343.98197 -3.8578345e-05 -4.5873874e-05 -3.3354891e-05 -3.6506268e-05 -343.98197 0 1101800 -343.98197 -343.98197 -1.0393142e-06 2.0100276e-06 -5.9418753e-06 8.1390511e-07 -343.98197 0 1101836 -343.98197 -343.98197 -8.9189393e-06 -6.9374636e-06 -8.8939448e-06 -1.092541e-05 -343.98197 0 Loop time of 0.317091 on 1 procs for 673 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.980348287 -343.981965087 -343.981965087 Force two-norm initial, final = 0.78351 1.94598e-08 Force max component initial, final = 0.578443 1.35207e-08 Final line search alpha, max atom move = 1 1.35207e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24325 | 0.24325 | 0.24325 | 0.0 | 76.71 Neigh | 0.019459 | 0.019459 | 0.019459 | 0.0 | 6.14 Comm | 0.013729 | 0.013729 | 0.013729 | 0.0 | 4.33 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.07 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.19 Other | | 0.03984 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1101836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101836 -343.98998 -343.98998 -169.59328 191.61343 -418.64243 -281.75085 -343.98998 0 1101900 -343.99089 -343.99089 -1.139961 -5.1260404 0.73255513 0.97360217 -343.99089 0 1102000 -343.99091 -343.99091 -0.53879823 0.22141102 0.087393784 -1.9251995 -343.99091 0 1102100 -343.99091 -343.99091 -0.12575619 0.37482137 -0.29083346 -0.46125648 -343.99091 0 1102200 -343.99091 -343.99091 0.81526551 0.58471325 1.4082264 0.45285689 -343.99091 0 1102300 -343.99091 -343.99091 -0.00053188027 0.042161319 -0.034664007 -0.0090929525 -343.99091 0 1102400 -343.99091 -343.99091 0.0003012303 0.00040592881 0.00064620052 -0.00014843842 -343.99091 0 1102500 -343.99091 -343.99091 -4.7077336e-06 2.2856439e-05 2.2801906e-05 -5.9781546e-05 -343.99091 0 1102600 -343.99091 -343.99091 1.6326484e-07 2.500041e-06 -1.4918692e-06 -5.1837726e-07 -343.99091 0 1102700 -343.99091 -343.99091 -7.7407639e-09 -2.2791701e-08 1.1755538e-08 -1.2186129e-08 -343.99091 0 Loop time of 0.434123 on 1 procs for 864 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.989979965 -343.990911996 -343.990911996 Force two-norm initial, final = 0.676328 3.52924e-11 Force max component initial, final = 0.518039 2.81889e-11 Final line search alpha, max atom move = 1 2.81889e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33772 | 0.33772 | 0.33772 | 0.0 | 77.79 Neigh | 0.016121 | 0.016121 | 0.016121 | 0.0 | 3.71 Comm | 0.017819 | 0.017819 | 0.017819 | 0.0 | 4.10 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.07 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.20 Other | | 0.06131 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1102700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102700 -343.97355 -343.97355 58.865609 478.5037 -341.70282 39.795943 -343.97355 0 1102800 -343.9744 -343.9744 -1.9346187 -9.7575968 2.128536 1.8252045 -343.9744 0 1102900 -343.97442 -343.97442 -3.0487343 -0.80255993 -5.0741502 -3.2694927 -343.97442 0 1103000 -343.97442 -343.97442 -0.10345775 0.15598038 -0.439531 -0.026822634 -343.97442 0 1103100 -343.97442 -343.97442 0.037611935 0.013362421 0.025948999 0.073524385 -343.97442 0 1103200 -343.97442 -343.97442 -0.012091929 0.015990052 -0.010224567 -0.042041273 -343.97442 0 1103300 -343.97442 -343.97442 0.0049691907 -0.0051309554 -0.0033964087 0.023434936 -343.97442 0 1103400 -343.97442 -343.97442 0.020454397 0.016488475 0.010196297 0.034678419 -343.97442 0 1103500 -343.97442 -343.97442 0.002882235 0.0033298759 0.004964459 0.00035236995 -343.97442 0 1103579 -343.97442 -343.97442 -6.5226582e-06 -5.1696159e-06 -1.328802e-06 -1.3069557e-05 -343.97442 0 Loop time of 0.38727 on 1 procs for 879 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.973550839 -343.974421417 -343.974421417 Force two-norm initial, final = 0.735523 2.56574e-08 Force max component initial, final = 0.592035 1.61715e-08 Final line search alpha, max atom move = 1 1.61715e-08 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30578 | 0.30578 | 0.30578 | 0.0 | 78.96 Neigh | 0.015097 | 0.015097 | 0.015097 | 0.0 | 3.90 Comm | 0.016179 | 0.016179 | 0.016179 | 0.0 | 4.18 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.05 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.21 Other | | 0.0492 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1103579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103579 -343.92582 -343.92582 337.04309 784.34381 -254.22027 481.00574 -343.92582 0 1103600 -343.9287 -343.9287 -15.56337 -25.672773 -30.502217 9.4848797 -343.9287 0 1103700 -343.92889 -343.92889 -8.8856313 -18.045871 -1.7596221 -6.8514005 -343.92889 0 1103800 -343.9289 -343.9289 -0.097889215 2.2078893 -3.1262597 0.62470274 -343.9289 0 1103900 -343.9289 -343.9289 3.5100448 1.0402099 2.1424827 7.3474416 -343.9289 0 1104000 -343.9289 -343.9289 0.014340807 -0.044249637 -0.071672576 0.15894463 -343.9289 0 1104100 -343.9289 -343.9289 0.051502681 -0.00045829425 -0.0020844168 0.15705076 -343.9289 0 1104200 -343.9289 -343.9289 -0.048700148 -0.058870661 -0.074418315 -0.012811469 -343.9289 0 1104300 -343.9289 -343.9289 0.0030406047 -0.0043158988 -0.0074689186 0.020906632 -343.9289 0 1104318 -343.9289 -343.9289 0.0017223871 0.0035172855 0.0046471075 -0.0029972315 -343.9289 0 Loop time of 0.36535 on 1 procs for 739 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.925818603 -343.92890172 -343.92890172 Force two-norm initial, final = 1.19982 1.46683e-05 Force max component initial, final = 0.970478 5.75432e-06 Final line search alpha, max atom move = 1 5.75432e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27918 | 0.27918 | 0.27918 | 0.0 | 76.41 Neigh | 0.029345 | 0.029345 | 0.029345 | 0.0 | 8.03 Comm | 0.014951 | 0.014951 | 0.014951 | 0.0 | 4.09 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.06 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.18 Other | | 0.04101 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 129 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104318 -343.8497 -343.8497 491.56787 864.5168 -188.92385 799.11066 -343.8497 0 1104400 -343.85569 -343.85569 -6.2592526 -2.5729067 -5.0929567 -11.111894 -343.85569 0 1104500 -343.85576 -343.85576 -2.5472044 -3.32091 -0.86382702 -3.4568761 -343.85576 0 1104600 -343.85577 -343.85577 0.45841146 0.39643639 0.33663656 0.64216142 -343.85577 0 1104700 -343.85577 -343.85577 -0.0062373314 0.015274114 -0.012863981 -0.021122127 -343.85577 0 1104800 -343.85577 -343.85577 0.00035077512 0.00028575412 0.0017833453 -0.0010167741 -343.85577 0 1104900 -343.85577 -343.85577 5.7858085e-06 3.8295296e-07 2.688245e-06 1.4286228e-05 -343.85577 0 1105000 -343.85577 -343.85577 6.9112906e-07 5.368635e-06 -3.3729261e-06 7.7678315e-08 -343.85577 0 1105100 -343.85577 -343.85577 -1.0557079e-08 -1.4934997e-08 -4.6225112e-09 -1.2113728e-08 -343.85577 0 1105108 -343.85577 -343.85577 -3.343612e-09 -1.6727129e-08 -7.7048953e-10 7.4667822e-09 -343.85577 0 Loop time of 0.382275 on 1 procs for 790 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 = -343.849704692 -343.855768202 -343.855768202 Force two-norm initial, final = 1.50708 2.30051e-11 Force max component initial, final = 1.06994 2.06952e-11 Final line search alpha, max atom move = 1 2.06952e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28562 | 0.28562 | 0.28562 | 0.0 | 74.72 Neigh | 0.030999 | 0.030999 | 0.030999 | 0.0 | 8.11 Comm | 0.017043 | 0.017043 | 0.017043 | 0.0 | 4.46 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.08 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.18 Other | | 0.04761 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105108 -343.75705 -343.75705 471.76979 661.07631 -148.27519 902.50826 -343.75705 0 1105200 -343.76417 -343.76417 -1.3483307 -7.0982826 -7.5244132 10.577704 -343.76417 0 1105300 -343.76423 -343.76423 0.62323617 -0.082625237 1.4598153 0.49251846 -343.76423 0 1105400 -343.76423 -343.76423 0.57995587 1.7234667 0.087786054 -0.07138514 -343.76423 0 1105500 -343.76423 -343.76423 0.0046362453 0.031120007 -0.016817339 -0.00039393222 -343.76423 0 1105600 -343.76423 -343.76423 -0.00022558076 -2.7953951e-05 -0.00035120194 -0.00029758638 -343.76423 0 1105700 -343.76423 -343.76423 -0.00012237941 -0.00018028975 -6.4686639e-05 -0.00012216183 -343.76423 0 1105776 -343.76423 -343.76423 1.0713238e-05 7.6836629e-06 8.2863366e-06 1.6169714e-05 -343.76423 0 Loop time of 0.353124 on 1 procs for 668 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.757047871 -343.764231113 -343.764231113 Force two-norm initial, final = 1.43764 2.45113e-08 Force max component initial, final = 1.11737 2.00214e-08 Final line search alpha, max atom move = 1 2.00214e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24724 | 0.24724 | 0.24724 | 0.0 | 70.02 Neigh | 0.030127 | 0.030127 | 0.030127 | 0.0 | 8.53 Comm | 0.01541 | 0.01541 | 0.01541 | 0.0 | 4.36 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.05 Modify | 0.016782 | 0.016782 | 0.016782 | 0.0 | 4.75 Other | | 0.04337 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 118 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105776 -343.65415 -343.65415 268.67356 103.32248 -113.83217 816.53037 -343.65415 0 1105800 -343.65947 -343.65947 -42.19168 3.6296057 10.466322 -140.67097 -343.65947 0 1105900 -343.6598 -343.6598 2.1500139 6.6958754 2.3148427 -2.5606764 -343.6598 0 1106000 -343.65983 -343.65983 -0.067921688 -0.074316033 0.010986515 -0.14043555 -343.65983 0 1106100 -343.65983 -343.65983 -0.080061698 -0.1910074 -0.81525977 0.76608208 -343.65983 0 1106200 -343.65983 -343.65983 0.026626532 0.055753274 -0.054064835 0.078191157 -343.65983 0 1106300 -343.65983 -343.65983 0.047657376 -0.010051373 0.042868686 0.11015482 -343.65983 0 1106400 -343.65983 -343.65983 0.0094280963 0.013795647 0.010599246 0.0038893962 -343.65983 0 1106498 -343.65983 -343.65983 0.0013318882 -0.013041305 0.015288735 0.0017482345 -343.65983 0 Loop time of 0.391828 on 1 procs for 722 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.654154756 -343.659829003 -343.659829003 Force two-norm initial, final = 1.07344 3.08231e-05 Force max component initial, final = 1.0113 1.89415e-05 Final line search alpha, max atom move = 1 1.89415e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29132 | 0.29132 | 0.29132 | 0.0 | 74.35 Neigh | 0.034473 | 0.034473 | 0.034473 | 0.0 | 8.80 Comm | 0.017251 | 0.017251 | 0.017251 | 0.0 | 4.40 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.05 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.19 Other | | 0.04786 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106498 -343.53489 -343.53489 8.1614659 -545.8345 -101.32287 671.64177 -343.53489 0 1106500 -343.53543 -343.53543 167.28965 184.68822 178.08863 139.09209 -343.53543 0 1106600 -343.53873 -343.53873 -2.1331517 11.474916 -9.4872187 -8.3871524 -343.53873 0 1106700 -343.53877 -343.53877 -0.09354016 -0.089072225 -0.20548079 0.013932536 -343.53877 0 1106800 -343.53877 -343.53877 0.13131765 0.17260285 0.18943499 0.031915115 -343.53877 0 1106900 -343.53877 -343.53877 0.00053628471 -0.096381077 0.050333276 0.047656655 -343.53877 0 1107000 -343.53877 -343.53877 -0.015850389 8.6667327e-05 -0.0694898 0.021851965 -343.53877 0 1107100 -343.53877 -343.53877 -3.0113165e-07 -1.6618937e-05 1.8593415e-05 -2.8778734e-06 -343.53877 0 1107138 -343.53877 -343.53877 -4.7809227e-06 2.2716836e-05 5.3389324e-06 -4.2398536e-05 -343.53877 0 Loop time of 0.297218 on 1 procs for 640 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 = -343.534891456 -343.538770857 -343.538770857 Force two-norm initial, final = 1.10702 6.0469e-08 Force max component initial, final = 0.832012 5.24977e-08 Final line search alpha, max atom move = 1 5.24977e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22435 | 0.22435 | 0.22435 | 0.0 | 75.48 Neigh | 0.022825 | 0.022825 | 0.022825 | 0.0 | 7.68 Comm | 0.013398 | 0.013398 | 0.013398 | 0.0 | 4.51 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.07 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.20 Other | | 0.03585 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1107138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107138 -343.40062 -343.40062 -117.42048 -870.18774 -114.59691 632.52319 -343.40062 0 1107200 -343.40407 -343.40407 -2.0365885 -5.5768887 1.0750068 -1.6078835 -343.40407 0 1107300 -343.40418 -343.40418 4.8014362 4.3157739 4.4905472 5.5979875 -343.40418 0 1107400 -343.40419 -343.40419 -0.33922832 0.16638896 -0.52252408 -0.66154983 -343.40419 0 1107500 -343.40419 -343.40419 1.6439088 2.6037949 1.4402807 0.8876508 -343.40419 0 1107600 -343.40419 -343.40419 0.090425502 0.087260944 0.052510101 0.13150546 -343.40419 0 1107700 -343.40419 -343.40419 0.057409112 0.017921873 0.061501305 0.092804158 -343.40419 0 1107800 -343.40419 -343.40419 0.0086406966 -0.015847083 -0.0049115195 0.046680692 -343.40419 0 1107900 -343.40419 -343.40419 0.033003671 0.038945146 0.024896025 0.035169841 -343.40419 0 1108000 -343.40419 -343.40419 -9.3513814e-05 -8.1064706e-05 -0.00010482583 -9.46509e-05 -343.40419 0 1108100 -343.40419 -343.40419 4.0120398e-07 4.9338485e-07 1.4557094e-06 -7.4548233e-07 -343.40419 0 1108164 -343.40419 -343.40419 -1.2681371e-07 -7.0834517e-07 6.8790125e-07 -3.5999722e-07 -343.40419 0 Loop time of 0.496908 on 1 procs for 1026 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.400615557 -343.404185869 -343.404185869 Force two-norm initial, final = 1.35856 1.30855e-09 Force max component initial, final = 1.07794 8.78096e-10 Final line search alpha, max atom move = 1 8.78096e-10 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37885 | 0.37885 | 0.37885 | 0.0 | 76.24 Neigh | 0.020927 | 0.020927 | 0.020927 | 0.0 | 4.21 Comm | 0.035571 | 0.035571 | 0.035571 | 0.0 | 7.16 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.06 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.18 Other | | 0.06037 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1108164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108164 -343.26645 -343.26645 -54.418114 -779.21807 -106.60326 722.56699 -343.26645 0 1108200 -343.27046 -343.27046 -128.17872 -143.98379 -92.448045 -148.10434 -343.27046 0 1108300 -343.27065 -343.27065 -1.8910723 -1.5499221 -3.0072764 -1.1160183 -343.27065 0 1108400 -343.27066 -343.27066 -0.11490674 0.048968777 -0.21757783 -0.17611117 -343.27066 0 1108500 -343.27066 -343.27066 0.018228331 -0.54683272 0.2962415 0.30527621 -343.27066 0 1108541 -343.27066 -343.27066 -0.0027589782 -0.031799213 -0.030679438 0.054201716 -343.27066 0 Loop time of 0.21323 on 1 procs for 377 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 = -343.266451458 -343.27065936 -343.27065936 Force two-norm initial, final = 1.34568 8.78649e-05 Force max component initial, final = 0.96514 6.70984e-05 Final line search alpha, max atom move = 1 6.70984e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14858 | 0.14858 | 0.14858 | 0.0 | 69.68 Neigh | 0.029904 | 0.029904 | 0.029904 | 0.0 | 14.02 Comm | 0.0099971 | 0.0099971 | 0.0099971 | 0.0 | 4.69 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.04 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.19 Other | | 0.02426 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108541 -343.29478 -343.29478 -5.9587599 51.22851 79.709781 -148.81457 -343.29478 0 1108600 -343.29494 -343.29494 2.6412069 4.9752399 3.2041389 -0.25575813 -343.29494 0 1108700 -343.29495 -343.29495 0.047366143 0.014498393 0.11279624 0.014803799 -343.29495 0 1108800 -343.29495 -343.29495 -0.12409234 0.042403096 -0.16050112 -0.25417899 -343.29495 0 1108900 -343.29495 -343.29495 0.66954722 0.82959903 0.27287051 0.90617213 -343.29495 0 1109000 -343.29495 -343.29495 0.00096837135 0.0036561449 0.0037019459 -0.0044529767 -343.29495 0 1109100 -343.29495 -343.29495 2.345522e-06 7.1357339e-07 1.6777581e-06 4.6452346e-06 -343.29495 0 1109106 -343.29495 -343.29495 4.9231792e-07 5.0643652e-06 -3.4171551e-06 -1.7025628e-07 -343.29495 0 Loop time of 0.244754 on 1 procs for 565 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 = -343.294776814 -343.29495098 -343.29495098 Force two-norm initial, final = 0.223923 1.39957e-08 Force max component initial, final = 0.184317 6.27226e-09 Final line search alpha, max atom move = 1 6.27226e-09 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19266 | 0.19266 | 0.19266 | 0.0 | 78.71 Neigh | 0.010434 | 0.010434 | 0.010434 | 0.0 | 4.26 Comm | 0.0097699 | 0.0097699 | 0.0097699 | 0.0 | 3.99 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.08 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.19 Other | | 0.03122 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1109106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109106 -343.17222 -343.17222 40.454226 -564.29295 -81.30729 766.96292 -343.17222 0 1109200 -343.17651 -343.17651 -11.521702 1.98188 -9.2240477 -27.322939 -343.17651 0 1109300 -343.17656 -343.17656 -2.756744 1.3149592 -3.5625779 -6.0226132 -343.17656 0 1109400 -343.17656 -343.17656 0.20340426 -0.83090168 -0.28284659 1.7239611 -343.17656 0 1109500 -343.17656 -343.17656 0.055896472 -0.27658484 0.1505313 0.29374295 -343.17656 0 1109600 -343.17656 -343.17656 0.010241817 -0.028749662 0.018732256 0.040742857 -343.17656 0 1109700 -343.17656 -343.17656 0.098251521 0.26551111 0.022676233 0.0065672161 -343.17656 0 1109800 -343.17656 -343.17656 0.012761512 0.0019971871 0.041308062 -0.0050207142 -343.17656 0 1109900 -343.17656 -343.17656 -0.00034896657 -0.0013209613 1.6295769e-05 0.00025776578 -343.17656 0 1110000 -343.17656 -343.17656 -0.00013811239 -0.00097126567 0.00181833 -0.0012614015 -343.17656 0 1110091 -343.17656 -343.17656 0.0008574683 0.00067512405 0.00091269505 0.00098458582 -343.17656 0 Loop time of 0.483084 on 1 procs for 985 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 = -343.172215133 -343.176558375 -343.176558375 Force two-norm initial, final = 1.21092 2.03436e-06 Force max component initial, final = 0.949919 1.21898e-06 Final line search alpha, max atom move = 1 1.21898e-06 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36538 | 0.36538 | 0.36538 | 0.0 | 75.64 Neigh | 0.039359 | 0.039359 | 0.039359 | 0.0 | 8.15 Comm | 0.019977 | 0.019977 | 0.019977 | 0.0 | 4.14 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.05 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.18 Other | | 0.05726 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 142 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 : 1110091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110091 -343.07112 -343.07112 112.4653 -385.71243 -53.20666 776.315 -343.07112 0 1110100 -343.0743 -343.0743 -28.894062 -61.644776 -14.616588 -10.420821 -343.0743 0 1110200 -343.07527 -343.07527 14.045178 47.896275 12.374436 -18.135178 -343.07527 0 1110300 -343.07531 -343.07531 0.91404379 -1.3292056 0.81019076 3.2611463 -343.07531 0 1110400 -343.07532 -343.07532 0.28946686 0.42387891 0.13602256 0.30849913 -343.07532 0 1110500 -343.07532 -343.07532 0.068463744 0.0077754616 0.14387468 0.053741093 -343.07532 0 1110600 -343.07532 -343.07532 -0.0026180666 -0.005973851 -0.0088737758 0.0069934269 -343.07532 0 1110700 -343.07532 -343.07532 -0.00047824643 -0.01044378 -0.007061476 0.016070517 -343.07532 0 1110800 -343.07532 -343.07532 -0.025009551 -0.019865447 -0.040170928 -0.014992279 -343.07532 0 1110900 -343.07532 -343.07532 0.000874158 0.00089483924 0.00081357444 0.0009140603 -343.07532 0 1111000 -343.07532 -343.07532 1.0593729e-08 8.8727039e-09 7.126433e-08 -4.8355848e-08 -343.07532 0 1111100 -343.07532 -343.07532 1.3106325e-07 1.5395906e-07 1.6881274e-07 7.0417954e-08 -343.07532 0 1111193 -343.07532 -343.07532 3.4461285e-10 2.2771237e-09 -6.5937241e-10 -5.8391273e-10 -343.07532 0 Loop time of 0.539276 on 1 procs for 1102 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 = -343.07111509 -343.075316259 -343.075316259 Force two-norm initial, final = 1.10565 3.30858e-12 Force max component initial, final = 0.961578 2.82198e-12 Final line search alpha, max atom move = 1 2.82198e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42163 | 0.42163 | 0.42163 | 0.0 | 78.18 Neigh | 0.027565 | 0.027565 | 0.027565 | 0.0 | 5.11 Comm | 0.021559 | 0.021559 | 0.021559 | 0.0 | 4.00 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.05 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.18 Other | | 0.06726 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111193 -342.98927 -342.98927 152.33592 -254.99065 -27.567859 739.56626 -342.98927 0 1111200 -342.99199 -342.99199 -117.12361 27.437973 -83.63184 -295.17696 -342.99199 0 1111300 -342.99295 -342.99295 -11.74489 -20.983484 -11.524845 -2.7263422 -342.99295 0 1111400 -342.99299 -342.99299 0.87117984 1.0514152 0.57999884 0.98212547 -342.99299 0 1111500 -342.99299 -342.99299 0.99199568 1.1671016 0.65082344 1.158062 -342.99299 0 1111600 -342.99299 -342.99299 0.068640138 0.057127889 0.069809489 0.078983037 -342.99299 0 1111700 -342.99299 -342.99299 0.0049404383 0.0086783208 0.017131851 -0.010988857 -342.99299 0 1111800 -342.99299 -342.99299 1.4961372e-07 3.4284124e-05 -3.7348972e-06 -3.0100386e-05 -342.99299 0 1111900 -342.99299 -342.99299 4.3029065e-09 -5.9670129e-08 1.728335e-07 -1.0025465e-07 -342.99299 0 1112000 -342.99299 -342.99299 6.818575e-08 5.1316498e-08 8.8132743e-08 6.5108009e-08 -342.99299 0 1112068 -342.99299 -342.99299 -8.9309023e-10 -2.2158808e-09 -1.9542525e-09 1.4908626e-09 -342.99299 0 Loop time of 0.464068 on 1 procs for 875 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.989269123 -342.99299231 -342.99299231 Force two-norm initial, final = 0.999285 4.58189e-12 Force max component initial, final = 0.916198 2.74627e-12 Final line search alpha, max atom move = 1 2.74627e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36522 | 0.36522 | 0.36522 | 0.0 | 78.70 Neigh | 0.028003 | 0.028003 | 0.028003 | 0.0 | 6.03 Comm | 0.017484 | 0.017484 | 0.017484 | 0.0 | 3.77 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.05 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.17 Other | | 0.05236 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 126 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112068 -342.92705 -342.92705 167.60177 -146.198 -9.4122897 658.41561 -342.92705 0 1112100 -342.92979 -342.92979 6.2419354 7.0922255 9.3413728 2.2922078 -342.92979 0 1112200 -342.92996 -342.92996 3.7518291 4.3551641 -0.27659144 7.1769146 -342.92996 0 1112300 -342.92999 -342.92999 -2.3206354 -2.9010925 -1.6617187 -2.399095 -342.92999 0 1112400 -342.92999 -342.92999 0.23745332 -0.024040819 0.4946284 0.24177237 -342.92999 0 1112496 -342.92999 -342.92999 -0.011278006 -0.0017982251 0.011469538 -0.043505329 -342.92999 0 Loop time of 0.268108 on 1 procs for 428 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.92705096 -342.92998611 -342.92998611 Force two-norm initial, final = 0.862714 9.19169e-05 Force max component initial, final = 0.815822 5.39008e-05 Final line search alpha, max atom move = 1 5.39008e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18654 | 0.18654 | 0.18654 | 0.0 | 69.58 Neigh | 0.046126 | 0.046126 | 0.046126 | 0.0 | 17.20 Comm | 0.010622 | 0.010622 | 0.010622 | 0.0 | 3.96 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.04 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.15 Other | | 0.0243 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 119 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 : 1112496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112496 -342.88333 -342.88333 146.29217 -80.41262 -1.6345273 520.92367 -342.88333 0 1112500 -342.88359 -342.88359 -165.7112 -279.57062 -333.80569 116.2427 -342.88359 0 1112600 -342.88515 -342.88515 -10.628383 -15.526556 -15.868097 -0.49049521 -342.88515 0 1112700 -342.88519 -342.88519 -7.7162794 -9.4078947 -7.6169355 -6.1240079 -342.88519 0 1112800 -342.88519 -342.88519 -0.33903199 -0.37984083 0.19528029 -0.83253543 -342.88519 0 1112900 -342.88519 -342.88519 0.044565841 0.073518502 0.017180554 0.042998466 -342.88519 0 1113000 -342.88519 -342.88519 1.9632344e-05 -9.5262259e-06 -0.00072548383 0.00079390709 -342.88519 0 1113100 -342.88519 -342.88519 -8.8555364e-05 -0.00013503575 -0.00012524914 -5.3812016e-06 -342.88519 0 1113200 -342.88519 -342.88519 3.0627268e-08 -8.64683e-07 -2.3540185e-07 1.1919667e-06 -342.88519 0 1113230 -342.88519 -342.88519 -1.0549776e-07 -1.3245358e-07 -2.6292605e-08 -1.5774708e-07 -342.88519 0 Loop time of 0.354203 on 1 procs for 734 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 = -342.883326759 -342.885186615 -342.885186615 Force two-norm initial, final = 0.67499 3.2017e-10 Force max component initial, final = 0.64559 1.95488e-10 Final line search alpha, max atom move = 1 1.95488e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26588 | 0.26588 | 0.26588 | 0.0 | 75.06 Neigh | 0.030463 | 0.030463 | 0.030463 | 0.0 | 8.60 Comm | 0.014787 | 0.014787 | 0.014787 | 0.0 | 4.17 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.05 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.18 Other | | 0.04226 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 116 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113230 -342.85563 -342.85563 102.16168 -46.549654 -0.12281187 353.15752 -342.85563 0 1113300 -342.85649 -342.85649 3.147784 2.9307565 3.3416408 3.1709546 -342.85649 0 1113400 -342.85651 -342.85651 0.72104535 0.76479943 0.70792935 0.69040726 -342.85651 0 1113500 -342.85651 -342.85651 0.70402175 1.0008436 0.39542311 0.71579858 -342.85651 0 1113600 -342.85651 -342.85651 -0.047815374 -0.033793051 -0.070302724 -0.039350347 -342.85651 0 1113700 -342.85651 -342.85651 0.0049464521 0.0086580591 -0.0058947036 0.012076001 -342.85651 0 1113800 -342.85651 -342.85651 0.0020126641 0.0032515855 0.00065513565 0.0021312711 -342.85651 0 1113900 -342.85651 -342.85651 3.9038559e-05 0.00011993129 -6.1730097e-05 5.8914484e-05 -342.85651 0 1114000 -342.85651 -342.85651 -2.1688033e-08 -8.2690249e-08 -8.3989751e-08 1.016159e-07 -342.85651 0 1114100 -342.85651 -342.85651 -7.9288397e-10 -1.492397e-09 -1.3407659e-09 4.54511e-10 -342.85651 0 1114142 -342.85651 -342.85651 1.9308364e-09 1.962382e-09 2.3373184e-09 1.4928088e-09 -342.85651 0 Loop time of 0.493661 on 1 procs for 912 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.855627768 -342.856506551 -342.856506551 Force two-norm initial, final = 0.456598 4.53143e-12 Force max component initial, final = 0.43775 2.8975e-12 Final line search alpha, max atom move = 1 2.8975e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39419 | 0.39419 | 0.39419 | 0.0 | 79.85 Neigh | 0.018299 | 0.018299 | 0.018299 | 0.0 | 3.71 Comm | 0.016605 | 0.016605 | 0.016605 | 0.0 | 3.36 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.05 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.16 Other | | 0.06352 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114142 -342.84175 -342.84175 56.412812 -19.990139 0.86974481 188.35883 -342.84175 0 1114200 -342.84202 -342.84202 5.8646234 9.1774821 8.205206 0.2111823 -342.84202 0 1114300 -342.84204 -342.84204 -5.0620369 4.310184 -19.799981 0.30368617 -342.84204 0 1114400 -342.84204 -342.84204 0.31655669 0.64727005 0.12731961 0.17508041 -342.84204 0 1114500 -342.84204 -342.84204 0.41330991 1.8432831 0.16558138 -0.76893473 -342.84204 0 1114600 -342.84204 -342.84204 -0.033268052 -0.19857135 0.041028588 0.057738608 -342.84204 0 1114700 -342.84204 -342.84204 -0.015615779 -0.0012654472 -0.083028241 0.037446351 -342.84204 0 1114800 -342.84204 -342.84204 -0.073561421 -0.027809112 -0.11826941 -0.074605736 -342.84204 0 1114900 -342.84204 -342.84204 -0.00047944944 -0.00022752272 -0.00056982536 -0.00064100023 -342.84204 0 1115000 -342.84204 -342.84204 -8.6358397e-05 2.1894497e-05 -6.685717e-05 -0.00021411252 -342.84204 0 1115100 -342.84204 -342.84204 -5.6995821e-09 -1.5065908e-08 -1.1130842e-08 9.0980034e-09 -342.84204 0 1115200 -342.84204 -342.84204 2.1326748e-12 -1.2442314e-09 -2.0230099e-09 3.2736393e-09 -342.84204 0 Loop time of 0.547748 on 1 procs for 1058 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.841751662 -342.842038467 -342.842038467 Force two-norm initial, final = 0.243978 7.11353e-12 Force max component initial, final = 0.233505 4.0582e-12 Final line search alpha, max atom move = 1 4.0582e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43523 | 0.43523 | 0.43523 | 0.0 | 79.46 Neigh | 0.017907 | 0.017907 | 0.017907 | 0.0 | 3.27 Comm | 0.020838 | 0.020838 | 0.020838 | 0.0 | 3.80 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.07 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.19 Other | | 0.07237 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1115200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115200 -342.8402 -342.8402 7.3765656 -2.185501 0.2066617 24.108536 -342.8402 0 1115300 -342.84026 -342.84026 1.0172007 0.97953163 2.0954651 -0.02339472 -342.84026 0 1115400 -342.84026 -342.84026 0.51652824 0.87615527 0.31804978 0.35537968 -342.84026 0 1115500 -342.84026 -342.84026 0.13136975 0.17582559 0.26077447 -0.042490823 -342.84026 0 1115600 -342.84026 -342.84026 0.26170637 0.025139684 0.50394882 0.2560306 -342.84026 0 1115700 -342.84026 -342.84026 -0.039674756 -0.096986695 0.10240104 -0.12443861 -342.84026 0 1115800 -342.84026 -342.84026 0.024458502 -0.03557442 0.051768959 0.057180968 -342.84026 0 1115900 -342.84026 -342.84026 -0.0853245 -0.040664734 0.019449976 -0.23475874 -342.84026 0 1116000 -342.84026 -342.84026 0.0013362222 0.0031190464 0.001424824 -0.00053520364 -342.84026 0 1116100 -342.84026 -342.84026 8.1998693e-07 5.642074e-06 -2.0666657e-06 -1.1154475e-06 -342.84026 0 1116200 -342.84026 -342.84026 1.2162927e-08 -2.897146e-07 1.5244899e-07 1.7375439e-07 -342.84026 0 1116286 -342.84026 -342.84026 5.8437234e-08 1.5906123e-08 4.2789755e-08 1.1661582e-07 -342.84026 0 Loop time of 0.488767 on 1 procs for 1086 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 = -342.840204374 -342.840263832 -342.840263832 Force two-norm initial, final = 0.0424233 1.55731e-10 Force max component initial, final = 0.0298888 1.44576e-10 Final line search alpha, max atom move = 1 1.44576e-10 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39929 | 0.39929 | 0.39929 | 0.0 | 81.69 Neigh | 0.0070324 | 0.0070324 | 0.0070324 | 0.0 | 1.44 Comm | 0.019043 | 0.019043 | 0.019043 | 0.0 | 3.90 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.06 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.19 Other | | 0.06218 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1116286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116286 -342.85078 -342.85078 -40.501973 14.850568 -0.12667913 -136.22981 -342.85078 0 1116300 -342.85094 -342.85094 -5.5355152 -5.259095 -7.6191981 -3.7282524 -342.85094 0 1116400 -342.85096 -342.85096 3.2162006 3.9968791 2.0730976 3.578625 -342.85096 0 1116500 -342.85096 -342.85096 0.27401403 -0.050384629 0.81328516 0.059141547 -342.85096 0 1116600 -342.85096 -342.85096 0.14517672 0.16561634 0.058200337 0.21171348 -342.85096 0 1116700 -342.85096 -342.85096 0.085956683 0.12375235 0.087757648 0.046360045 -342.85096 0 1116800 -342.85096 -342.85096 0.00031366595 -5.5689221e-05 0.00039250631 0.00060418076 -342.85096 0 1116895 -342.85096 -342.85096 7.8326972e-05 3.2510394e-05 3.1974387e-05 0.00017049613 -342.85096 0 Loop time of 0.433582 on 1 procs for 609 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.850783806 -342.850962743 -342.850962743 Force two-norm initial, final = 0.177369 2.19704e-07 Force max component initial, final = 0.168894 2.11379e-07 Final line search alpha, max atom move = 1 2.11379e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34503 | 0.34503 | 0.34503 | 0.0 | 79.58 Neigh | 0.013979 | 0.013979 | 0.013979 | 0.0 | 3.22 Comm | 0.011972 | 0.011972 | 0.011972 | 0.0 | 2.76 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.04 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.13 Other | | 0.06185 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1116895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116895 -342.87472 -342.87472 -83.605896 38.636762 1.2836019 -290.73805 -342.87472 0 1116900 -342.87492 -342.87492 -230.00053 -153.8547 -106.42255 -429.72433 -342.87492 0 1117000 -342.87536 -342.87536 4.3216946 4.6860069 3.194695 5.0843819 -342.87536 0 1117100 -342.87536 -342.87536 0.49329381 0.95103555 0.98984637 -0.4610005 -342.87536 0 1117200 -342.87537 -342.87537 0.18896359 -0.14137673 0.37834495 0.32992257 -342.87537 0 1117300 -342.87537 -342.87537 -0.86897606 0.012032075 -1.0958231 -1.5231371 -342.87537 0 1117400 -342.87537 -342.87537 0.013432025 0.023500476 0.050138406 -0.033342808 -342.87537 0 1117500 -342.87537 -342.87537 0.0030704598 0.0026980166 0.00098514758 0.0055282152 -342.87537 0 1117600 -342.87537 -342.87537 -1.3974448e-05 -1.4315519e-05 -1.3423446e-05 -1.418438e-05 -342.87537 0 1117700 -342.87537 -342.87537 -1.006966e-08 -6.7613245e-09 -5.2490913e-08 2.9043257e-08 -342.87537 0 1117800 -342.87537 -342.87537 1.4012296e-08 1.6697508e-08 1.1807269e-08 1.353211e-08 -342.87537 0 1117899 -342.87537 -342.87537 -1.4133589e-09 -3.2855446e-09 4.8837203e-10 -1.4429041e-09 -342.87537 0 Loop time of 0.471123 on 1 procs for 1004 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 = -342.874722218 -342.87536524 -342.87536524 Force two-norm initial, final = 0.375995 4.65127e-12 Force max component initial, final = 0.360431 4.07255e-12 Final line search alpha, max atom move = 1 4.07255e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37755 | 0.37755 | 0.37755 | 0.0 | 80.14 Neigh | 0.015811 | 0.015811 | 0.015811 | 0.0 | 3.36 Comm | 0.019493 | 0.019493 | 0.019493 | 0.0 | 4.14 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.07 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.19 Other | | 0.05703 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1117899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117899 -342.91386 -342.91386 -123.17017 68.871747 3.5475312 -441.92979 -342.91386 0 1117900 -342.91394 -342.91394 119.8596 195.37748 153.12633 11.074997 -342.91394 0 1118000 -342.9153 -342.9153 -1.5588158 -2.1770571 -2.0628723 -0.43651801 -342.9153 0 1118100 -342.91532 -342.91532 -1.471312 -1.4040571 -0.99069221 -2.0191867 -342.91532 0 1118200 -342.91532 -342.91532 0.1182095 0.083312943 0.1275946 0.14372095 -342.91532 0 1118300 -342.91532 -342.91532 0.066866311 0.014457158 0.071721334 0.11442044 -342.91532 0 1118400 -342.91532 -342.91532 0.022755489 0.034605008 0.020098763 0.013562695 -342.91532 0 1118500 -342.91532 -342.91532 0.041854008 0.009477769 0.034304055 0.0817802 -342.91532 0 1118600 -342.91532 -342.91532 0.035454595 0.090471653 0.013940747 0.0019513841 -342.91532 0 1118700 -342.91532 -342.91532 -0.00016019406 -0.00044497593 0.00044780597 -0.00048341221 -342.91532 0 1118800 -342.91532 -342.91532 1.7485241e-05 4.297473e-05 2.1101102e-05 -1.1620108e-05 -342.91532 0 1118845 -342.91532 -342.91532 6.2893356e-06 -9.6514301e-06 -5.2517497e-05 8.1036934e-05 -342.91532 0 Loop time of 0.44169 on 1 procs for 946 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 = -342.913856684 -342.915316852 -342.915316852 Force two-norm initial, final = 0.572544 1.20484e-07 Force max component initial, final = 0.547808 1.00457e-07 Final line search alpha, max atom move = 1 1.00457e-07 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35017 | 0.35017 | 0.35017 | 0.0 | 79.28 Neigh | 0.019776 | 0.019776 | 0.019776 | 0.0 | 4.48 Comm | 0.017491 | 0.017491 | 0.017491 | 0.0 | 3.96 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.07 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.18 Other | | 0.05312 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1118845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118845 -342.97042 -342.97042 -148.63119 120.84707 9.0746876 -575.81533 -342.97042 0 1118900 -342.97282 -342.97282 1.7367823 8.1170377 -4.9200139 2.0133232 -342.97282 0 1119000 -342.97291 -342.97291 3.2639329 -8.7332896 24.483891 -5.9588028 -342.97291 0 1119100 -342.97291 -342.97291 0.26999483 0.57580712 0.053184546 0.18099282 -342.97291 0 1119200 -342.97291 -342.97291 -0.21890869 -0.19127639 -0.13187384 -0.33357583 -342.97291 0 1119300 -342.97291 -342.97291 0.11469328 0.088854339 0.10198832 0.15323717 -342.97291 0 1119400 -342.97291 -342.97291 1.1883157e-05 0.00015278031 -0.00020160421 8.4473365e-05 -342.97291 0 1119495 -342.97291 -342.97291 4.0106694e-07 -6.6561975e-06 8.9713287e-06 -1.1119303e-06 -342.97291 0 Loop time of 0.574541 on 1 procs for 650 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.970417014 -342.97291361 -342.97291361 Force two-norm initial, final = 0.75245 2.16534e-08 Force max component initial, final = 0.713657 1.11171e-08 Final line search alpha, max atom move = 1 1.11171e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.449 | 0.449 | 0.449 | 0.0 | 78.15 Neigh | 0.058765 | 0.058765 | 0.058765 | 0.0 | 10.23 Comm | 0.014814 | 0.014814 | 0.014814 | 0.0 | 2.58 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.13 Other | | 0.05106 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1119495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119495 -343.04636 -343.04636 -138.6374 217.44226 24.290414 -657.64489 -343.04636 0 1119500 -343.04732 -343.04732 -331.87547 -200.87364 -18.098437 -776.65432 -343.04732 0 1119600 -343.04961 -343.04961 -22.699069 -8.1182972 -39.478408 -20.500503 -343.04961 0 1119700 -343.04966 -343.04966 -2.5966624 -0.12026392 -4.8981242 -2.771599 -343.04966 0 1119800 -343.04966 -343.04966 0.42593146 0.39392407 0.58198436 0.30188595 -343.04966 0 1119900 -343.04966 -343.04966 -0.02696085 -0.028155653 -0.038585258 -0.014141638 -343.04966 0 1120000 -343.04966 -343.04966 -1.9269759e-06 2.2871786e-05 -1.3361756e-05 -1.5290958e-05 -343.04966 0 1120100 -343.04966 -343.04966 2.7984296e-05 1.4158909e-05 3.8416682e-05 3.1377296e-05 -343.04966 0 1120200 -343.04966 -343.04966 3.2383003e-07 3.4036613e-07 3.0180032e-07 3.2932365e-07 -343.04966 0 1120300 -343.04966 -343.04966 -9.1612833e-09 4.5560555e-09 -1.1520163e-08 -2.0519742e-08 -343.04966 0 1120363 -343.04966 -343.04966 2.0777923e-08 2.0983055e-08 3.9368014e-08 1.9826992e-09 -343.04966 0 Loop time of 0.470259 on 1 procs for 868 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 = -343.046356944 -343.049661544 -343.049661544 Force two-norm initial, final = 0.884523 6.04254e-11 Force max component initial, final = 0.814914 4.87755e-11 Final line search alpha, max atom move = 1 4.87755e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36185 | 0.36185 | 0.36185 | 0.0 | 76.95 Neigh | 0.029518 | 0.029518 | 0.029518 | 0.0 | 6.28 Comm | 0.019228 | 0.019228 | 0.019228 | 0.0 | 4.09 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.05 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.19 Other | | 0.05856 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120363 -343.14185 -343.14185 -98.182138 345.99213 48.530298 -689.06884 -343.14185 0 1120400 -343.14536 -343.14536 -6.3095478 -1.9674315 -23.323727 6.3625152 -343.14536 0 1120500 -343.14558 -343.14558 12.471893 -10.289991 26.457214 21.248456 -343.14558 0 1120600 -343.1456 -343.1456 7.3451347 3.9327182 7.5949519 10.507734 -343.1456 0 1120700 -343.14561 -343.14561 0.94441387 1.4693235 -0.52258009 1.8864982 -343.14561 0 1120800 -343.14561 -343.14561 0.095820465 0.57370755 -0.2171928 -0.069053353 -343.14561 0 1120900 -343.14561 -343.14561 -0.0023657622 -0.0023754878 -0.00089784088 -0.0038239579 -343.14561 0 1121000 -343.14561 -343.14561 -7.4769383e-05 -0.00024967477 1.3135054e-05 1.2231564e-05 -343.14561 0 1121100 -343.14561 -343.14561 -1.2497332e-07 -5.6384119e-07 -3.2317032e-07 5.1209155e-07 -343.14561 0 1121200 -343.14561 -343.14561 -2.7448769e-08 -3.1689456e-08 -1.8553008e-08 -3.2103841e-08 -343.14561 0 1121226 -343.14561 -343.14561 -2.3381078e-09 -4.2582534e-09 3.0522926e-09 -5.8083626e-09 -343.14561 0 Loop time of 0.521132 on 1 procs for 863 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.141851816 -343.145608556 -343.145608556 Force two-norm initial, final = 0.982854 1.16435e-11 Force max component initial, final = 0.853683 7.19766e-12 Final line search alpha, max atom move = 1 7.19766e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40382 | 0.40382 | 0.40382 | 0.0 | 77.49 Neigh | 0.037959 | 0.037959 | 0.037959 | 0.0 | 7.28 Comm | 0.018519 | 0.018519 | 0.018519 | 0.0 | 3.55 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.05 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.16 Other | | 0.05973 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 148 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 : 1121226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121226 -343.25548 -343.25548 -39.335169 496.67572 75.863015 -690.54424 -343.25548 0 1121300 -343.25936 -343.25936 -18.071582 9.0868782 -11.342879 -51.958744 -343.25936 0 1121400 -343.25946 -343.25946 2.2794506 3.0113831 1.7927976 2.0341711 -343.25946 0 1121500 -343.25947 -343.25947 1.0551838 -0.10253805 1.4944559 1.7736334 -343.25947 0 1121600 -343.25947 -343.25947 -0.065686166 -0.046032008 -0.050889601 -0.10013689 -343.25947 0 1121700 -343.25947 -343.25947 -0.017709152 -0.059258879 0.035029097 -0.028897674 -343.25947 0 1121800 -343.25947 -343.25947 -0.038211537 -0.073118935 0.030408033 -0.07192371 -343.25947 0 1121883 -343.25947 -343.25947 0.008660431 -0.0070515261 0.0059108616 0.027121957 -343.25947 0 Loop time of 0.357822 on 1 procs for 657 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.255476044 -343.259466465 -343.259466465 Force two-norm initial, final = 1.08164 4.21623e-05 Force max component initial, final = 0.855372 3.36075e-05 Final line search alpha, max atom move = 1 3.36075e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26313 | 0.26313 | 0.26313 | 0.0 | 73.54 Neigh | 0.035836 | 0.035836 | 0.035836 | 0.0 | 10.01 Comm | 0.015602 | 0.015602 | 0.015602 | 0.0 | 4.36 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.04 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.17 Other | | 0.04249 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121883 -343.38338 -343.38338 32.706031 667.58553 94.286223 -663.75366 -343.38338 0 1121900 -343.38686 -343.38686 -20.529123 27.130265 -81.41191 -7.305723 -343.38686 0 1122000 -343.38729 -343.38729 -7.6054813 -0.1573354 -19.984391 -2.6747173 -343.38729 0 1122100 -343.38731 -343.38731 -0.56920721 -0.45505458 -0.96359663 -0.28897041 -343.38731 0 1122200 -343.38731 -343.38731 0.20788805 0.18179621 0.18920613 0.25266182 -343.38731 0 1122300 -343.38731 -343.38731 -0.18127871 0.20690799 -0.26374984 -0.48699427 -343.38731 0 1122400 -343.38731 -343.38731 -0.052746586 -0.15021184 -0.046307062 0.038279146 -343.38731 0 1122500 -343.38731 -343.38731 -0.056569252 -0.18649088 0.10379409 -0.087010969 -343.38731 0 1122600 -343.38731 -343.38731 -0.0014544364 -0.00039013537 -0.0012102505 -0.0027629234 -343.38731 0 1122615 -343.38731 -343.38731 0.0013499696 0.0032193491 0.0038155497 -0.0029849901 -343.38731 0 Loop time of 0.600061 on 1 procs for 732 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.383380275 -343.387313569 -343.387313569 Force two-norm initial, final = 1.19213 1.07231e-05 Force max component initial, final = 0.826845 4.72653e-06 Final line search alpha, max atom move = 1 4.72653e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47906 | 0.47906 | 0.47906 | 0.0 | 79.84 Neigh | 0.027052 | 0.027052 | 0.027052 | 0.0 | 4.51 Comm | 0.031705 | 0.031705 | 0.031705 | 0.0 | 5.28 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.03 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.12 Other | | 0.06134 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1122615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122615 -343.51493 -343.51493 65.877074 741.92062 91.313574 -635.60298 -343.51493 0 1122700 -343.51864 -343.51864 -15.991619 -1.8363746 -28.234352 -17.904129 -343.51864 0 1122800 -343.51871 -343.51871 1.7447787 2.3423387 6.506995 -3.6149977 -343.51871 0 1122900 -343.51871 -343.51871 0.25322804 -0.65406553 2.0321381 -0.61838842 -343.51871 0 1123000 -343.51871 -343.51871 -0.23820957 -0.19996336 -0.20651278 -0.30815258 -343.51871 0 1123100 -343.51871 -343.51871 -0.0075827163 0.022140047 -0.010843573 -0.034044622 -343.51871 0 1123200 -343.51871 -343.51871 -4.2960703e-05 -0.0001490692 8.9038136e-05 -6.8851043e-05 -343.51871 0 1123300 -343.51871 -343.51871 -0.00019449878 -0.00032125908 -0.00022746648 -3.477077e-05 -343.51871 0 1123400 -343.51871 -343.51871 -1.371131e-09 -1.0533769e-08 -9.7710109e-09 1.6191387e-08 -343.51871 0 1123500 -343.51871 -343.51871 4.2868661e-10 1.0965154e-09 -1.9606761e-09 2.1502205e-09 -343.51871 0 1123578 -343.51871 -343.51871 3.6635508e-09 5.3392325e-09 5.3266161e-09 3.2480364e-10 -343.51871 0 Loop time of 0.836193 on 1 procs for 963 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.514934425 -343.518713935 -343.518713935 Force two-norm initial, final = 1.23363 9.67683e-12 Force max component initial, final = 0.918898 6.60796e-12 Final line search alpha, max atom move = 1 6.60796e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58063 | 0.58063 | 0.58063 | 0.0 | 69.44 Neigh | 0.096538 | 0.096538 | 0.096538 | 0.0 | 11.54 Comm | 0.03353 | 0.03353 | 0.03353 | 0.0 | 4.01 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.12 Other | | 0.1243 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123578 -343.63396 -343.63396 9.276485 581.0026 82.853693 -636.02684 -343.63396 0 1123600 -343.63747 -343.63747 6.0903095 -64.230229 68.748888 13.75227 -343.63747 0 1123700 -343.63777 -343.63777 1.7721372 4.5955262 14.792592 -14.071707 -343.63777 0 1123800 -343.6378 -343.6378 -2.6529816 -6.9449525 -4.3542361 3.340244 -343.6378 0 1123900 -343.63781 -343.63781 1.6484156 1.2975687 0.8156985 2.8319797 -343.63781 0 1124000 -343.63781 -343.63781 0.042455345 0.20845396 -0.034193075 -0.046894853 -343.63781 0 1124100 -343.63781 -343.63781 -0.00042867909 0.0029504854 -0.0036061356 -0.00063038708 -343.63781 0 1124112 -343.63781 -343.63781 -0.00088035854 -0.0021105238 -0.00089577155 0.00036521969 -343.63781 0 Loop time of 0.288967 on 1 procs for 534 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.633963695 -343.637809582 -343.637809582 Force two-norm initial, final = 1.09326 5.16059e-06 Force max component initial, final = 0.787786 2.61238e-06 Final line search alpha, max atom move = 1 2.61238e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2001 | 0.2001 | 0.2001 | 0.0 | 69.25 Neigh | 0.03466 | 0.03466 | 0.03466 | 0.0 | 11.99 Comm | 0.012167 | 0.012167 | 0.012167 | 0.0 | 4.21 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.06 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.14 Other | | 0.04146 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1124112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124112 -343.73435 -343.73435 -153.54638 129.54846 109.44966 -699.63727 -343.73435 0 1124200 -343.73904 -343.73904 -14.710366 -4.1107454 15.41765 -55.438003 -343.73904 0 1124300 -343.73913 -343.73913 2.4503835 4.8321108 -0.68772754 3.2067672 -343.73913 0 1124400 -343.73914 -343.73914 -0.031046102 -0.18246442 0.12109034 -0.031764223 -343.73914 0 1124500 -343.73914 -343.73914 -0.024998011 -0.30303258 0.25448381 -0.026445267 -343.73914 0 1124600 -343.73914 -343.73914 -0.0061378481 0.012726362 -0.0082021583 -0.022937748 -343.73914 0 1124619 -343.73914 -343.73914 -0.062998771 -0.0085403388 -0.13865707 -0.0417989 -343.73914 0 Loop time of 0.564046 on 1 procs for 507 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.734345048 -343.739143228 -343.739143228 Force two-norm initial, final = 0.923768 0.000184796 Force max component initial, final = 0.866585 0.000171705 Final line search alpha, max atom move = 1 0.000171705 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43647 | 0.43647 | 0.43647 | 0.0 | 77.38 Neigh | 0.055321 | 0.055321 | 0.055321 | 0.0 | 9.81 Comm | 0.02693 | 0.02693 | 0.02693 | 0.0 | 4.77 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.09 Other | | 0.04468 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 117 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124619 -343.82293 -343.82293 -351.04752 -421.14793 156.4696 -788.46424 -343.82293 0 1124700 -343.82902 -343.82902 -12.321253 24.437138 -26.443303 -34.957595 -343.82902 0 1124800 -343.82912 -343.82912 10.629115 1.8686152 -0.12325032 30.14198 -343.82912 0 1124900 -343.82915 -343.82915 0.75901175 0.59048031 2.5295107 -0.84295571 -343.82915 0 1125000 -343.82915 -343.82915 -0.032893212 -0.02700356 -0.02408935 -0.047586725 -343.82915 0 1125100 -343.82915 -343.82915 1.8163056e-05 -0.00079355518 0.003711718 -0.0028636736 -343.82915 0 1125200 -343.82915 -343.82915 0.0013300235 0.00090105494 0.0025008739 0.00058814177 -343.82915 0 1125300 -343.82915 -343.82915 1.6042796e-05 1.3985592e-06 1.5179066e-05 3.1550765e-05 -343.82915 0 1125301 -343.82915 -343.82915 -6.8155187e-06 -1.5473094e-05 -7.3815354e-06 2.4080735e-06 -343.82915 0 Loop time of 0.45532 on 1 procs for 682 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.82292864 -343.829146436 -343.829146436 Force two-norm initial, final = 1.15658 2.34404e-08 Force max component initial, final = 0.976459 1.91609e-08 Final line search alpha, max atom move = 1 1.91609e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34099 | 0.34099 | 0.34099 | 0.0 | 74.89 Neigh | 0.041236 | 0.041236 | 0.041236 | 0.0 | 9.06 Comm | 0.019163 | 0.019163 | 0.019163 | 0.0 | 4.21 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.05 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.18 Other | | 0.05289 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 140 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125301 -343.90062 -343.90062 -451.18792 -771.67682 200.38581 -782.27276 -343.90062 0 1125400 -343.90683 -343.90683 -40.272331 -7.5757228 -66.368586 -46.872685 -343.90683 0 1125500 -343.9069 -343.9069 -0.46513671 -0.028823947 -0.23806815 -1.128518 -343.9069 0 1125600 -343.90691 -343.90691 -0.68378974 1.293959 -2.4281218 -0.91720647 -343.90691 0 1125700 -343.90691 -343.90691 0.21116048 0.44658989 -0.085888302 0.27277983 -343.90691 0 1125800 -343.90691 -343.90691 -0.0019477995 -0.0057614514 -0.0017658169 0.0016838697 -343.90691 0 1125900 -343.90691 -343.90691 -3.160698e-05 -4.7035938e-05 -2.954435e-05 -1.8240651e-05 -343.90691 0 1126000 -343.90691 -343.90691 2.5358298e-08 6.9498413e-08 -8.9867125e-08 9.6443605e-08 -343.90691 0 1126100 -343.90691 -343.90691 -7.1183188e-10 -1.8140004e-10 -1.0666023e-09 -8.8749331e-10 -343.90691 0 1126175 -343.90691 -343.90691 2.082571e-11 6.4116108e-10 -1.4600096e-09 8.8132565e-10 -343.90691 0 Loop time of 0.812627 on 1 procs for 874 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.900621417 -343.906907462 -343.906907462 Force two-norm initial, final = 1.40935 3.67992e-12 Force max component initial, final = 0.968472 1.8059e-12 Final line search alpha, max atom move = 1 1.8059e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61809 | 0.61809 | 0.61809 | 0.0 | 76.06 Neigh | 0.052465 | 0.052465 | 0.052465 | 0.0 | 6.46 Comm | 0.050847 | 0.050847 | 0.050847 | 0.0 | 6.26 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.03 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.12 Other | | 0.08998 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 136 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126175 -343.95574 -343.95574 -344.40853 -777.79972 274.10319 -529.52907 -343.95574 0 1126200 -343.95899 -343.95899 -30.810389 -110.30006 65.257226 -47.388329 -343.95899 0 1126300 -343.95925 -343.95925 4.5074782 6.1472906 4.2483788 3.1267651 -343.95925 0 1126400 -343.95927 -343.95927 -2.1444545 -3.1137564 -1.5787184 -1.7408885 -343.95927 0 1126500 -343.95928 -343.95928 -0.58156394 -1.7222506 -0.92897475 0.90653357 -343.95928 0 1126600 -343.95928 -343.95928 0.4009168 0.52624263 -0.15814584 0.83465362 -343.95928 0 1126700 -343.95928 -343.95928 0.0058641936 0.013212205 -0.0089916988 0.013372074 -343.95928 0 1126800 -343.95928 -343.95928 0.00023713433 0.00046797569 -0.00032075705 0.00056418435 -343.95928 0 1126900 -343.95928 -343.95928 -2.8416895e-07 -3.4693409e-06 -4.7672139e-06 7.384048e-06 -343.95928 0 1127000 -343.95928 -343.95928 -5.1563206e-09 -1.3709077e-08 -1.4050797e-08 1.2290913e-08 -343.95928 0 1127100 -343.95928 -343.95928 -1.6760157e-09 -1.8019289e-09 1.2756711e-08 -1.598283e-08 -343.95928 0 1127174 -343.95928 -343.95928 2.8156402e-09 7.4820296e-10 2.0379434e-09 5.6607743e-09 -343.95928 0 Loop time of 0.754654 on 1 procs for 999 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.955736816 -343.959276394 -343.959276394 Force two-norm initial, final = 1.22891 8.07905e-12 Force max component initial, final = 0.962565 7.00497e-12 Final line search alpha, max atom move = 1 7.00497e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52648 | 0.52648 | 0.52648 | 0.0 | 69.76 Neigh | 0.076995 | 0.076995 | 0.076995 | 0.0 | 10.20 Comm | 0.06278 | 0.06278 | 0.06278 | 0.0 | 8.32 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.03 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.14 Other | | 0.08709 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1127174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127174 -343.97759 -343.97759 -78.180781 -537.57706 380.09884 -77.064126 -343.97759 0 1127200 -343.97871 -343.97871 -0.82534878 2.8091453 2.9883051 -8.2734968 -343.97871 0 1127300 -343.97878 -343.97878 -3.8564049 -11.932831 2.4018126 -2.0381968 -343.97878 0 1127400 -343.97879 -343.97879 -0.51460837 -0.11666691 -0.098831322 -1.3283269 -343.97879 0 1127500 -343.97879 -343.97879 -0.30432646 -0.1856036 -0.08859323 -0.63878254 -343.97879 0 1127600 -343.97879 -343.97879 0.01894663 0.0013213917 -0.0051525761 0.060671074 -343.97879 0 1127700 -343.97879 -343.97879 0.00020110735 -0.0011937945 0.00068924895 0.0011078676 -343.97879 0 1127800 -343.97879 -343.97879 4.7230528e-05 0.00045429392 -7.8834265e-06 -0.00030471891 -343.97879 0 1127900 -343.97879 -343.97879 -7.7516743e-07 8.9349473e-05 -8.8940554e-05 -2.7344212e-06 -343.97879 0 1128000 -343.97879 -343.97879 3.8304466e-08 4.8678479e-08 -2.1216526e-08 8.7451443e-08 -343.97879 0 1128100 -343.97879 -343.97879 -8.5353711e-09 -1.1191959e-08 -1.102758e-08 -3.3865746e-09 -343.97879 0 1128167 -343.97879 -343.97879 5.3148384e-09 4.7864063e-09 3.9384511e-09 7.2196579e-09 -343.97879 0 Loop time of 0.68768 on 1 procs for 993 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.977588134 -343.978791974 -343.978791974 Force two-norm initial, final = 0.827569 1.19715e-11 Force max component initial, final = 0.665094 8.9317e-12 Final line search alpha, max atom move = 1 8.9317e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55418 | 0.55418 | 0.55418 | 0.0 | 80.59 Neigh | 0.019414 | 0.019414 | 0.019414 | 0.0 | 2.82 Comm | 0.019477 | 0.019477 | 0.019477 | 0.0 | 2.83 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.03 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.14 Other | | 0.09342 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 1128167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128167 -343.96665 -343.96665 184.64182 -249.7391 475.85803 327.80654 -343.96665 0 1128200 -343.96802 -343.96802 -0.43730467 -2.9836427 -2.626224 4.2979527 -343.96802 0 1128300 -343.96808 -343.96808 -1.1837626 -3.4327585 1.1116894 -1.2302187 -343.96808 0 1128400 -343.96808 -343.96808 0.23608839 0.15098248 0.047796517 0.50948616 -343.96808 0 1128500 -343.96808 -343.96808 0.020994758 0.019120921 0.0201779 0.023685453 -343.96808 0 1128600 -343.96808 -343.96808 0.0079436122 -0.022346202 0.032982648 0.013194391 -343.96808 0 1128700 -343.96808 -343.96808 0.0013404454 0.0018524058 0.0085113935 -0.0063424631 -343.96808 0 1128800 -343.96808 -343.96808 0.0051458382 0.0020719069 0.0064391501 0.0069264577 -343.96808 0 1128900 -343.96808 -343.96808 -0.00084127152 -0.0012167605 -0.00041334794 -0.00089370617 -343.96808 0 1129000 -343.96808 -343.96808 -1.2107556e-08 -2.8814072e-08 -5.9237873e-08 5.1729278e-08 -343.96808 0 1129100 -343.96808 -343.96808 -1.836742e-09 3.6456062e-09 -7.2316652e-09 -1.924167e-09 -343.96808 0 1129176 -343.96808 -343.96808 -7.5301265e-09 -1.0572996e-08 1.0338585e-08 -2.2355968e-08 -343.96808 0 Loop time of 0.550892 on 1 procs for 1009 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.966654206 -343.968083966 -343.968083966 Force two-norm initial, final = 0.791159 3.34033e-11 Force max component initial, final = 0.5887 2.76574e-11 Final line search alpha, max atom move = 1 2.76574e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39187 | 0.39187 | 0.39187 | 0.0 | 71.13 Neigh | 0.06543 | 0.06543 | 0.06543 | 0.0 | 11.88 Comm | 0.019564 | 0.019564 | 0.019564 | 0.0 | 3.55 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.03 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.16 Other | | 0.07294 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1129176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129176 -343.9318 -343.9318 332.66207 -69.400567 530.75392 536.63287 -343.9318 0 1129200 -343.93422 -343.93422 -7.6524724 6.4088972 -3.5548697 -25.811445 -343.93422 0 1129300 -343.93443 -343.93443 -1.6638597 -1.2587386 -1.210835 -2.5220056 -343.93443 0 1129400 -343.93444 -343.93444 0.2784393 0.30610221 0.30813408 0.2210816 -343.93444 0 1129500 -343.93444 -343.93444 1.0852359 0.33673479 1.5430468 1.375926 -343.93444 0 1129600 -343.93444 -343.93444 0.0003669145 0.0027116721 0.0016133488 -0.0032242774 -343.93444 0 1129700 -343.93444 -343.93444 -0.00050296896 -0.00027328122 -0.00048881356 -0.00074681212 -343.93444 0 1129800 -343.93444 -343.93444 -0.00091078103 0.001062571 -0.0013071493 -0.0024877648 -343.93444 0 1129900 -343.93444 -343.93444 -7.269733e-08 1.5618731e-07 -2.8944932e-07 -8.482998e-08 -343.93444 0 1129906 -343.93444 -343.93444 -0.00044341812 -0.00043363842 -0.00041941795 -0.00047719799 -343.93444 0 Loop time of 0.503681 on 1 procs for 730 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.9317968 -343.934436285 -343.934436285 Force two-norm initial, final = 0.958887 9.52436e-07 Force max component initial, final = 0.663983 5.90476e-07 Final line search alpha, max atom move = 1 5.90476e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37061 | 0.37061 | 0.37061 | 0.0 | 73.58 Neigh | 0.037397 | 0.037397 | 0.037397 | 0.0 | 7.42 Comm | 0.03283 | 0.03283 | 0.03283 | 0.0 | 6.52 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.06 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.16 Other | | 0.06175 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1129906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129906 -343.88082 -343.88082 387.62518 -4.9828547 551.68591 616.17248 -343.88082 0 1130000 -343.88404 -343.88404 -7.3211984 -0.51658723 -3.0223747 -18.424633 -343.88404 0 1130100 -343.88406 -343.88406 -0.052482367 1.5836322 -4.6731476 2.9320683 -343.88406 0 1130200 -343.88406 -343.88406 0.17529187 0.68099544 -0.25412582 0.09900599 -343.88406 0 1130300 -343.88406 -343.88406 -0.01269252 -0.065842508 0.039055365 -0.011290417 -343.88406 0 1130400 -343.88406 -343.88406 -5.3748604e-05 0.0018722547 0.0014082559 -0.0034417564 -343.88406 0 1130422 -343.88406 -343.88406 -0.0035836054 0.0029369988 0.0055177873 -0.019205602 -343.88406 0 Loop time of 0.270997 on 1 procs for 516 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 = -343.880819842 -343.884058448 -343.884058448 Force two-norm initial, final = 1.04745 2.57851e-05 Force max component initial, final = 0.762596 2.37715e-05 Final line search alpha, max atom move = 1 2.37715e-05 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19706 | 0.19706 | 0.19706 | 0.0 | 72.72 Neigh | 0.026862 | 0.026862 | 0.026862 | 0.0 | 9.91 Comm | 0.012343 | 0.012343 | 0.012343 | 0.0 | 4.55 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.09 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.19 Other | | 0.03397 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1130422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130422 -343.82063 -343.82063 333.91178 -75.952989 499.43988 578.24845 -343.82063 0 1130500 -343.82344 -343.82344 13.006203 13.127418 22.758979 3.1322116 -343.82344 0 1130600 -343.82349 -343.82349 -6.0996773 -3.9108335 -11.437507 -2.9506916 -343.82349 0 1130700 -343.82349 -343.82349 0.19816072 0.17221283 0.40706686 0.015202478 -343.82349 0 1130800 -343.82349 -343.82349 0.1390462 0.8371189 0.37571135 -0.79569165 -343.82349 0 1130900 -343.82349 -343.82349 -0.042904367 0.027378844 -0.15151557 -0.0045763717 -343.82349 0 1131000 -343.82349 -343.82349 -0.0050225515 -0.023365769 0.018589532 -0.010291417 -343.82349 0 1131100 -343.82349 -343.82349 -0.010010642 -0.0055678869 -0.012799409 -0.011664629 -343.82349 0 1131200 -343.82349 -343.82349 5.0612771e-05 4.9508378e-05 4.7037819e-05 5.5292115e-05 -343.82349 0 1131300 -343.82349 -343.82349 1.6477066e-07 1.7394782e-07 1.6224844e-07 1.5811571e-07 -343.82349 0 1131400 -343.82349 -343.82349 3.0613622e-09 7.6428059e-09 -2.1746711e-09 3.7159519e-09 -343.82349 0 1131446 -343.82349 -343.82349 3.1990068e-09 1.3963455e-09 3.1349654e-09 5.0657096e-09 -343.82349 0 Loop time of 0.517759 on 1 procs for 1024 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 = -343.82063019 -343.82349487 -343.82349487 Force two-norm initial, final = 0.972611 8.43474e-12 Force max component initial, final = 0.715883 6.27178e-12 Final line search alpha, max atom move = 1 6.27178e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39226 | 0.39226 | 0.39226 | 0.0 | 75.76 Neigh | 0.035855 | 0.035855 | 0.035855 | 0.0 | 6.93 Comm | 0.02229 | 0.02229 | 0.02229 | 0.0 | 4.31 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.05 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.20 Other | | 0.06602 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 121 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131446 -343.75974 -343.75974 214.11736 -196.51599 379.25729 459.61077 -343.75974 0 1131500 -343.76159 -343.76159 -2.3636573 40.149258 -21.764626 -25.475604 -343.76159 0 1131600 -343.76164 -343.76164 0.76307282 1.305993 -0.18471811 1.1679436 -343.76164 0 1131700 -343.76164 -343.76164 0.0099292658 0.09874562 -0.032347635 -0.036610188 -343.76164 0 1131800 -343.76164 -343.76164 -0.15374916 -0.14821369 -0.21799389 -0.095039903 -343.76164 0 1131900 -343.76164 -343.76164 0.0095721988 0.00358358 0.033307772 -0.0081747561 -343.76164 0 1131959 -343.76164 -343.76164 -0.015031053 0.013199886 -0.027211135 -0.031081911 -343.76164 0 Loop time of 0.268913 on 1 procs for 513 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 = -343.759743637 -343.761642373 -343.761642373 Force two-norm initial, final = 0.793845 5.57306e-05 Force max component initial, final = 0.569168 3.84903e-05 Final line search alpha, max atom move = 1 3.84903e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19732 | 0.19732 | 0.19732 | 0.0 | 73.38 Neigh | 0.024614 | 0.024614 | 0.024614 | 0.0 | 9.15 Comm | 0.01176 | 0.01176 | 0.01176 | 0.0 | 4.37 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.08 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.17 Other | | 0.03454 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1131959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131959 -343.70715 -343.70715 80.636767 -282.72505 216.04227 308.59308 -343.70715 0 1132000 -343.70803 -343.70803 2.8392473 3.9403918 3.0104597 1.5668903 -343.70803 0 1132100 -343.70807 -343.70807 -2.6062258 2.6986491 -5.7407891 -4.7765375 -343.70807 0 1132200 -343.70808 -343.70808 0.099199219 0.25483517 0.85348523 -0.81072274 -343.70808 0 1132300 -343.70808 -343.70808 0.52239229 0.64648676 0.27396244 0.64672767 -343.70808 0 1132400 -343.70808 -343.70808 0.044505104 0.044077615 0.078818164 0.010619535 -343.70808 0 1132500 -343.70808 -343.70808 0.005438462 -0.038579621 0.025996985 0.028898022 -343.70808 0 1132600 -343.70808 -343.70808 -0.0064127789 -0.0094256774 -0.0050498803 -0.004762779 -343.70808 0 1132647 -343.70808 -343.70808 0.0036447653 -0.00084205395 0.0009992186 0.010777131 -343.70808 0 Loop time of 0.364932 on 1 procs for 688 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 = -343.707152756 -343.708077425 -343.708077425 Force two-norm initial, final = 0.593569 1.52379e-05 Force max component initial, final = 0.382228 1.33474e-05 Final line search alpha, max atom move = 1 1.33474e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28136 | 0.28136 | 0.28136 | 0.0 | 77.10 Neigh | 0.017989 | 0.017989 | 0.017989 | 0.0 | 4.93 Comm | 0.015374 | 0.015374 | 0.015374 | 0.0 | 4.21 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.04 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.21 Other | | 0.0493 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1132647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132647 -343.66779 -343.66779 -12.488435 -282.043 64.945096 179.6326 -343.66779 0 1132700 -343.66808 -343.66808 -0.086955648 9.7113138 -5.2621405 -4.7100402 -343.66808 0 1132800 -343.66809 -343.66809 -1.0597954 -1.6830883 -0.99369918 -0.50259868 -343.66809 0 1132900 -343.66809 -343.66809 0.19183113 0.44129698 0.18492484 -0.050728444 -343.66809 0 1133000 -343.66809 -343.66809 0.01290332 -0.41797272 0.27452052 0.18216216 -343.66809 0 1133100 -343.66809 -343.66809 -0.024734932 -0.018031513 -0.018621352 -0.037551929 -343.66809 0 1133200 -343.66809 -343.66809 0.061779808 0.057196733 0.069866303 0.05827639 -343.66809 0 1133239 -343.66809 -343.66809 0.00060874584 0.0093694671 0.022724454 -0.030267683 -343.66809 0 Loop time of 0.44234 on 1 procs for 592 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.667787578 -343.668091201 -343.668091201 Force two-norm initial, final = 0.426177 4.93656e-05 Force max component initial, final = 0.34937 3.74872e-05 Final line search alpha, max atom move = 1 3.74872e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34263 | 0.34263 | 0.34263 | 0.0 | 77.46 Neigh | 0.016178 | 0.016178 | 0.016178 | 0.0 | 3.66 Comm | 0.012398 | 0.012398 | 0.012398 | 0.0 | 2.80 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.13 Other | | 0.07042 | | | 15.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1133239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133239 -343.64239 -343.64239 -41.815684 -206.55362 -22.651429 103.75799 -343.64239 0 1133300 -343.64248 -343.64248 -0.86589474 -0.75892945 -0.98232688 -0.8564279 -343.64248 0 1133400 -343.64249 -343.64249 0.1893372 0.51224032 0.1570216 -0.10125034 -343.64249 0 1133500 -343.64249 -343.64249 0.29923137 0.56707741 0.1715645 0.15905219 -343.64249 0 1133600 -343.64249 -343.64249 0.0017989127 0.50816859 -0.20497888 -0.29779297 -343.64249 0 1133700 -343.64249 -343.64249 -0.027952061 -0.0095245183 -0.053774603 -0.020557063 -343.64249 0 1133800 -343.64249 -343.64249 -0.022964579 -0.017442731 -0.017311498 -0.034139508 -343.64249 0 1133900 -343.64249 -343.64249 -0.051231092 -0.045158328 -0.032381695 -0.076153253 -343.64249 0 1134000 -343.64249 -343.64249 -0.0018357556 -0.010895527 -0.0028061073 0.0081943672 -343.64249 0 1134100 -343.64249 -343.64249 0.00011150678 0.0001451041 5.7207201e-05 0.00013220905 -343.64249 0 1134159 -343.64249 -343.64249 -2.3039289e-06 -5.3326238e-06 -7.5989254e-07 -8.1927036e-07 -343.64249 0 Loop time of 0.428203 on 1 procs for 920 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.64239217 -343.642485302 -343.642485302 Force two-norm initial, final = 0.289337 7.97223e-09 Force max component initial, final = 0.255858 6.60631e-09 Final line search alpha, max atom move = 1 6.60631e-09 Iterations, force evaluations = 920 1839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34267 | 0.34267 | 0.34267 | 0.0 | 80.02 Neigh | 0.0081942 | 0.0081942 | 0.0081942 | 0.0 | 1.91 Comm | 0.017364 | 0.017364 | 0.017364 | 0.0 | 4.06 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.06 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.20 Other | | 0.05884 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1134159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134159 -343.63186 -343.63186 -20.016806 -91.176772 -32.773003 63.899359 -343.63186 0 1134200 -343.63188 -343.63188 -0.65353124 -0.51508093 -0.51713612 -0.92837668 -343.63188 0 1134300 -343.63188 -343.63188 0.15243522 0.29487882 0.07174209 0.09068476 -343.63188 0 1134400 -343.63188 -343.63188 0.13728608 0.087250264 0.11069053 0.21391745 -343.63188 0 1134500 -343.63188 -343.63188 0.11490492 0.27926985 0.019774301 0.045670614 -343.63188 0 1134600 -343.63188 -343.63188 0.0038494874 0.00094353615 0.00015535459 0.010449572 -343.63188 0 1134619 -343.63188 -343.63188 -0.008028478 -0.0030928111 -0.0074157939 -0.013576829 -343.63188 0 Loop time of 0.22328 on 1 procs for 460 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.631860962 -343.631881435 -343.631881435 Force two-norm initial, final = 0.14423 2.17117e-05 Force max component initial, final = 0.112936 1.68155e-05 Final line search alpha, max atom move = 1 1.68155e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17718 | 0.17718 | 0.17718 | 0.0 | 79.35 Neigh | 0.0055513 | 0.0055513 | 0.0055513 | 0.0 | 2.49 Comm | 0.0091853 | 0.0091853 | 0.0091853 | 0.0 | 4.11 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.06 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.21 Other | | 0.03077 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1134619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134619 -343.63729 -343.63729 41.827916 54.628624 22.797049 48.058074 -343.63729 0 1134700 -343.63729 -343.63729 3.3799456 2.4530565 1.863028 5.8237523 -343.63729 0 1134800 -343.63729 -343.63729 -0.020994628 -0.21625228 -0.043050502 0.1963189 -343.63729 0 1134900 -343.63729 -343.63729 0.034012299 0.06412472 0.026500235 0.01141194 -343.63729 0 1135000 -343.63729 -343.63729 -0.011383485 -0.012576435 -0.0092147668 -0.012359252 -343.63729 0 1135100 -343.63729 -343.63729 -3.0591934e-05 -1.5201387e-05 -4.1513854e-05 -3.5060562e-05 -343.63729 0 1135125 -343.63729 -343.63729 2.6604194e-05 -3.9715714e-05 9.3704072e-05 2.5824225e-05 -343.63729 0 Loop time of 0.236794 on 1 procs for 506 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.637285689 -343.637294379 -343.637294379 Force two-norm initial, final = 0.094726 1.34186e-07 Force max component initial, final = 0.0676641 1.16069e-07 Final line search alpha, max atom move = 1 1.16069e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1891 | 0.1891 | 0.1891 | 0.0 | 79.86 Neigh | 0.0042617 | 0.0042617 | 0.0042617 | 0.0 | 1.80 Comm | 0.009881 | 0.009881 | 0.009881 | 0.0 | 4.17 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.06 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.22 Other | | 0.03288 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1135125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135125 -343.65798 -343.65798 75.168298 177.82384 38.276674 9.4043796 -343.65798 0 1135200 -343.658 -343.658 -0.32120435 -0.2289935 -0.046642977 -0.68797656 -343.658 0 1135300 -343.658 -343.658 -0.19008149 -0.40794054 -0.027489129 -0.13481479 -343.658 0 1135400 -343.658 -343.658 -0.23850552 -0.46899068 0.074453419 -0.32097931 -343.658 0 1135500 -343.658 -343.658 0.028283032 0.028886526 0.028470331 0.027492239 -343.658 0 1135600 -343.658 -343.658 0.00071210243 0.0014848627 -0.0078149288 0.0084663734 -343.658 0 1135700 -343.658 -343.658 0.00078122578 0.0024367887 0.00030337961 -0.000396491 -343.658 0 1135800 -343.658 -343.658 0.0002003618 -0.0006981761 0.00014815923 0.0011511023 -343.658 0 1135900 -343.658 -343.658 3.7354829e-08 4.4819046e-08 7.3294869e-08 -6.0494283e-09 -343.658 0 Loop time of 0.363557 on 1 procs for 775 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 = -343.657975282 -343.658002663 -343.658002663 Force two-norm initial, final = 0.226204 7.43496e-09 Force max component initial, final = 0.220264 1.46299e-09 Final line search alpha, max atom move = 1 1.46299e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29293 | 0.29293 | 0.29293 | 0.0 | 80.57 Neigh | 0.0027578 | 0.0027578 | 0.0027578 | 0.0 | 0.76 Comm | 0.01535 | 0.01535 | 0.01535 | 0.0 | 4.22 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.08 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.23 Other | | 0.05138 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1135900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135900 -343.69279 -343.69279 64.844174 267.70575 -16.969249 -56.20398 -343.69279 0 1136000 -343.69291 -343.69291 0.53072143 0.34077781 0.57397867 0.67740781 -343.69291 0 1136100 -343.69291 -343.69291 0.061564458 0.10797058 -0.061994279 0.13871708 -343.69291 0 1136200 -343.69291 -343.69291 0.026137443 -0.0088772135 0.035795466 0.051494075 -343.69291 0 1136300 -343.69291 -343.69291 -0.019403083 -0.01603642 -0.01579267 -0.026380159 -343.69291 0 1136380 -343.69291 -343.69291 -2.249936e-05 -0.00048499878 0.00030314172 0.00011435898 -343.69291 0 Loop time of 0.23425 on 1 procs for 480 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 = -343.692786087 -343.692911627 -343.692911627 Force two-norm initial, final = 0.341739 9.40159e-07 Force max component initial, final = 0.331619 6.00687e-07 Final line search alpha, max atom move = 1 6.00687e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18674 | 0.18674 | 0.18674 | 0.0 | 79.72 Neigh | 0.0049489 | 0.0049489 | 0.0049489 | 0.0 | 2.11 Comm | 0.0098965 | 0.0098965 | 0.0098965 | 0.0 | 4.22 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.04 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.21 Other | | 0.03208 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1136380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136380 -343.74093 -343.74093 -23.019927 272.03518 -157.94426 -183.1507 -343.74093 0 1136400 -343.74142 -343.74142 24.945464 49.771931 23.628017 1.4364427 -343.74142 0 1136500 -343.74145 -343.74145 -0.28206767 0.070440516 -0.25180237 -0.66484116 -343.74145 0 1136600 -343.74145 -343.74145 0.68904086 0.97612542 0.058741512 1.0322557 -343.74145 0 1136700 -343.74145 -343.74145 0.0002465408 0.0028815501 -0.021453688 0.019311761 -343.74145 0 1136800 -343.74145 -343.74145 1.24224e-06 1.0527717e-05 -9.3560581e-06 2.5550616e-06 -343.74145 0 1136900 -343.74145 -343.74145 -7.4401202e-07 -9.4963293e-08 -1.7617631e-07 -1.9608965e-06 -343.74145 0 1136933 -343.74145 -343.74145 6.7409492e-07 5.9041227e-07 1.3869508e-06 4.4921727e-08 -343.74145 0 Loop time of 0.275072 on 1 procs for 553 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 = -343.740928394 -343.741447646 -343.741447646 Force two-norm initial, final = 0.458772 1.90459e-09 Force max component initial, final = 0.337 1.71847e-09 Final line search alpha, max atom move = 1 1.71847e-09 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21484 | 0.21484 | 0.21484 | 0.0 | 78.10 Neigh | 0.011559 | 0.011559 | 0.011559 | 0.0 | 4.20 Comm | 0.011551 | 0.011551 | 0.011551 | 0.0 | 4.20 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.07 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.20 Other | | 0.0364 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1136933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136933 -343.79821 -343.79821 -163.80192 182.41155 -331.29386 -342.52343 -343.79821 0 1137000 -343.79948 -343.79948 -28.778227 5.6174357 -46.989021 -44.963097 -343.79948 0 1137100 -343.79949 -343.79949 -0.28463514 0.20980679 -0.45687317 -0.60683902 -343.79949 0 1137200 -343.79949 -343.79949 -0.30452842 -0.20651523 -0.33768321 -0.36938683 -343.79949 0 1137300 -343.79949 -343.79949 0.34757308 0.31943433 0.82632931 -0.1030444 -343.79949 0 1137400 -343.79949 -343.79949 0.032212596 0.033104779 -0.13772737 0.20126038 -343.79949 0 1137500 -343.79949 -343.79949 0.094241398 0.15285248 0.026037526 0.10383419 -343.79949 0 1137600 -343.79949 -343.79949 0.006800526 -0.0035945839 0.0066600039 0.017336158 -343.79949 0 1137700 -343.79949 -343.79949 0.002185735 -0.010840516 0.020690395 -0.0032926737 -343.79949 0 1137800 -343.79949 -343.79949 0.00061169631 0.00048533427 0.0007153531 0.00063440155 -343.79949 0 1137900 -343.79949 -343.79949 3.2033374e-07 -4.4451099e-06 -1.970341e-07 5.6031452e-06 -343.79949 0 1137992 -343.79949 -343.79949 -1.677746e-07 -1.1482491e-07 -1.8005887e-07 -2.0844002e-07 -343.79949 0 Loop time of 0.53343 on 1 procs for 1059 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.798207701 -343.799494152 -343.799494152 Force two-norm initial, final = 0.646748 3.70008e-10 Force max component initial, final = 0.424311 2.58207e-10 Final line search alpha, max atom move = 1 2.58207e-10 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4237 | 0.4237 | 0.4237 | 0.0 | 79.43 Neigh | 0.016913 | 0.016913 | 0.016913 | 0.0 | 3.17 Comm | 0.021578 | 0.021578 | 0.021578 | 0.0 | 4.05 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.06 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.20 Other | | 0.06984 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1137992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137992 -343.85588 -343.85588 -298.48533 51.679931 -470.35717 -476.77875 -343.85588 0 1138000 -343.85772 -343.85772 64.750525 128.11361 -13.162148 79.30011 -343.85772 0 1138100 -343.85804 -343.85804 -5.0691692 6.8544055 -7.813093 -14.24882 -343.85804 0 1138200 -343.85804 -343.85804 0.28450403 -0.057422283 0.53609387 0.3748405 -343.85804 0 1138300 -343.85804 -343.85804 -0.058909991 -0.35847718 0.28935411 -0.1076069 -343.85804 0 1138400 -343.85804 -343.85804 -0.0011358796 0.070054381 0.12113051 -0.19459253 -343.85804 0 1138499 -343.85804 -343.85804 -0.0035733343 -0.0020488428 -0.0036982717 -0.0049728886 -343.85804 0 Loop time of 0.348117 on 1 procs for 507 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.855880349 -343.858043262 -343.858043262 Force two-norm initial, final = 0.851169 1.03333e-05 Force max component initial, final = 0.590542 6.15877e-06 Final line search alpha, max atom move = 1 6.15877e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23451 | 0.23451 | 0.23451 | 0.0 | 67.37 Neigh | 0.025146 | 0.025146 | 0.025146 | 0.0 | 7.22 Comm | 0.038883 | 0.038883 | 0.038883 | 0.0 | 11.17 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.05 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.15 Other | | 0.04888 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138499 -343.90528 -343.90528 -352.2016 -15.215668 -516.75738 -524.63175 -343.90528 0 1138500 -343.90542 -343.90542 61.157697 295.90948 -88.394657 -24.041733 -343.90542 0 1138600 -343.90778 -343.90778 -15.063364 -1.3373067 -29.658241 -14.194546 -343.90778 0 1138700 -343.9078 -343.9078 -0.24905001 -0.21809112 -0.39837408 -0.13068483 -343.9078 0 1138800 -343.9078 -343.9078 -0.01729294 0.037052334 -0.095532217 0.0066010628 -343.9078 0 1138900 -343.9078 -343.9078 -0.00072414591 0.0015055445 -0.0020100518 -0.0016679305 -343.9078 0 1139000 -343.9078 -343.9078 -0.00019273644 0.00059012956 -0.0013510518 0.00018271291 -343.9078 0 1139040 -343.9078 -343.9078 -0.0015171021 -0.00091390641 -0.0013231997 -0.0023142004 -343.9078 0 Loop time of 0.309469 on 1 procs for 541 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 = -343.905282426 -343.907796451 -343.907796451 Force two-norm initial, final = 0.932303 3.94627e-06 Force max component initial, final = 0.649659 2.86528e-06 Final line search alpha, max atom move = 1 2.86528e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22676 | 0.22676 | 0.22676 | 0.0 | 73.28 Neigh | 0.030396 | 0.030396 | 0.030396 | 0.0 | 9.82 Comm | 0.013512 | 0.013512 | 0.013512 | 0.0 | 4.37 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.05 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.18 Other | | 0.03807 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 106 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 : 1139040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139040 -343.94032 -343.94032 -317.89038 25.845595 -497.93085 -481.58589 -343.94032 0 1139100 -343.94243 -343.94243 -4.1433268 -16.733629 -13.351169 17.654818 -343.94243 0 1139200 -343.94247 -343.94247 0.60405461 0.54472627 1.0060591 0.26137851 -343.94247 0 1139300 -343.94247 -343.94247 0.14638712 0.1686207 0.14830268 0.12223797 -343.94247 0 1139400 -343.94247 -343.94247 -0.070749679 -0.077647621 -0.053509073 -0.081092343 -343.94247 0 1139500 -343.94247 -343.94247 0.014088341 0.027253767 0.015812338 -0.00080108273 -343.94247 0 1139600 -343.94247 -343.94247 0.0043677358 0.0059039786 0.0021826549 0.0050165738 -343.94247 0 1139700 -343.94247 -343.94247 0.00072552868 0.00098524033 0.00048115166 0.00071019406 -343.94247 0 1139800 -343.94247 -343.94247 2.2006861e-05 2.2445585e-05 2.0751572e-05 2.2823426e-05 -343.94247 0 1139900 -343.94247 -343.94247 -1.3520115e-09 -1.3711584e-09 -5.3711536e-09 2.6862776e-09 -343.94247 0 1139935 -343.94247 -343.94247 5.3306236e-09 1.0029802e-08 3.1334224e-09 2.8286468e-09 -343.94247 0 Loop time of 0.460154 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.94031545 -343.942470619 -343.942470619 Force two-norm initial, final = 0.87589 1.41309e-11 Force max component initial, final = 0.616427 1.24103e-11 Final line search alpha, max atom move = 1 1.24103e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35682 | 0.35682 | 0.35682 | 0.0 | 77.54 Neigh | 0.024931 | 0.024931 | 0.024931 | 0.0 | 5.42 Comm | 0.018664 | 0.018664 | 0.018664 | 0.0 | 4.06 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.06 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.20 Other | | 0.05854 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1139935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139935 -343.95578 -343.95578 -212.77981 175.27054 -453.74241 -359.86755 -343.95578 0 1140000 -343.95711 -343.95711 -3.1616211 -0.33739682 -4.3144135 -4.8330531 -343.95711 0 1140100 -343.95714 -343.95714 1.1657498 1.2165441 1.0984643 1.182241 -343.95714 0 1140200 -343.95714 -343.95714 -0.9538106 0.15506728 -0.20771429 -2.8087848 -343.95714 0 1140300 -343.95714 -343.95714 -0.57333648 -0.6493837 -0.47616975 -0.59445597 -343.95714 0 1140400 -343.95714 -343.95714 -0.45776853 -0.42694504 -0.50793297 -0.43842756 -343.95714 0 1140500 -343.95714 -343.95714 -0.051090248 -0.001939932 -0.081322531 -0.070008282 -343.95714 0 1140600 -343.95714 -343.95714 -0.067108762 -0.015833101 -0.13218753 -0.053305651 -343.95714 0 1140700 -343.95714 -343.95714 -0.00021890453 -0.0016671452 0.013403004 -0.012392572 -343.95714 0 1140800 -343.95714 -343.95714 -0.00016505141 0.0001083671 -0.00081540865 0.00021188733 -343.95714 0 1140869 -343.95714 -343.95714 -5.6087526e-06 -1.9957162e-05 2.2560216e-05 -1.9429312e-05 -343.95714 0 Loop time of 0.47501 on 1 procs for 934 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 = -343.955782624 -343.957140418 -343.957140418 Force two-norm initial, final = 0.760312 4.44662e-08 Force max component initial, final = 0.561584 2.79296e-08 Final line search alpha, max atom move = 1 2.79296e-08 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3708 | 0.3708 | 0.3708 | 0.0 | 78.06 Neigh | 0.022292 | 0.022292 | 0.022292 | 0.0 | 4.69 Comm | 0.01988 | 0.01988 | 0.01988 | 0.0 | 4.19 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.05 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.20 Other | | 0.06083 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1140869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140869 -343.94594 -343.94594 -7.1466213 443.12387 -383.89401 -80.669722 -343.94594 0 1140900 -343.94662 -343.94662 3.4241434 6.0777921 6.9041195 -2.7094814 -343.94662 0 1141000 -343.94665 -343.94665 -2.7605827 2.0751518 -5.7178834 -4.6390163 -343.94665 0 1141100 -343.94665 -343.94665 1.510434 1.9811851 0.88831348 1.6618034 -343.94665 0 1141200 -343.94666 -343.94666 0.41501535 0.17808764 0.079677631 0.98728076 -343.94666 0 1141300 -343.94666 -343.94666 -0.82794031 -0.92083027 -0.92584259 -0.63714806 -343.94666 0 1141387 -343.94666 -343.94666 -0.083379384 -0.084269254 -0.047970773 -0.11789812 -343.94666 0 Loop time of 0.295191 on 1 procs for 518 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 = -343.945942207 -343.946655282 -343.946655282 Force two-norm initial, final = 0.736699 0.00019317 Force max component initial, final = 0.548351 0.000145904 Final line search alpha, max atom move = 1 0.000145904 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21834 | 0.21834 | 0.21834 | 0.0 | 73.97 Neigh | 0.025066 | 0.025066 | 0.025066 | 0.0 | 8.49 Comm | 0.013771 | 0.013771 | 0.013771 | 0.0 | 4.67 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.04 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.22 Other | | 0.03724 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1141387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141387 -343.90487 -343.90487 258.7118 722.45621 -294.62786 348.30705 -343.90487 0 1141400 -343.90693 -343.90693 -21.962738 44.083498 8.4019139 -118.37362 -343.90693 0 1141500 -343.90717 -343.90717 2.8818027 4.1390514 -1.5694685 6.0758251 -343.90717 0 1141600 -343.90719 -343.90719 -0.23720765 -3.4642072 5.2691965 -2.5166123 -343.90719 0 1141700 -343.90719 -343.90719 -0.57853255 -1.1460398 0.58982241 -1.1793803 -343.90719 0 1141800 -343.90719 -343.90719 -0.31226011 -0.49328669 -0.17298078 -0.27051287 -343.90719 0 1141900 -343.90719 -343.90719 -0.4038813 -0.27483649 -0.59186635 -0.34494106 -343.90719 0 1142000 -343.90719 -343.90719 -0.16674951 -0.10740095 -0.22835198 -0.16449559 -343.90719 0 1142100 -343.90719 -343.90719 0.85257914 0.95151304 0.59041265 1.0158117 -343.90719 0 1142200 -343.90719 -343.90719 0.011735981 0.018808535 -0.035472197 0.051871604 -343.90719 0 1142300 -343.90719 -343.90719 0.00062893973 -0.0089103028 -0.02513382 0.035930942 -343.90719 0 1142334 -343.90719 -343.90719 0.0014375193 0.0055877132 0.0049107018 -0.0061858572 -343.90719 0 Loop time of 0.480028 on 1 procs for 947 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.904868493 -343.907190775 -343.907190775 Force two-norm initial, final = 1.07188 2.97673e-05 Force max component initial, final = 0.89401 7.65587e-06 Final line search alpha, max atom move = 1 7.65587e-06 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36818 | 0.36818 | 0.36818 | 0.0 | 76.70 Neigh | 0.028718 | 0.028718 | 0.028718 | 0.0 | 5.98 Comm | 0.020702 | 0.020702 | 0.020702 | 0.0 | 4.31 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.08 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.19 Other | | 0.06111 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142334 -343.83628 -343.83628 413.81425 776.49241 -223.81892 688.76926 -343.83628 0 1142400 -343.84099 -343.84099 -35.524489 -13.85057 -73.851155 -18.871742 -343.84099 0 1142500 -343.8411 -343.8411 -0.51799817 0.70642762 -2.9575561 0.69713394 -343.8411 0 1142600 -343.8411 -343.8411 0.11511377 0.023889979 0.14109388 0.18035745 -343.8411 0 1142700 -343.8411 -343.8411 -0.34587911 -0.83665941 -0.34641663 0.14543872 -343.8411 0 1142800 -343.8411 -343.8411 -0.0040590099 -0.0027128305 -0.0040362557 -0.0054279435 -343.8411 0 1142900 -343.8411 -343.8411 -0.0028621979 0.001961783 0.0014551725 -0.012003549 -343.8411 0 1143000 -343.8411 -343.8411 -4.6394629e-05 4.297732e-05 4.6778903e-05 -0.00022894011 -343.8411 0 1143100 -343.8411 -343.8411 -2.3232535e-08 6.0871669e-08 -2.7846896e-08 -1.0272238e-07 -343.8411 0 1143200 -343.8411 -343.8411 -1.5080261e-08 -1.9206343e-08 3.8664103e-08 -6.4698544e-08 -343.8411 0 1143250 -343.8411 -343.8411 -3.9546418e-09 8.2959881e-11 -2.9892252e-09 -8.95766e-09 -343.8411 0 Loop time of 0.469962 on 1 procs for 916 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 = -343.836280097 -343.841099198 -343.841099198 Force two-norm initial, final = 1.34088 1.23707e-11 Force max component initial, final = 0.961064 1.10886e-11 Final line search alpha, max atom move = 1 1.10886e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35836 | 0.35836 | 0.35836 | 0.0 | 76.25 Neigh | 0.022992 | 0.022992 | 0.022992 | 0.0 | 4.89 Comm | 0.018903 | 0.018903 | 0.018903 | 0.0 | 4.02 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.06 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.18 Other | | 0.06858 | | | 14.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1143250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143250 -343.75285 -343.75285 385.59714 544.37418 -180.8412 793.25843 -343.75285 0 1143300 -343.75844 -343.75844 9.269368 -6.2588783 13.770572 20.29641 -343.75844 0 1143400 -343.75861 -343.75861 -4.157378 -7.458585 -7.8295859 2.816037 -343.75861 0 1143500 -343.75861 -343.75861 0.1326771 0.64475138 0.055005527 -0.30172562 -343.75861 0 1143600 -343.75861 -343.75861 0.049590224 -0.074389972 0.075421949 0.1477387 -343.75861 0 1143700 -343.75861 -343.75861 0.00045358398 -0.0028615773 -0.0018416514 0.0060639806 -343.75861 0 1143800 -343.75861 -343.75861 0.00013120911 0.00050250301 0.00039644773 -0.0005053234 -343.75861 0 1143900 -343.75861 -343.75861 -1.62454e-05 -1.8845702e-05 -1.8278682e-05 -1.1611816e-05 -343.75861 0 1144000 -343.75861 -343.75861 1.3787052e-07 5.0421701e-07 -2.325377e-07 1.4193225e-07 -343.75861 0 1144096 -343.75861 -343.75861 -1.9947175e-09 4.9347956e-10 -7.3984264e-09 9.2079442e-10 -343.75861 0 Loop time of 0.427806 on 1 procs for 846 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.752850234 -343.758613477 -343.758613477 Force two-norm initial, final = 1.2485 9.52227e-12 Force max component initial, final = 0.982133 9.16621e-12 Final line search alpha, max atom move = 1 9.16621e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32351 | 0.32351 | 0.32351 | 0.0 | 75.62 Neigh | 0.03405 | 0.03405 | 0.03405 | 0.0 | 7.96 Comm | 0.017319 | 0.017319 | 0.017319 | 0.0 | 4.05 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.05 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.18 Other | | 0.05199 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1144096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144096 -343.6594 -343.6594 226.55591 63.008049 -133.354 750.01369 -343.6594 0 1144100 -343.66001 -343.66001 -254.8761 -414.69401 -513.748 163.81372 -343.66001 0 1144200 -343.66419 -343.66419 -9.551318 -22.927154 45.522684 -51.249485 -343.66419 0 1144300 -343.66422 -343.66422 -3.4380651 -5.1907999 -3.3676591 -1.7557362 -343.66422 0 1144400 -343.66423 -343.66423 0.61270723 0.92013247 0.26282054 0.65516868 -343.66423 0 1144500 -343.66423 -343.66423 0.046418971 0.059429264 0.025316367 0.054511281 -343.66423 0 1144600 -343.66423 -343.66423 0.0067173057 0.011193288 0.00088665794 0.0080719715 -343.66423 0 1144700 -343.66423 -343.66423 0.000656828 0.0021187991 -0.00022724283 7.892776e-05 -343.66423 0 1144800 -343.66423 -343.66423 4.9427707e-07 3.1347818e-06 3.7586027e-06 -5.4105533e-06 -343.66423 0 1144896 -343.66423 -343.66423 2.8835191e-07 6.2917511e-07 2.6676832e-07 -3.0887687e-08 -343.66423 0 Loop time of 0.446965 on 1 procs for 800 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 = -343.659401257 -343.664227304 -343.664227304 Force two-norm initial, final = 0.987374 8.52286e-10 Force max component initial, final = 0.928881 7.79393e-10 Final line search alpha, max atom move = 1 7.79393e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33526 | 0.33526 | 0.33526 | 0.0 | 75.01 Neigh | 0.032188 | 0.032188 | 0.032188 | 0.0 | 7.20 Comm | 0.018822 | 0.018822 | 0.018822 | 0.0 | 4.21 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.05 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.20 Other | | 0.05959 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1144896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144896 -343.548 -343.548 24.281657 -485.75918 -103.8993 662.50345 -343.548 0 1144900 -343.54892 -343.54892 147.82673 501.30861 -520.79846 462.97004 -343.54892 0 1145000 -343.55171 -343.55171 1.8092382 3.1596473 -1.0720276 3.340095 -343.55171 0 1145100 -343.55174 -343.55174 6.2992077 4.5205297 5.7403992 8.6366942 -343.55174 0 1145200 -343.55174 -343.55174 0.18437611 0.04754986 0.12752629 0.37805219 -343.55174 0 1145300 -343.55174 -343.55174 0.026951249 0.009695414 0.0068727356 0.064285598 -343.55174 0 1145400 -343.55174 -343.55174 -0.0057602578 -0.0041230943 -0.012960802 -0.00019687721 -343.55174 0 1145500 -343.55174 -343.55174 -0.00027384261 0.000506653 0.0028832312 -0.0042114121 -343.55174 0 1145600 -343.55174 -343.55174 -9.9258771e-06 0.00024814546 -0.00043921408 0.00016129099 -343.55174 0 1145700 -343.55174 -343.55174 -6.3351009e-08 -5.5589513e-08 -7.5613451e-08 -5.8850064e-08 -343.55174 0 1145800 -343.55174 -343.55174 -1.0008617e-08 -5.351218e-09 -1.2559533e-08 -1.2115099e-08 -343.55174 0 1145876 -343.55174 -343.55174 -1.5147889e-09 -5.0251392e-09 -2.0227106e-09 2.5034831e-09 -343.55174 0 Loop time of 0.578213 on 1 procs for 980 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.547999878 -343.551739745 -343.551739745 Force two-norm initial, final = 1.05393 7.47633e-12 Force max component initial, final = 0.820632 6.22792e-12 Final line search alpha, max atom move = 1 6.22792e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45182 | 0.45182 | 0.45182 | 0.0 | 78.14 Neigh | 0.029074 | 0.029074 | 0.029074 | 0.0 | 5.03 Comm | 0.021075 | 0.021075 | 0.021075 | 0.0 | 3.64 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.06 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.18 Other | | 0.07487 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 1145876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145876 -343.41915 -343.41915 -82.917975 -787.14043 -105.54671 643.93321 -343.41915 0 1145900 -343.42255 -343.42255 -11.692493 16.722252 -90.376831 38.577101 -343.42255 0 1146000 -343.42279 -343.42279 10.55248 -0.18268791 3.2564265 28.583702 -343.42279 0 1146100 -343.4228 -343.4228 0.32873259 0.31946562 0.31926927 0.3474629 -343.4228 0 1146200 -343.4228 -343.4228 0.082031368 0.087983304 0.10768315 0.050427647 -343.4228 0 1146300 -343.4228 -343.4228 0.021436085 0.018532414 0.029710332 0.016065509 -343.4228 0 1146400 -343.4228 -343.4228 -0.00049487622 0.00027531434 -0.00017877688 -0.0015811661 -343.4228 0 1146500 -343.4228 -343.4228 -0.00015108002 9.999677e-05 -0.00054268605 -1.0550783e-05 -343.4228 0 1146582 -343.4228 -343.4228 -2.7893332e-05 -2.7944237e-05 -2.7886994e-05 -2.7848765e-05 -343.4228 0 Loop time of 0.428082 on 1 procs for 706 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.419152379 -343.422804356 -343.422804356 Force two-norm initial, final = 1.28673 5.99266e-08 Force max component initial, final = 0.975001 3.46377e-08 Final line search alpha, max atom move = 1 3.46377e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34002 | 0.34002 | 0.34002 | 0.0 | 79.43 Neigh | 0.024397 | 0.024397 | 0.024397 | 0.0 | 5.70 Comm | 0.01581 | 0.01581 | 0.01581 | 0.0 | 3.69 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.06 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.16 Other | | 0.04693 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1146582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146582 -343.28883 -343.28883 -45.007165 -740.89893 -102.69549 708.57292 -343.28883 0 1146600 -343.29246 -343.29246 85.584645 -5.7056012 189.30557 73.153968 -343.29246 0 1146700 -343.29288 -343.29288 -2.9387617 1.3276781 -5.4035063 -4.7404569 -343.29288 0 1146800 -343.2929 -343.2929 -2.3119133 -2.804721 -1.3071303 -2.8238888 -343.2929 0 1146900 -343.2929 -343.2929 0.035781547 0.082468768 0.072988756 -0.048112882 -343.2929 0 1147000 -343.2929 -343.2929 0.0068411243 0.0013856018 0.008840286 0.010297485 -343.2929 0 1147100 -343.2929 -343.2929 0.00029265245 0.001721729 0.0020759743 -0.002919746 -343.2929 0 1147200 -343.2929 -343.2929 1.4029474e-06 0.00024110098 9.9556857e-05 -0.00033644899 -343.2929 0 1147300 -343.2929 -343.2929 -0.0001561048 -0.00014611637 -0.00016034235 -0.00016185568 -343.2929 0 1147400 -343.2929 -343.2929 4.4878676e-08 2.0351351e-08 1.1436429e-07 -7.9610844e-11 -343.2929 0 1147500 -343.2929 -343.2929 -1.5484582e-08 -2.6168406e-08 -4.2367367e-09 -1.6048604e-08 -343.2929 0 1147563 -343.2929 -343.2929 1.2436448e-09 7.7400922e-09 1.8693259e-09 -5.8784837e-09 -343.2929 0 Loop time of 0.509744 on 1 procs for 981 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.288826525 -343.29289732 -343.29289732 Force two-norm initial, final = 1.29888 2.00488e-11 Force max component initial, final = 0.917652 9.59318e-12 Final line search alpha, max atom move = 1 9.59318e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39329 | 0.39329 | 0.39329 | 0.0 | 77.15 Neigh | 0.026646 | 0.026646 | 0.026646 | 0.0 | 5.23 Comm | 0.022216 | 0.022216 | 0.022216 | 0.0 | 4.36 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.07 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.19 Other | | 0.06625 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1147563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147563 -343.32269 -343.32269 -4.4946658 53.25614 109.05882 -175.79896 -343.32269 0 1147600 -343.32292 -343.32292 -8.4697675 -5.3368039 -6.8506997 -13.221799 -343.32292 0 1147700 -343.32294 -343.32294 0.45069914 0.51463193 0.60009424 0.23737125 -343.32294 0 1147800 -343.32294 -343.32294 -0.43255921 -0.40505423 0.21085303 -1.1034764 -343.32294 0 1147900 -343.32294 -343.32294 -0.075978497 -0.057191754 -0.064147199 -0.10659654 -343.32294 0 1148000 -343.32294 -343.32294 0.0019985942 0.0066029906 -0.0032501776 0.0026429694 -343.32294 0 1148018 -343.32294 -343.32294 0.0055716852 0.0097260615 0.0031418038 0.0038471902 -343.32294 0 Loop time of 0.266423 on 1 procs for 455 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.322694889 -343.322941624 -343.322941624 Force two-norm initial, final = 0.270856 1.36067e-05 Force max component initial, final = 0.217735 1.20457e-05 Final line search alpha, max atom move = 1 1.20457e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21055 | 0.21055 | 0.21055 | 0.0 | 79.03 Neigh | 0.011022 | 0.011022 | 0.011022 | 0.0 | 4.14 Comm | 0.0097094 | 0.0097094 | 0.0097094 | 0.0 | 3.64 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.04 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.17 Other | | 0.0346 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1148018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148018 -343.20304 -343.20304 23.066829 -562.97511 -91.224878 723.40047 -343.20304 0 1148100 -343.20693 -343.20693 25.234422 33.577087 35.589358 6.5368201 -343.20693 0 1148200 -343.20698 -343.20698 -1.2879406 -0.18364777 -1.8574569 -1.8227171 -343.20698 0 1148300 -343.20698 -343.20698 0.29714595 0.8486953 0.15242072 -0.10967817 -343.20698 0 1148400 -343.20698 -343.20698 -0.40217942 -0.33699919 -0.15972014 -0.70981891 -343.20698 0 1148500 -343.20698 -343.20698 -0.012922791 -0.02023487 -0.00092557586 -0.017607928 -343.20698 0 1148538 -343.20698 -343.20698 -0.019435585 -0.0010152242 -0.043004275 -0.014287257 -343.20698 0 Loop time of 0.302025 on 1 procs for 520 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 = -343.203043106 -343.206976231 -343.206976231 Force two-norm initial, final = 1.16621 5.88282e-05 Force max component initial, final = 0.895951 5.32584e-05 Final line search alpha, max atom move = 1 5.32584e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22451 | 0.22451 | 0.22451 | 0.0 | 74.34 Neigh | 0.025931 | 0.025931 | 0.025931 | 0.0 | 8.59 Comm | 0.015459 | 0.015459 | 0.015459 | 0.0 | 5.12 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.04 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.19 Other | | 0.03544 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1148538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148538 -343.1028 -343.1028 92.68756 -394.42578 -63.621356 736.10982 -343.1028 0 1148600 -343.10649 -343.10649 10.730362 10.077472 -18.616635 40.730249 -343.10649 0 1148700 -343.10661 -343.10661 -3.0273405 -2.9490276 -4.3162664 -1.8167276 -343.10661 0 1148800 -343.10663 -343.10663 2.352057 2.2147018 -1.7872318 6.6287011 -343.10663 0 1148900 -343.10663 -343.10663 0.015709337 0.0068812656 -0.010291624 0.050538369 -343.10663 0 1149000 -343.10663 -343.10663 0.0070077982 0.0081601646 0.013770383 -0.00090715286 -343.10663 0 1149100 -343.10663 -343.10663 0.0072321862 0.0093737141 0.0050311788 0.0072916656 -343.10663 0 1149200 -343.10663 -343.10663 0.00011973042 0.00014922506 -0.0011955888 0.001405555 -343.10663 0 1149300 -343.10663 -343.10663 -1.3173177e-05 -1.2489968e-05 -1.2692605e-05 -1.4336959e-05 -343.10663 0 1149400 -343.10663 -343.10663 4.3428903e-08 3.7504509e-08 -2.3126395e-08 1.1590859e-07 -343.10663 0 1149500 -343.10663 -343.10663 6.1256647e-09 3.4358582e-09 4.1404581e-09 1.0800678e-08 -343.10663 0 1149600 -343.10663 -343.10663 8.056315e-09 1.3212989e-08 6.2213093e-09 4.7346465e-09 -343.10663 0 1149623 -343.10663 -343.10663 2.3404461e-09 5.5792151e-09 5.2704961e-10 9.1507355e-10 -343.10663 0 Loop time of 0.547566 on 1 procs for 1085 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.102803064 -343.106629886 -343.106629886 Force two-norm initial, final = 1.06538 1.20743e-11 Force max component initial, final = 0.911748 6.91384e-12 Final line search alpha, max atom move = 1 6.91384e-12 Iterations, force evaluations = 1085 2169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4201 | 0.4201 | 0.4201 | 0.0 | 76.72 Neigh | 0.037212 | 0.037212 | 0.037212 | 0.0 | 6.80 Comm | 0.022729 | 0.022729 | 0.022729 | 0.0 | 4.15 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.06 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.19 Other | | 0.06619 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 148 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 : 1149623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149623 -343.02024 -343.02024 132.98099 -267.21152 -38.709705 704.86419 -343.02024 0 1149700 -343.02358 -343.02358 -2.8605698 -11.235388 -2.7771242 5.4308031 -343.02358 0 1149800 -343.02366 -343.02366 0.081367013 0.048563139 0.8880216 -0.6924837 -343.02366 0 1149900 -343.02367 -343.02367 -0.26226887 -0.45790761 -0.79869819 0.46979917 -343.02367 0 1150000 -343.02367 -343.02367 0.0094723585 0.0062969444 -0.0027183626 0.024838494 -343.02367 0 1150077 -343.02367 -343.02367 0.00095622889 0.0028927969 0.0030541556 -0.0030782658 -343.02367 0 Loop time of 0.265269 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 = -343.0202437 -343.023665409 -343.023665409 Force two-norm initial, final = 0.963035 1.24088e-05 Force max component initial, final = 0.873161 3.81254e-06 Final line search alpha, max atom move = 1 3.81254e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18855 | 0.18855 | 0.18855 | 0.0 | 71.08 Neigh | 0.034861 | 0.034861 | 0.034861 | 0.0 | 13.14 Comm | 0.01158 | 0.01158 | 0.01158 | 0.0 | 4.37 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.18 Other | | 0.02972 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 117 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 : 1150077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150077 -342.95629 -342.95629 151.67664 -159.7663 -19.752754 634.54898 -342.95629 0 1150100 -342.95875 -342.95875 -37.845298 31.036995 -91.498686 -53.074204 -342.95875 0 1150200 -342.95902 -342.95902 3.8330346 8.7541432 4.9292945 -2.184334 -342.95902 0 1150300 -342.95904 -342.95904 -0.13847035 -2.2308346 1.6006347 0.2147889 -342.95904 0 1150400 -342.95904 -342.95904 -0.033421112 0.010992725 0.66080414 -0.7720602 -342.95904 0 1150500 -342.95904 -342.95904 -0.0026199486 0.0011908747 -0.043629198 0.034578477 -342.95904 0 1150600 -342.95904 -342.95904 -0.00052343459 -0.00081363568 -0.00026304407 -0.00049362401 -342.95904 0 1150700 -342.95904 -342.95904 1.0068807e-07 1.4619862e-05 -2.2106445e-05 7.7886474e-06 -342.95904 0 1150800 -342.95904 -342.95904 -6.7841385e-07 -1.7264892e-05 1.2985202e-05 2.2444481e-06 -342.95904 0 1150900 -342.95904 -342.95904 -4.1465078e-10 -1.2242111e-09 -2.9180371e-10 2.7206249e-10 -342.95904 0 1151000 -342.95904 -342.95904 -1.7908159e-09 -1.2906871e-09 -1.6570779e-09 -2.4246827e-09 -342.95904 0 1151003 -342.95904 -342.95904 3.4696548e-10 7.1803669e-10 6.7696112e-10 -3.5410137e-10 -342.95904 0 Loop time of 0.481039 on 1 procs for 926 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 = -342.956285684 -342.959042498 -342.959042498 Force two-norm initial, final = 0.837022 1.95628e-12 Force max component initial, final = 0.786191 8.89926e-13 Final line search alpha, max atom move = 1 8.89926e-13 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3719 | 0.3719 | 0.3719 | 0.0 | 77.31 Neigh | 0.029966 | 0.029966 | 0.029966 | 0.0 | 6.23 Comm | 0.019379 | 0.019379 | 0.019379 | 0.0 | 4.03 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.06 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.18 Other | | 0.05864 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 116 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151003 -342.91078 -342.91078 133.56347 -93.989106 -10.46331 505.14281 -342.91078 0 1151100 -342.91255 -342.91255 -35.472559 -13.399886 -36.884825 -56.132967 -342.91255 0 1151200 -342.91257 -342.91257 -1.894085 -2.1654546 -1.6389316 -1.8778688 -342.91257 0 1151300 -342.91257 -342.91257 0.41659804 0.020151919 0.72328618 0.50635603 -342.91257 0 1151400 -342.91257 -342.91257 0.070608604 0.0048480645 0.067916499 0.13906125 -342.91257 0 1151500 -342.91257 -342.91257 -0.018211013 -0.038887395 -0.014513892 -0.0012317529 -342.91257 0 1151600 -342.91257 -342.91257 -0.00013416071 0.0028166834 -0.0020822281 -0.0011369374 -342.91257 0 1151666 -342.91257 -342.91257 -0.00033662353 0.00015830884 -0.0010940707 -7.4108726e-05 -342.91257 0 Loop time of 0.321314 on 1 procs for 663 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 = -342.910784125 -342.91256664 -342.91256664 Force two-norm initial, final = 0.658026 1.39166e-06 Force max component initial, final = 0.625977 1.35598e-06 Final line search alpha, max atom move = 1 1.35598e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24914 | 0.24914 | 0.24914 | 0.0 | 77.54 Neigh | 0.019793 | 0.019793 | 0.019793 | 0.0 | 6.16 Comm | 0.01299 | 0.01299 | 0.01299 | 0.0 | 4.04 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.04 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.18 Other | | 0.03868 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1151666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151666 -342.88192 -342.88192 90.571975 -59.109343 -7.7210037 338.54627 -342.88192 0 1151700 -342.88268 -342.88268 -3.2310722 -16.111734 1.2479144 5.1706029 -342.88268 0 1151800 -342.88274 -342.88274 -4.149623 0.076234383 -11.697475 -0.82762872 -342.88274 0 1151900 -342.88275 -342.88275 0.09789271 -0.38513652 0.94090283 -0.26208819 -342.88275 0 1152000 -342.88275 -342.88275 -0.11169078 -0.31954145 -0.079714587 0.06418369 -342.88275 0 1152100 -342.88275 -342.88275 0.098184497 -0.0033900905 0.14188688 0.15605671 -342.88275 0 1152200 -342.88275 -342.88275 0.026787276 0.044998073 0.024463054 0.0109007 -342.88275 0 1152300 -342.88275 -342.88275 0.0200772 0.0027542246 0.029760213 0.027717164 -342.88275 0 1152400 -342.88275 -342.88275 -0.0043172065 -0.0036671107 -0.0041144741 -0.0051700347 -342.88275 0 1152425 -342.88275 -342.88275 -6.2503522e-05 -0.00033807287 -2.0216953e-05 0.00017077925 -342.88275 0 Loop time of 0.412248 on 1 procs for 759 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.881920751 -342.882746223 -342.882746223 Force two-norm initial, final = 0.440584 1.46952e-06 Force max component initial, final = 0.419598 4.79152e-07 Final line search alpha, max atom move = 1 4.79152e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32567 | 0.32567 | 0.32567 | 0.0 | 79.00 Neigh | 0.019404 | 0.019404 | 0.019404 | 0.0 | 4.71 Comm | 0.015935 | 0.015935 | 0.015935 | 0.0 | 3.87 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.04 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.18 Other | | 0.05031 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1152425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152425 -342.86747 -342.86747 46.122501 -30.857813 -5.4033559 174.62867 -342.86747 0 1152500 -342.86772 -342.86772 2.9300821 12.076469 0.34511105 -3.6313337 -342.86772 0 1152600 -342.86773 -342.86773 0.67463482 0.90420903 -0.26640592 1.3861014 -342.86773 0 1152700 -342.86773 -342.86773 0.032888773 0.045541616 -0.0049311554 0.058055857 -342.86773 0 1152800 -342.86773 -342.86773 -0.077245637 -0.063005084 -0.081696019 -0.087035807 -342.86773 0 1152827 -342.86773 -342.86773 -3.4604727e-05 0.00019248826 0.00018222238 -0.00047852482 -342.86773 0 Loop time of 0.208213 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 = -342.867469108 -342.867726775 -342.867726775 Force two-norm initial, final = 0.228623 9.2203e-07 Force max component initial, final = 0.21646 5.9314e-07 Final line search alpha, max atom move = 1 5.9314e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15916 | 0.15916 | 0.15916 | 0.0 | 76.44 Neigh | 0.013035 | 0.013035 | 0.013035 | 0.0 | 6.26 Comm | 0.008853 | 0.008853 | 0.008853 | 0.0 | 4.25 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.05 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.19 Other | | 0.02666 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1152827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152827 -342.86602 -342.86602 5.6800723 -2.9744429 -0.39773351 20.412393 -342.86602 0 1152900 -342.86606 -342.86606 -1.6772645 3.345024 -2.1312133 -6.2456043 -342.86606 0 1153000 -342.86607 -342.86607 2.8921414 0.71416662 4.4005779 3.5616797 -342.86607 0 1153100 -342.86607 -342.86607 0.12649399 0.32310255 0.26539042 -0.20901102 -342.86607 0 1153200 -342.86607 -342.86607 -0.0036381318 -0.0083869219 -0.0020195789 -0.00050789451 -342.86607 0 1153300 -342.86607 -342.86607 0.00012525194 0.00066764974 -0.0007520867 0.00046019279 -342.86607 0 1153389 -342.86607 -342.86607 -1.929476e-06 -1.7500929e-06 -2.2563232e-06 -1.7820118e-06 -342.86607 0 Loop time of 0.301377 on 1 procs for 562 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 = -342.866018674 -342.866066286 -342.866066286 Force two-norm initial, final = 0.036988 4.5166e-09 Force max component initial, final = 0.0253035 2.79699e-09 Final line search alpha, max atom move = 1 2.79699e-09 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24368 | 0.24368 | 0.24368 | 0.0 | 80.85 Neigh | 0.00296 | 0.00296 | 0.00296 | 0.0 | 0.98 Comm | 0.012143 | 0.012143 | 0.012143 | 0.0 | 4.03 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.06 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.21 Other | | 0.04177 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1153389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153389 -342.87741 -342.87741 -33.570943 24.289225 4.9993591 -130.00141 -342.87741 0 1153400 -342.87753 -342.87753 24.53011 21.264895 27.342061 24.983373 -342.87753 0 1153500 -342.87757 -342.87757 1.8853124 4.8979164 -1.855692 2.6137129 -342.87757 0 1153600 -342.87757 -342.87757 -0.17753803 -0.24250002 -0.11079311 -0.17932095 -342.87757 0 1153700 -342.87758 -342.87758 -0.00084511317 0.036359821 0.058611146 -0.097506306 -342.87758 0 1153800 -342.87758 -342.87758 -0.0010135983 -0.0010765365 -0.00088053529 -0.0010837232 -342.87758 0 1153900 -342.87758 -342.87758 4.1913439e-06 5.654889e-06 4.5172616e-06 2.4018812e-06 -342.87758 0 1153941 -342.87758 -342.87758 1.6434882e-07 7.7653959e-08 2.3959382e-07 1.7579869e-07 -342.87758 0 Loop time of 0.313815 on 1 procs for 552 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.877407498 -342.877575174 -342.877575174 Force two-norm initial, final = 0.171251 4.01683e-10 Force max component initial, final = 0.161153 2.96994e-10 Final line search alpha, max atom move = 1 2.96994e-10 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24613 | 0.24613 | 0.24613 | 0.0 | 78.43 Neigh | 0.015537 | 0.015537 | 0.015537 | 0.0 | 4.95 Comm | 0.012524 | 0.012524 | 0.012524 | 0.0 | 3.99 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.05 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.23 Other | | 0.03875 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1153941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153941 -342.90283 -342.90283 -73.873388 51.6956 8.7168731 -282.03264 -342.90283 0 1154000 -342.90342 -342.90342 -2.9313312 -2.5755911 -5.799015 -0.4193875 -342.90342 0 1154100 -342.90345 -342.90345 -1.53636 -1.9102983 -1.5317949 -1.1669868 -342.90345 0 1154200 -342.90345 -342.90345 -0.22206249 -0.17596751 -0.2592162 -0.23100376 -342.90345 0 1154300 -342.90345 -342.90345 0.16865796 0.18517041 0.15253894 0.16826452 -342.90345 0 1154400 -342.90345 -342.90345 0.038066181 -0.049783373 0.1161213 0.047860621 -342.90345 0 1154500 -342.90345 -342.90345 0.0093886573 0.022525338 -0.0066026623 0.012243296 -342.90345 0 1154600 -342.90345 -342.90345 0.0082227816 -0.00017889504 0.019681597 0.0051656433 -342.90345 0 1154700 -342.90345 -342.90345 0.0011649136 0.026072709 -0.029593364 0.007015396 -342.90345 0 1154800 -342.90345 -342.90345 -7.6019007e-06 -0.00043025472 0.00031211628 9.5332744e-05 -342.90345 0 1154900 -342.90345 -342.90345 -3.0280037e-08 9.977385e-07 -4.593626e-07 -6.29216e-07 -342.90345 0 1155000 -342.90345 -342.90345 1.4098039e-08 -5.0695289e-10 2.4641943e-08 1.8159128e-08 -342.90345 0 1155100 -342.90345 -342.90345 -2.0662168e-09 -5.8102024e-09 -1.3804666e-09 9.9201864e-10 -342.90345 0 1155200 -342.90345 -342.90345 1.5180158e-09 -1.0299535e-10 2.8890574e-09 1.7679853e-09 -342.90345 0 1155220 -342.90345 -342.90345 2.6409975e-09 2.5388122e-09 2.7357742e-09 2.6484061e-09 -342.90345 0 Loop time of 0.726741 on 1 procs for 1279 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.902832055 -342.903450456 -342.903450456 Force two-norm initial, final = 0.367665 5.88996e-12 Force max component initial, final = 0.349599 3.39088e-12 Final line search alpha, max atom move = 1 3.39088e-12 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57559 | 0.57559 | 0.57559 | 0.0 | 79.20 Neigh | 0.016584 | 0.016584 | 0.016584 | 0.0 | 2.28 Comm | 0.03531 | 0.03531 | 0.03531 | 0.0 | 4.86 Output | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.07 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.17 Other | | 0.09749 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1155220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155220 -342.94407 -342.94407 -112.50436 83.129244 12.2798 -432.92211 -342.94407 0 1155300 -342.94546 -342.94546 0.80151734 -2.6347775 0.85677128 4.1825582 -342.94546 0 1155400 -342.94549 -342.94549 1.9238619 -1.1938714 5.1779066 1.7875504 -342.94549 0 1155500 -342.94549 -342.94549 -0.0243392 -0.018937006 -0.077421973 0.023341378 -342.94549 0 1155600 -342.94549 -342.94549 0.28200179 -0.3517753 0.92080485 0.2769758 -342.94549 0 1155700 -342.94549 -342.94549 8.3454089e-05 0.002395618 -0.0085592884 0.0064140327 -342.94549 0 1155720 -342.94549 -342.94549 -0.0035846109 -0.0033426198 -0.0035959063 -0.0038153067 -342.94549 0 Loop time of 0.29699 on 1 procs for 500 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.94406639 -342.945494062 -342.945494062 Force two-norm initial, final = 0.564412 8.2476e-06 Force max component initial, final = 0.536586 4.72916e-06 Final line search alpha, max atom move = 1 4.72916e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21468 | 0.21468 | 0.21468 | 0.0 | 72.29 Neigh | 0.032569 | 0.032569 | 0.032569 | 0.0 | 10.97 Comm | 0.013654 | 0.013654 | 0.013654 | 0.0 | 4.60 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.06 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.20 Other | | 0.03531 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1155720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155720 -343.00303 -343.00303 -135.34832 135.56138 19.551112 -561.15744 -343.00303 0 1155800 -343.00537 -343.00537 2.1514733 -3.5286689 -0.9707163 10.953805 -343.00537 0 1155900 -343.00542 -343.00542 -0.86607559 -0.73649104 -1.8029403 -0.058795429 -343.00542 0 1156000 -343.00543 -343.00543 0.65119735 0.77474439 0.41531186 0.76353579 -343.00543 0 1156100 -343.00543 -343.00543 -0.1254779 0.2259591 -0.5449515 -0.057441286 -343.00543 0 1156200 -343.00543 -343.00543 -0.10638438 -0.075446905 -0.14840881 -0.095297426 -343.00543 0 1156255 -343.00543 -343.00543 0.086269886 0.067233539 0.1110897 0.080486417 -343.00543 0 Loop time of 0.294135 on 1 procs for 535 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 = -343.003034594 -343.005425872 -343.005425872 Force two-norm initial, final = 0.738408 0.000219655 Force max component initial, final = 0.695423 0.000137648 Final line search alpha, max atom move = 1 0.000137648 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21072 | 0.21072 | 0.21072 | 0.0 | 71.64 Neigh | 0.036289 | 0.036289 | 0.036289 | 0.0 | 12.34 Comm | 0.013587 | 0.013587 | 0.013587 | 0.0 | 4.62 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.04 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.17 Other | | 0.03291 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156255 -343.08071 -343.08071 -122.17064 231.58004 36.022684 -634.11466 -343.08071 0 1156300 -343.0837 -343.0837 -17.891566 -33.88971 -0.39081401 -19.394173 -343.0837 0 1156400 -343.08378 -343.08378 -12.422304 -24.40064 -2.2378432 -10.628429 -343.08378 0 1156500 -343.0838 -343.0838 -0.26769477 -0.34134872 -0.18036178 -0.2813738 -343.0838 0 1156600 -343.0838 -343.0838 0.19066586 0.10437587 0.26492281 0.2026989 -343.0838 0 1156700 -343.0838 -343.0838 -0.049255421 -0.10745003 0.022230619 -0.062546847 -343.0838 0 1156800 -343.0838 -343.0838 -0.009612635 -0.013127506 -0.0019622999 -0.013748099 -343.0838 0 1156900 -343.0838 -343.0838 -0.0001856805 -0.0015716059 -0.00094070801 0.0019552724 -343.0838 0 1157000 -343.0838 -343.0838 -0.00019801195 -0.00030734568 -5.7646971e-05 -0.0002290432 -343.0838 0 1157075 -343.0838 -343.0838 1.0395967e-07 -1.1906395e-05 1.2462748e-05 -2.4447423e-07 -343.0838 0 Loop time of 0.439465 on 1 procs for 820 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.080706751 -343.083795726 -343.083795726 Force two-norm initial, final = 0.862301 2.19787e-08 Force max component initial, final = 0.785691 1.54398e-08 Final line search alpha, max atom move = 1 1.54398e-08 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33333 | 0.33333 | 0.33333 | 0.0 | 75.85 Neigh | 0.033917 | 0.033917 | 0.033917 | 0.0 | 7.72 Comm | 0.018223 | 0.018223 | 0.018223 | 0.0 | 4.15 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.05 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.19 Other | | 0.05294 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 120 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157075 -343.17641 -343.17641 -78.534755 359.85693 60.473217 -655.93441 -343.17641 0 1157100 -343.1795 -343.1795 48.439583 12.493446 79.836808 52.988496 -343.1795 0 1157200 -343.17982 -343.17982 10.012582 12.625202 18.26938 -0.85683714 -343.17982 0 1157300 -343.17985 -343.17985 0.62852517 -1.0271088 1.3283951 1.5842892 -343.17985 0 1157400 -343.17986 -343.17986 -0.12553007 -0.11811601 -0.095534317 -0.16293988 -343.17986 0 1157500 -343.17986 -343.17986 0.012889388 -0.01268751 -0.0068944284 0.058250101 -343.17986 0 1157522 -343.17986 -343.17986 0.0030369488 -0.01580872 -0.001274981 0.026194547 -343.17986 0 Loop time of 0.25226 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.176413597 -343.179855552 -343.179855552 Force two-norm initial, final = 0.953985 3.82994e-05 Force max component initial, final = 0.812581 3.24584e-05 Final line search alpha, max atom move = 1 3.24584e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17803 | 0.17803 | 0.17803 | 0.0 | 70.57 Neigh | 0.034838 | 0.034838 | 0.034838 | 0.0 | 13.81 Comm | 0.010898 | 0.010898 | 0.010898 | 0.0 | 4.32 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.04 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.18 Other | | 0.02793 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157522 -343.28861 -343.28861 -19.96316 505.79312 86.598397 -652.28099 -343.28861 0 1157600 -343.29214 -343.29214 41.535648 18.294831 35.437828 70.874285 -343.29214 0 1157700 -343.29222 -343.29222 -0.1074301 -1.3941917 2.4064403 -1.3345389 -343.29222 0 1157800 -343.29222 -343.29222 0.086206089 0.47607253 0.41759318 -0.63504744 -343.29222 0 1157900 -343.29222 -343.29222 -0.018733619 -0.034136669 0.0027238055 -0.024787995 -343.29222 0 1158000 -343.29222 -343.29222 -0.0021754191 -0.0011839125 -0.0035016964 -0.0018406485 -343.29222 0 1158100 -343.29222 -343.29222 1.9543255e-05 -2.5078478e-07 5.3106229e-05 5.7743224e-06 -343.29222 0 1158200 -343.29222 -343.29222 -1.7087088e-07 -4.9937695e-08 -4.7074411e-07 8.069156e-09 -343.29222 0 1158233 -343.29222 -343.29222 -4.0240051e-07 -2.6550912e-07 -5.3282567e-07 -4.0886674e-07 -343.29222 0 Loop time of 0.465003 on 1 procs for 711 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.288611165 -343.292220859 -343.292220859 Force two-norm initial, final = 1.04997 8.95684e-10 Force max component initial, final = 0.80794 6.6e-10 Final line search alpha, max atom move = 1 6.6e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35751 | 0.35751 | 0.35751 | 0.0 | 76.88 Neigh | 0.029783 | 0.029783 | 0.029783 | 0.0 | 6.41 Comm | 0.016425 | 0.016425 | 0.016425 | 0.0 | 3.53 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.17 Other | | 0.06037 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1158233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158233 -343.41275 -343.41275 27.132846 629.47454 96.381929 -644.45793 -343.41275 0 1158300 -343.41638 -343.41638 15.961552 34.933369 -0.038007877 12.989296 -343.41638 0 1158400 -343.41647 -343.41647 2.4827368 0.83980886 3.7209076 2.8874938 -343.41647 0 1158500 -343.41647 -343.41647 0.0093610781 0.67218985 -0.074548537 -0.56955808 -343.41647 0 1158600 -343.41647 -343.41647 0.023162998 1.1055958 -0.64458809 -0.3915187 -343.41647 0 1158700 -343.41647 -343.41647 -0.022645138 -0.043752834 0.0060980738 -0.030280653 -343.41647 0 1158800 -343.41647 -343.41647 -0.011224517 -0.010206579 -0.018686412 -0.004780561 -343.41647 0 1158900 -343.41647 -343.41647 -0.0046058842 -0.0019148201 -0.0064549869 -0.0054478454 -343.41647 0 1159000 -343.41647 -343.41647 -0.00037741429 -0.00063079616 -0.00016161956 -0.00033982716 -343.41647 0 1159100 -343.41647 -343.41647 3.6922291e-09 -5.0118605e-08 5.2410541e-08 8.7847515e-09 -343.41647 0 1159167 -343.41647 -343.41647 -1.8383221e-08 -1.9013686e-08 -1.8135062e-08 -1.8000914e-08 -343.41647 0 Loop time of 0.90109 on 1 procs for 934 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.412746683 -343.416473844 -343.416473844 Force two-norm initial, final = 1.14221 4.20387e-11 Force max component initial, final = 0.798184 2.35338e-11 Final line search alpha, max atom move = 1 2.35338e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75351 | 0.75351 | 0.75351 | 0.0 | 83.62 Neigh | 0.048273 | 0.048273 | 0.048273 | 0.0 | 5.36 Comm | 0.018778 | 0.018778 | 0.018778 | 0.0 | 2.08 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.10 Other | | 0.07944 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159167 -343.53734 -343.53734 33.191041 651.02617 86.935872 -638.38892 -343.53734 0 1159200 -343.54085 -343.54085 -1.1106645 -2.553727 -3.6761631 2.8978966 -343.54085 0 1159300 -343.54108 -343.54108 -0.92369891 -2.9140767 3.3272189 -3.1842389 -343.54108 0 1159400 -343.5411 -343.5411 0.58729333 0.9270008 0.57314756 0.26173163 -343.5411 0 1159500 -343.5411 -343.5411 0.22108553 0.60082737 -0.49415766 0.5565869 -343.5411 0 1159600 -343.5411 -343.5411 0.069383143 0.012200719 0.20952491 -0.013576197 -343.5411 0 1159700 -343.5411 -343.5411 -0.091768947 -0.045506641 -0.10746206 -0.12233814 -343.5411 0 1159800 -343.5411 -343.5411 -0.022949547 -0.034087136 -0.022009035 -0.012752471 -343.5411 0 1159900 -343.5411 -343.5411 0.0002937728 -0.00069113595 -0.0045804414 0.0061528957 -343.5411 0 1160000 -343.5411 -343.5411 -3.8842298e-06 1.1906941e-05 -5.6204583e-05 3.2644952e-05 -343.5411 0 1160082 -343.5411 -343.5411 -4.1789584e-06 -4.962706e-06 -3.2923137e-06 -4.2818557e-06 -343.5411 0 Loop time of 0.546401 on 1 procs for 915 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.537340323 -343.54109651 -343.54109651 Force two-norm initial, final = 1.15435 9.09734e-09 Force max component initial, final = 0.806306 6.14212e-09 Final line search alpha, max atom move = 1 6.14212e-09 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4087 | 0.4087 | 0.4087 | 0.0 | 74.80 Neigh | 0.05669 | 0.05669 | 0.05669 | 0.0 | 10.38 Comm | 0.020372 | 0.020372 | 0.020372 | 0.0 | 3.73 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.05 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.22 Other | | 0.05915 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160082 -343.64609 -343.64609 -8.5266805 510.62906 87.984713 -624.19381 -343.64609 0 1160100 -343.64932 -343.64932 -35.236076 -12.255811 -59.913265 -33.539152 -343.64932 0 1160200 -343.6497 -343.6497 -3.861068 -3.7440188 -0.52520709 -7.3139781 -343.6497 0 1160300 -343.64975 -343.64975 -2.1209102 -4.2704349 -0.53556871 -1.556727 -343.64975 0 1160400 -343.64975 -343.64975 -0.25097055 -0.20933144 0.072164018 -0.61574422 -343.64975 0 1160500 -343.64975 -343.64975 0.73996016 0.81050724 0.56401844 0.8453548 -343.64975 0 1160600 -343.64975 -343.64975 0.0025827078 0.0023990622 0.0034655708 0.0018834905 -343.64975 0 1160700 -343.64975 -343.64975 9.084801e-05 2.3388646e-05 0.00012356673 0.00012558865 -343.64975 0 1160743 -343.64975 -343.64975 -8.5226291e-05 -7.6044621e-05 -0.00013332453 -4.6309716e-05 -343.64975 0 Loop time of 0.366334 on 1 procs for 661 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.646094473 -343.64975387 -343.64975387 Force two-norm initial, final = 1.02671 1.98881e-07 Force max component initial, final = 0.773096 1.65148e-07 Final line search alpha, max atom move = 1 1.65148e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27286 | 0.27286 | 0.27286 | 0.0 | 74.48 Neigh | 0.031988 | 0.031988 | 0.031988 | 0.0 | 8.73 Comm | 0.016525 | 0.016525 | 0.016525 | 0.0 | 4.51 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.05 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.23 Other | | 0.04393 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1160743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160743 -343.73449 -343.73449 -123.1366 144.48264 129.38385 -643.2763 -343.73449 0 1160800 -343.7384 -343.7384 -19.037377 -17.548227 -6.7499373 -32.813965 -343.7384 0 1160900 -343.73853 -343.73853 -1.2262717 1.0146675 -0.59649091 -4.0969917 -343.73853 0 1161000 -343.73854 -343.73854 -0.080762172 0.15689091 -0.049243828 -0.3499336 -343.73854 0 1161100 -343.73854 -343.73854 -0.036176068 -0.0043560917 0.10145647 -0.20562859 -343.73854 0 1161200 -343.73854 -343.73854 0.11386561 -0.022504705 0.22299682 0.14110472 -343.73854 0 1161300 -343.73854 -343.73854 0.1080778 0.031954188 0.20131821 0.090961005 -343.73854 0 1161400 -343.73854 -343.73854 0.043531211 -0.086836208 0.12083128 0.096598561 -343.73854 0 1161500 -343.73854 -343.73854 0.0098182272 0.013465498 0.23079293 -0.21480374 -343.73854 0 1161600 -343.73854 -343.73854 -0.0010586662 -0.0018144669 -0.0014711671 0.00010963545 -343.73854 0 1161700 -343.73854 -343.73854 -0.00089950587 -0.0013169765 -0.0010552177 -0.00032632338 -343.73854 0 1161800 -343.73854 -343.73854 1.3210434e-07 1.7858197e-07 2.1142337e-07 6.3076785e-09 -343.73854 0 1161900 -343.73854 -343.73854 3.1800594e-08 -1.697263e-08 4.6528968e-08 6.5845443e-08 -343.73854 0 1161963 -343.73854 -343.73854 8.1638561e-10 -6.9613204e-10 1.0140414e-09 2.1312475e-09 -343.73854 0 Loop time of 0.610935 on 1 procs for 1220 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 = -343.7344902 -343.738541263 -343.738541263 Force two-norm initial, final = 0.86077 6.36997e-12 Force max component initial, final = 0.796732 2.6405e-12 Final line search alpha, max atom move = 1 2.6405e-12 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46972 | 0.46972 | 0.46972 | 0.0 | 76.88 Neigh | 0.033277 | 0.033277 | 0.033277 | 0.0 | 5.45 Comm | 0.025931 | 0.025931 | 0.025931 | 0.0 | 4.24 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.06 Modify | 0.0028369 | 0.0028369 | 0.0028369 | 0.0 | 0.46 Other | | 0.07879 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1161963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161963 -343.81133 -343.81133 -278.12052 -330.52314 187.96988 -691.80829 -343.81133 0 1162000 -343.81591 -343.81591 26.295753 53.638725 13.290286 11.958248 -343.81591 0 1162100 -343.8162 -343.8162 -4.7218133 -1.5635098 -9.4064977 -3.1954325 -343.8162 0 1162200 -343.81621 -343.81621 -0.72724474 -0.045548918 0.058129735 -2.194315 -343.81621 0 1162300 -343.81621 -343.81621 -0.14750729 -0.12205104 -0.05782468 -0.26264614 -343.81621 0 1162400 -343.81621 -343.81621 -0.035163973 -0.14998358 0.049142933 -0.0046512695 -343.81621 0 1162500 -343.81621 -343.81621 -0.066409573 -0.013495332 -0.047725402 -0.13800799 -343.81621 0 1162600 -343.81621 -343.81621 -0.00233683 0.0068803561 -0.0078268629 -0.0060639832 -343.81621 0 1162700 -343.81621 -343.81621 0.0002998057 -0.0012766382 -8.664637e-05 0.0022627016 -343.81621 0 1162800 -343.81621 -343.81621 0.00033881986 0.0003371438 0.00073907108 -5.9755318e-05 -343.81621 0 1162900 -343.81621 -343.81621 6.7090434e-07 -1.1370823e-06 3.4773585e-06 -3.2756317e-07 -343.81621 0 1163000 -343.81621 -343.81621 -4.1370582e-08 -4.7078279e-08 -3.803168e-08 -3.9001787e-08 -343.81621 0 1163093 -343.81621 -343.81621 -7.5797925e-10 -7.0091483e-11 -4.7196694e-10 -1.7318793e-09 -343.81621 0 Loop time of 0.563042 on 1 procs for 1130 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 = -343.811327564 -343.816213356 -343.816213356 Force two-norm initial, final = 1.00611 3.04197e-12 Force max component initial, final = 0.856734 2.145e-12 Final line search alpha, max atom move = 1 2.145e-12 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43919 | 0.43919 | 0.43919 | 0.0 | 78.00 Neigh | 0.027207 | 0.027207 | 0.027207 | 0.0 | 4.83 Comm | 0.023116 | 0.023116 | 0.023116 | 0.0 | 4.11 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.06 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.20 Other | | 0.07211 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163093 -343.87839 -343.87839 -368.4021 -673.90329 235.88632 -667.18932 -343.87839 0 1163100 -343.8804 -343.8804 161.60623 -522.66118 424.83247 582.6474 -343.8804 0 1163200 -343.88298 -343.88298 -10.047934 -4.3860872 -12.174901 -13.582815 -343.88298 0 1163300 -343.883 -343.883 -0.29137697 -0.43410596 -0.58073497 0.14071 -343.883 0 1163400 -343.883 -343.883 -0.39224482 0.17679879 -0.73413453 -0.61939873 -343.883 0 1163500 -343.883 -343.883 0.090760477 0.40563669 -0.059489707 -0.073865554 -343.883 0 1163571 -343.883 -343.883 -0.0071408469 -0.006912499 -0.0038651594 -0.010644882 -343.883 0 Loop time of 0.274144 on 1 procs for 478 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.878387896 -343.883002204 -343.883002204 Force two-norm initial, final = 1.23149 3.48107e-05 Force max component initial, final = 0.834334 1.31788e-05 Final line search alpha, max atom move = 1 1.31788e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19513 | 0.19513 | 0.19513 | 0.0 | 71.18 Neigh | 0.032094 | 0.032094 | 0.032094 | 0.0 | 11.71 Comm | 0.013165 | 0.013165 | 0.013165 | 0.0 | 4.80 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.05 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.23 Other | | 0.03299 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1163571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163571 -343.92283 -343.92283 -254.51144 -699.94326 317.21173 -380.80281 -343.92283 0 1163600 -343.92504 -343.92504 -10.776442 -24.388599 -24.6912 16.750474 -343.92504 0 1163700 -343.92518 -343.92518 -9.0336118 -7.800639 -6.950865 -12.349331 -343.92518 0 1163800 -343.92519 -343.92519 -0.29507001 -0.31230264 -0.62061063 0.047703232 -343.92519 0 1163900 -343.92519 -343.92519 -0.3289302 -0.28423806 0.18068692 -0.88323944 -343.92519 0 1164000 -343.92519 -343.92519 0.077274998 0.095008934 0.14264356 -0.0058275045 -343.92519 0 1164100 -343.92519 -343.92519 0.23856041 0.35135066 0.41952054 -0.055189954 -343.92519 0 1164200 -343.92519 -343.92519 0.052786694 0.10462986 0.026637785 0.027092437 -343.92519 0 1164300 -343.92519 -343.92519 -0.0016216486 0.0015246969 -0.0055321166 -0.0008575262 -343.92519 0 1164311 -343.92519 -343.92519 0.01027318 0.001634103 0.0073480275 0.021837408 -343.92519 0 Loop time of 0.558222 on 1 procs for 740 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.922827239 -343.925193056 -343.925193056 Force two-norm initial, final = 1.07304 3.41069e-05 Force max component initial, final = 0.866299 2.70257e-05 Final line search alpha, max atom move = 1 2.70257e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41556 | 0.41556 | 0.41556 | 0.0 | 74.44 Neigh | 0.024347 | 0.024347 | 0.024347 | 0.0 | 4.36 Comm | 0.055789 | 0.055789 | 0.055789 | 0.0 | 9.99 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.04 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.13 Other | | 0.06158 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 1164311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164311 -343.93454 -343.93454 1.2457282 -488.91006 419.98098 72.666265 -343.93454 0 1164400 -343.93556 -343.93556 -1.0918469 -1.5472622 -1.3636581 -0.36462031 -343.93556 0 1164500 -343.93557 -343.93557 -0.71319419 -0.43075774 -0.90490116 -0.80392366 -343.93557 0 1164600 -343.93557 -343.93557 -0.004075676 0.098583771 -0.071182779 -0.039628021 -343.93557 0 1164700 -343.93557 -343.93557 0.11061107 -0.23099474 0.22481964 0.33800831 -343.93557 0 1164800 -343.93557 -343.93557 0.0070108912 0.011749003 0.0021429499 0.0071407208 -343.93557 0 1164900 -343.93557 -343.93557 0.00025359148 -0.00018005786 0.00023967833 0.00070115397 -343.93557 0 1165000 -343.93557 -343.93557 8.8712603e-06 1.2491506e-05 1.1021834e-05 3.1004409e-06 -343.93557 0 1165044 -343.93557 -343.93557 -5.3120861e-07 -4.9768273e-07 -7.5115342e-07 -3.4478967e-07 -343.93557 0 Loop time of 0.418113 on 1 procs for 733 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.934541529 -343.935574492 -343.935574492 Force two-norm initial, final = 0.809195 1.44865e-09 Force max component initial, final = 0.604987 9.28975e-10 Final line search alpha, max atom move = 1 9.28975e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30762 | 0.30762 | 0.30762 | 0.0 | 73.57 Neigh | 0.032039 | 0.032039 | 0.032039 | 0.0 | 7.66 Comm | 0.015947 | 0.015947 | 0.015947 | 0.0 | 3.81 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.05 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.18 Other | | 0.06153 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 1165044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165044 -343.91553 -343.91553 232.34872 -223.78155 495.14226 425.68546 -343.91553 0 1165100 -343.91748 -343.91748 10.382122 -8.1496807 48.6212 -9.3251542 -343.91748 0 1165200 -343.91751 -343.91751 -1.1236136 -1.0810328 0.0099202842 -2.2997283 -343.91751 0 1165300 -343.91751 -343.91751 -0.73833914 -1.2636785 0.95684337 -1.9081823 -343.91751 0 1165400 -343.91751 -343.91751 0.097320151 0.029765726 0.19660088 0.065593841 -343.91751 0 1165422 -343.91751 -343.91751 -0.0012194518 -0.042640426 0.017085326 0.021896744 -343.91751 0 Loop time of 0.194373 on 1 procs for 378 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 = -343.915525458 -343.917514829 -343.917514829 Force two-norm initial, final = 0.87046 6.62833e-05 Force max component initial, final = 0.6127 5.27984e-05 Final line search alpha, max atom move = 1 5.27984e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13916 | 0.13916 | 0.13916 | 0.0 | 71.60 Neigh | 0.023105 | 0.023105 | 0.023105 | 0.0 | 11.89 Comm | 0.0087838 | 0.0087838 | 0.0087838 | 0.0 | 4.52 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.06 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.18 Other | | 0.02286 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165422 -343.87496 -343.87496 365.18459 -41.466602 533.95129 603.06909 -343.87496 0 1165500 -343.87814 -343.87814 -19.668343 29.419564 2.7820093 -91.206601 -343.87814 0 1165600 -343.87818 -343.87818 7.0793699 18.673861 3.9444195 -1.380171 -343.87818 0 1165700 -343.87818 -343.87818 0.19680643 0.21631344 0.14849737 0.22560849 -343.87818 0 1165800 -343.87818 -343.87818 -0.09369643 -0.014788684 0.0050227868 -0.27132339 -343.87818 0 1165871 -343.87818 -343.87818 -0.0043210503 0.014733748 -0.026762416 -0.00093448217 -343.87818 0 Loop time of 0.258224 on 1 procs for 449 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 = -343.874955774 -343.87818354 -343.87818354 Force two-norm initial, final = 1.02248 4.94831e-05 Force max component initial, final = 0.746387 3.31194e-05 Final line search alpha, max atom move = 1 3.31194e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17814 | 0.17814 | 0.17814 | 0.0 | 68.99 Neigh | 0.036707 | 0.036707 | 0.036707 | 0.0 | 14.22 Comm | 0.011944 | 0.011944 | 0.011944 | 0.0 | 4.63 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.04 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.18 Other | | 0.03086 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1165871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165871 -343.82041 -343.82041 401.06216 9.6095382 531.66552 661.91141 -343.82041 0 1165900 -343.82385 -343.82385 10.983798 9.3156863 16.006494 7.6292119 -343.82385 0 1166000 -343.82408 -343.82408 6.30928 11.950998 6.5614642 0.41537812 -343.82408 0 1166100 -343.82412 -343.82412 -2.1090856 -1.4528011 -1.439779 -3.4346767 -343.82412 0 1166200 -343.82412 -343.82412 -0.019441099 -0.013074494 -0.065681686 0.020432885 -343.82412 0 1166300 -343.82412 -343.82412 0.00013510797 0.00050925082 0.00036831829 -0.0004722452 -343.82412 0 1166400 -343.82412 -343.82412 5.0927303e-06 -2.977447e-06 2.413449e-05 -5.8788521e-06 -343.82412 0 1166500 -343.82412 -343.82412 1.5816497e-05 1.370377e-05 3.387594e-05 -1.302191e-07 -343.82412 0 1166600 -343.82412 -343.82412 2.7520162e-06 7.9969172e-07 4.8565779e-06 2.5997791e-06 -343.82412 0 1166700 -343.82412 -343.82412 1.049872e-08 4.4796762e-09 1.9747923e-08 7.2685596e-09 -343.82412 0 1166723 -343.82412 -343.82412 -2.3458722e-09 -1.8030206e-09 4.3588948e-10 -5.6704855e-09 -343.82412 0 Loop time of 0.527679 on 1 procs for 852 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.820407763 -343.824118592 -343.824118592 Force two-norm initial, final = 1.07732 8.7487e-12 Force max component initial, final = 0.819453 7.02073e-12 Final line search alpha, max atom move = 1 7.02073e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41133 | 0.41133 | 0.41133 | 0.0 | 77.95 Neigh | 0.033861 | 0.033861 | 0.033861 | 0.0 | 6.42 Comm | 0.017999 | 0.017999 | 0.017999 | 0.0 | 3.41 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.04 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.18 Other | | 0.06334 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 122 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166723 -343.75977 -343.75977 312.58617 -94.490725 448.65627 583.59298 -343.75977 0 1166800 -343.76269 -343.76269 -9.5474524 -6.7303576 0.043826626 -21.955826 -343.76269 0 1166900 -343.76272 -343.76272 -3.3639333 1.5391333 -12.239973 0.60904039 -343.76272 0 1167000 -343.76273 -343.76273 -0.11234054 0.75435668 -0.33604496 -0.75533334 -343.76273 0 1167100 -343.76273 -343.76273 0.016432634 0.015275407 0.024453717 0.0095687796 -343.76273 0 1167200 -343.76273 -343.76273 -0.00021158982 2.9500652e-05 -8.6620952e-05 -0.00057764916 -343.76273 0 1167300 -343.76273 -343.76273 3.2142872e-07 -2.1104673e-07 9.9708725e-08 1.0756242e-06 -343.76273 0 1167400 -343.76273 -343.76273 2.6047778e-07 8.9446896e-08 3.9420051e-07 2.9778592e-07 -343.76273 0 Loop time of 0.72337 on 1 procs for 677 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.759766927 -343.762734387 -343.762734387 Force two-norm initial, final = 0.942214 6.22362e-10 Force max component initial, final = 0.722738 4.88175e-10 Final line search alpha, max atom move = 1 4.88175e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53185 | 0.53185 | 0.53185 | 0.0 | 73.52 Neigh | 0.089648 | 0.089648 | 0.089648 | 0.0 | 12.39 Comm | 0.035089 | 0.035089 | 0.035089 | 0.0 | 4.85 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.09 Other | | 0.06595 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 130 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167400 -343.70077 -343.70077 129.63416 -259.39133 250.68529 397.60852 -343.70077 0 1167500 -343.70228 -343.70228 3.4292778 10.344692 8.7259916 -8.7828504 -343.70228 0 1167600 -343.70231 -343.70231 3.6792934 6.1083716 3.2239273 1.7055814 -343.70231 0 1167700 -343.70231 -343.70231 0.15068364 0.11944487 0.20090438 0.13170167 -343.70231 0 1167800 -343.70231 -343.70231 -0.020719901 -0.011675742 -0.12803552 0.07755156 -343.70231 0 1167900 -343.70231 -343.70231 -0.0027354062 -0.012556272 0.0024274673 0.0019225857 -343.70231 0 1168000 -343.70231 -343.70231 -0.0010480638 -0.0019124189 -0.00049163939 -0.00074013303 -343.70231 0 1168060 -343.70231 -343.70231 -0.0010535055 -0.0004787085 -0.0017443266 -0.00093748124 -343.70231 0 Loop time of 0.696411 on 1 procs for 660 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.700767338 -343.702309917 -343.702309917 Force two-norm initial, final = 0.680826 4.18526e-06 Force max component initial, final = 0.492547 2.16062e-06 Final line search alpha, max atom move = 1 2.16062e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5494 | 0.5494 | 0.5494 | 0.0 | 78.89 Neigh | 0.07776 | 0.07776 | 0.07776 | 0.0 | 11.17 Comm | 0.024954 | 0.024954 | 0.024954 | 0.0 | 3.58 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.10 Other | | 0.04341 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1168060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168060 -343.64956 -343.64956 -38.274838 -358.61872 32.780531 211.01367 -343.64956 0 1168100 -343.65003 -343.65003 8.4014546 4.3311603 12.519479 8.3537244 -343.65003 0 1168200 -343.65006 -343.65006 0.29403609 -0.48447034 0.92463975 0.44193886 -343.65006 0 1168300 -343.65006 -343.65006 -0.19520823 -1.4055559 0.46643938 0.35349179 -343.65006 0 1168400 -343.65006 -343.65006 -0.15447843 -0.28241091 -0.014155433 -0.16686894 -343.65006 0 1168500 -343.65006 -343.65006 -0.033503046 -0.029856872 -0.055019087 -0.015633178 -343.65006 0 1168600 -343.65006 -343.65006 -0.10230965 -0.10601478 -0.13735318 -0.06356099 -343.65006 0 1168647 -343.65006 -343.65006 0.0046938557 0.0097121716 0.0081013602 -0.0037319648 -343.65006 0 Loop time of 0.470374 on 1 procs for 587 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.649558169 -343.650058407 -343.650058407 Force two-norm initial, final = 0.523006 2.3779e-05 Force max component initial, final = 0.444303 1.2036e-05 Final line search alpha, max atom move = 1 1.2036e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32759 | 0.32759 | 0.32759 | 0.0 | 69.64 Neigh | 0.063309 | 0.063309 | 0.063309 | 0.0 | 13.46 Comm | 0.012687 | 0.012687 | 0.012687 | 0.0 | 2.70 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.05 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.13 Other | | 0.06593 | | | 14.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1168647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168647 -343.60943 -343.60943 -110.65364 -340.87692 -94.073679 102.98969 -343.60943 0 1168700 -343.60956 -343.60956 1.6256338 0.68702203 1.4766354 2.713244 -343.60956 0 1168800 -343.60957 -343.60957 -0.17961137 -0.49288474 0.021352703 -0.067302084 -343.60957 0 1168900 -343.60957 -343.60957 -0.0054368574 0.015658884 -0.01420266 -0.017766797 -343.60957 0 1169000 -343.60957 -343.60957 0.00019356254 0.0075300406 0.0019465368 -0.0088958898 -343.60957 0 1169100 -343.60957 -343.60957 0.00014350426 7.5003269e-05 0.00017028295 0.00018522656 -343.60957 0 1169200 -343.60957 -343.60957 2.7518479e-07 3.2025557e-07 7.5385428e-07 -2.4855546e-07 -343.60957 0 1169300 -343.60957 -343.60957 -1.3060218e-10 -4.5486222e-08 -1.9804024e-09 4.7074817e-08 -343.60957 0 1169400 -343.60957 -343.60957 -8.2307023e-09 -5.9869249e-09 -1.7455425e-08 -1.2497569e-09 -343.60957 0 1169496 -343.60957 -343.60957 -3.352171e-10 -4.5773717e-10 -1.0908317e-09 5.4291761e-10 -343.60957 0 Loop time of 0.348148 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 = -343.609426397 -343.609567014 -343.609567014 Force two-norm initial, final = 0.457642 2.48194e-12 Force max component initial, final = 0.422308 1.35128e-12 Final line search alpha, max atom move = 1 1.35128e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27808 | 0.27808 | 0.27808 | 0.0 | 79.87 Neigh | 0.00771 | 0.00771 | 0.00771 | 0.0 | 2.21 Comm | 0.014529 | 0.014529 | 0.014529 | 0.0 | 4.17 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.09 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.20 Other | | 0.04682 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1169496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169496 -343.58244 -343.58244 -87.16081 -228.26257 -101.76061 68.540751 -343.58244 0 1169500 -343.58247 -343.58247 5.281755 5.1205974 10.360807 0.36386035 -343.58247 0 1169600 -343.58249 -343.58249 0.0019991551 -0.01375578 0.02579325 -0.0060400046 -343.58249 0 1169700 -343.58249 -343.58249 -0.075830474 -0.11109917 -0.06529472 -0.051097531 -343.58249 0 1169800 -343.58249 -343.58249 -0.0012616968 -0.028917767 -0.051649483 0.076782159 -343.58249 0 1169900 -343.58249 -343.58249 -0.060927865 -0.061515796 -0.032247545 -0.089020254 -343.58249 0 1169986 -343.58249 -343.58249 -0.0074768938 -0.012149169 0.0023109646 -0.012592477 -343.58249 0 Loop time of 0.211487 on 1 procs for 490 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 = -343.582440426 -343.582493542 -343.582493542 Force two-norm initial, final = 0.321579 2.30965e-05 Force max component initial, final = 0.282763 1.55962e-05 Final line search alpha, max atom move = 1 1.55962e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16767 | 0.16767 | 0.16767 | 0.0 | 79.28 Neigh | 0.0054569 | 0.0054569 | 0.0054569 | 0.0 | 2.58 Comm | 0.0091469 | 0.0091469 | 0.0091469 | 0.0 | 4.33 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.05 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.21 Other | | 0.02866 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1169986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169986 -343.5713 -343.5713 -24.356999 -85.744266 -41.849236 54.522504 -343.5713 0 1170000 -343.57132 -343.57132 -21.3666 -11.526112 -24.755029 -27.81866 -343.57132 0 1170100 -343.57132 -343.57132 0.10650559 0.21845765 0.001500033 0.099559086 -343.57132 0 1170200 -343.57132 -343.57132 0.20406618 0.098205344 0.35577812 0.15821508 -343.57132 0 1170300 -343.57132 -343.57132 0.066572197 0.13468249 0.0085969781 0.056437127 -343.57132 0 1170400 -343.57132 -343.57132 0.0079530098 0.0036916962 -0.0038482289 0.024015562 -343.57132 0 1170500 -343.57132 -343.57132 0.00020569138 0.00065943087 0.00035924009 -0.00040159683 -343.57132 0 1170600 -343.57132 -343.57132 -0.00066131541 -0.0011707534 -0.00050795159 -0.00030524124 -343.57132 0 1170700 -343.57132 -343.57132 1.608966e-05 2.2656346e-05 1.0155042e-05 1.5457591e-05 -343.57132 0 1170800 -343.57132 -343.57132 9.9554574e-10 1.0130595e-08 -1.5920741e-08 8.7767837e-09 -343.57132 0 1170900 -343.57132 -343.57132 -2.3983921e-09 3.7640305e-09 -3.6466714e-09 -7.3125355e-09 -343.57132 0 1170935 -343.57132 -343.57132 -2.4173226e-10 -1.3229159e-09 -3.9065517e-10 9.8837427e-10 -343.57132 0 Loop time of 0.401397 on 1 procs for 949 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.571299942 -343.571318743 -343.571318743 Force two-norm initial, final = 0.136716 3.33783e-12 Force max component initial, final = 0.106208 1.63869e-12 Final line search alpha, max atom move = 1 1.63869e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31946 | 0.31946 | 0.31946 | 0.0 | 79.59 Neigh | 0.0043252 | 0.0043252 | 0.0043252 | 0.0 | 1.08 Comm | 0.016418 | 0.016418 | 0.016418 | 0.0 | 4.09 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.08 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.21 Other | | 0.06003 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1170935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170935 -343.57785 -343.57785 34.92378 53.346127 26.10678 25.318434 -343.57785 0 1171000 -343.57786 -343.57786 -0.57634245 -0.27891297 0.3546773 -1.8047917 -343.57786 0 1171100 -343.57786 -343.57786 -0.45728898 -0.18539521 -0.96576178 -0.22070994 -343.57786 0 1171200 -343.57786 -343.57786 -0.67743063 -0.83936854 -0.27531072 -0.91761264 -343.57786 0 1171300 -343.57786 -343.57786 -0.00014850161 -0.058997293 0.066295325 -0.0077435374 -343.57786 0 1171400 -343.57786 -343.57786 -0.0020657545 -0.050202101 0.010905042 0.033099796 -343.57786 0 1171500 -343.57786 -343.57786 -0.0038343966 -0.0021689894 -0.0036033927 -0.0057308077 -343.57786 0 1171600 -343.57786 -343.57786 -0.00014230725 0.0044400887 0.00035074098 -0.0052177514 -343.57786 0 1171700 -343.57786 -343.57786 -3.8798593e-06 -1.3825526e-06 -2.3523256e-05 1.3266231e-05 -343.57786 0 1171800 -343.57786 -343.57786 -3.1366852e-09 -5.101897e-09 -1.1028701e-09 -3.2052886e-09 -343.57786 0 1171830 -343.57786 -343.57786 -2.7716047e-09 -3.6813864e-09 -8.1869647e-10 -3.8147314e-09 -343.57786 0 Loop time of 0.39437 on 1 procs for 895 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.577848266 -343.577855988 -343.577855988 Force two-norm initial, final = 0.0805782 6.99371e-12 Force max component initial, final = 0.0660761 4.72518e-12 Final line search alpha, max atom move = 1 4.72518e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32281 | 0.32281 | 0.32281 | 0.0 | 81.85 Neigh | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.22 Comm | 0.015833 | 0.015833 | 0.015833 | 0.0 | 4.01 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.07 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.23 Other | | 0.05372 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1171830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171830 -343.60086 -343.60086 96.287458 193.53224 92.971627 2.3585105 -343.60086 0 1171900 -343.60088 -343.60088 -0.25719182 -0.64309246 -0.033804465 -0.094678546 -343.60088 0 1172000 -343.60088 -343.60088 -0.1115812 -0.10265959 -0.14510191 -0.0869821 -343.60088 0 1172100 -343.60088 -343.60088 -0.019893987 -0.029839279 0.0038898174 -0.033732499 -343.60088 0 1172200 -343.60088 -343.60088 -0.0085391563 -0.016727924 -0.00085737363 -0.0080321716 -343.60088 0 1172300 -343.60088 -343.60088 -0.0012346753 -0.0007220018 -0.0016947843 -0.0012872399 -343.60088 0 1172400 -343.60088 -343.60088 2.3214554e-07 9.7543774e-07 -5.3269788e-06 5.0479777e-06 -343.60088 0 1172500 -343.60088 -343.60088 6.4697905e-08 6.1199498e-08 7.5712718e-08 5.7181497e-08 -343.60088 0 1172533 -343.60088 -343.60088 2.6106554e-08 2.71833e-08 1.7330063e-08 3.3806301e-08 -343.60088 0 Loop time of 0.314129 on 1 procs for 703 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.600855558 -343.600877122 -343.600877122 Force two-norm initial, final = 0.266225 6.00407e-11 Force max component initial, final = 0.239722 4.18806e-11 Final line search alpha, max atom move = 1 4.18806e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25361 | 0.25361 | 0.25361 | 0.0 | 80.74 Neigh | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 0.46 Comm | 0.013562 | 0.013562 | 0.013562 | 0.0 | 4.32 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.08 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.23 Other | | 0.04452 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1172533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172533 -343.63761 -343.63761 134.25373 317.47118 108.65909 -23.369093 -343.63761 0 1172600 -343.63768 -343.63768 -1.1660593 -1.5834641 -1.2921664 -0.62254736 -343.63768 0 1172700 -343.63768 -343.63768 -0.16339278 -0.070164255 -0.281154 -0.13886009 -343.63768 0 1172800 -343.63768 -343.63768 -0.11528776 -0.195998 -0.0068874109 -0.14297786 -343.63768 0 1172900 -343.63768 -343.63768 -0.098332257 -0.096168007 -0.060082152 -0.13874661 -343.63768 0 1173000 -343.63768 -343.63768 0.0010123516 0.015908237 -0.011396629 -0.0014745526 -343.63768 0 1173100 -343.63768 -343.63768 0.0052475521 0.0055988377 0.0061797756 0.003964043 -343.63768 0 1173200 -343.63768 -343.63768 5.3621412e-05 -0.00019318264 0.00030645367 4.7593202e-05 -343.63768 0 1173300 -343.63768 -343.63768 9.4368698e-08 8.0959142e-08 1.4736585e-07 5.4781101e-08 -343.63768 0 1173383 -343.63768 -343.63768 -7.9784089e-09 -4.4017949e-09 -1.2319088e-08 -7.2143438e-09 -343.63768 0 Loop time of 0.393792 on 1 procs for 850 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.637605671 -343.637675921 -343.637675921 Force two-norm initial, final = 0.417298 2.29182e-11 Force max component initial, final = 0.393275 1.52625e-11 Final line search alpha, max atom move = 1 1.52625e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31804 | 0.31804 | 0.31804 | 0.0 | 80.76 Neigh | 0.0050328 | 0.0050328 | 0.0050328 | 0.0 | 1.28 Comm | 0.022521 | 0.022521 | 0.022521 | 0.0 | 5.72 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.07 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.19 Other | | 0.04719 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1173383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173383 -343.68616 -343.68616 86.071067 355.61335 16.574579 -113.97472 -343.68616 0 1173400 -343.68641 -343.68641 -19.861104 -22.921601 -31.383294 -5.2784152 -343.68641 0 1173500 -343.68643 -343.68643 -0.055239958 0.67125629 -0.27716378 -0.55981239 -343.68643 0 1173600 -343.68643 -343.68643 -0.42043899 -0.83475048 -0.29608009 -0.13048641 -343.68643 0 1173700 -343.68643 -343.68643 -0.084515154 -0.058790792 0.0078792967 -0.20263397 -343.68643 0 1173800 -343.68643 -343.68643 0.029878902 0.024117171 0.040484032 0.025035503 -343.68643 0 1173877 -343.68643 -343.68643 -0.0015548475 -0.0023195938 -0.0041927932 0.0018478445 -343.68643 0 Loop time of 0.244652 on 1 procs for 494 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.68616203 -343.686426849 -343.686426849 Force two-norm initial, final = 0.466609 7.58823e-06 Force max component initial, final = 0.440578 5.19541e-06 Final line search alpha, max atom move = 1 5.19541e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20058 | 0.20058 | 0.20058 | 0.0 | 81.99 Neigh | 0.010597 | 0.010597 | 0.010597 | 0.0 | 4.33 Comm | 0.0081849 | 0.0081849 | 0.0081849 | 0.0 | 3.35 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.06 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.16 Other | | 0.02473 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1173877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173877 -343.74286 -343.74286 -72.936539 260.86797 -190.84831 -288.82928 -343.74286 0 1173900 -343.74376 -343.74376 8.7084279 18.165312 -0.70767071 8.6676428 -343.74376 0 1174000 -343.74385 -343.74385 3.3922226 3.0740556 6.0608345 1.0417777 -343.74385 0 1174100 -343.74385 -343.74385 0.63154505 1.18207 0.18346786 0.52909727 -343.74385 0 1174200 -343.74386 -343.74386 0.018558476 0.036563872 -0.028041835 0.047153389 -343.74386 0 1174300 -343.74386 -343.74386 1.2710036e-05 8.0761395e-05 0.00011410701 -0.0001567383 -343.74386 0 1174338 -343.74386 -343.74386 1.0445539e-05 -3.957039e-05 -5.0328022e-05 0.00012123503 -343.74386 0 Loop time of 0.273866 on 1 procs for 461 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.742862325 -343.743855367 -343.743855367 Force two-norm initial, final = 0.550055 2.91981e-07 Force max component initial, final = 0.357865 1.50226e-07 Final line search alpha, max atom move = 1 1.50226e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21445 | 0.21445 | 0.21445 | 0.0 | 78.30 Neigh | 0.021142 | 0.021142 | 0.021142 | 0.0 | 7.72 Comm | 0.010135 | 0.010135 | 0.010135 | 0.0 | 3.70 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.07 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.15 Other | | 0.02751 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 72 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 : 1174338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174338 -343.80106 -343.80106 -271.79518 80.095936 -412.51862 -482.96286 -343.80106 0 1174400 -343.80323 -343.80323 0.21780952 -7.9787906 3.188225 5.4439942 -343.80323 0 1174500 -343.80327 -343.80327 -10.723976 -12.885904 -1.0104506 -18.275574 -343.80327 0 1174600 -343.80327 -343.80327 -0.1371656 -0.30032839 -0.66170583 0.55053742 -343.80327 0 1174700 -343.80327 -343.80327 0.069222351 0.083129407 -0.15870337 0.28324102 -343.80327 0 1174800 -343.80327 -343.80327 -0.00073505253 -0.0011754452 -0.00096687342 -6.2838957e-05 -343.80327 0 1174828 -343.80327 -343.80327 3.6242329e-05 -0.00013339679 -7.4859311e-05 0.00031698309 -343.80327 0 Loop time of 0.226549 on 1 procs for 490 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 = -343.801056608 -343.803266268 -343.803266268 Force two-norm initial, final = 0.813366 7.30284e-07 Force max component initial, final = 0.598365 3.92698e-07 Final line search alpha, max atom move = 1 3.92698e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16692 | 0.16692 | 0.16692 | 0.0 | 73.68 Neigh | 0.021748 | 0.021748 | 0.021748 | 0.0 | 9.60 Comm | 0.010217 | 0.010217 | 0.010217 | 0.0 | 4.51 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.06 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.20 Other | | 0.02706 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1174828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174828 -343.85337 -343.85337 -377.83777 -32.669247 -521.00364 -579.84043 -343.85337 0 1174900 -343.85631 -343.85631 -16.272859 -31.661057 9.3035313 -26.461051 -343.85631 0 1175000 -343.85635 -343.85635 -1.7319439 -0.51526833 2.6758435 -7.3564069 -343.85635 0 1175100 -343.85635 -343.85635 -0.83632216 -1.1375631 0.25334595 -1.6247493 -343.85635 0 1175200 -343.85635 -343.85635 -0.19053326 -0.098241405 -0.28793487 -0.18542352 -343.85635 0 1175300 -343.85635 -343.85635 -0.014866749 -0.01748665 -0.018938763 -0.0081748332 -343.85635 0 1175400 -343.85635 -343.85635 -0.00029996491 -0.0006506427 -0.0001186001 -0.00013065192 -343.85635 0 1175500 -343.85635 -343.85635 -1.9594974e-05 -1.0278411e-05 -2.2137213e-05 -2.6369297e-05 -343.85635 0 1175600 -343.85635 -343.85635 -1.6392976e-08 -1.6893336e-08 -1.1006851e-08 -2.1278741e-08 -343.85635 0 1175647 -343.85635 -343.85635 7.549049e-09 -4.5646217e-09 2.235144e-09 2.4976625e-08 -343.85635 0 Loop time of 0.450314 on 1 procs for 819 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.853373666 -343.856353261 -343.856353261 Force two-norm initial, final = 0.988867 4.36018e-11 Force max component initial, final = 0.718233 3.09332e-11 Final line search alpha, max atom move = 1 3.09332e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34215 | 0.34215 | 0.34215 | 0.0 | 75.98 Neigh | 0.020754 | 0.020754 | 0.020754 | 0.0 | 4.61 Comm | 0.026463 | 0.026463 | 0.026463 | 0.0 | 5.88 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.05 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.16 Other | | 0.06003 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1175647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175647 -343.89337 -343.89337 -356.92813 -0.1498855 -520.63955 -549.99495 -343.89337 0 1175700 -343.89602 -343.89602 -36.325089 -12.528271 -18.783503 -77.663492 -343.89602 0 1175800 -343.89609 -343.89609 1.4249672 -2.6299749 2.6926643 4.2122122 -343.89609 0 1175900 -343.89609 -343.89609 0.071878305 -0.072611589 0.53151751 -0.243271 -343.89609 0 1176000 -343.89609 -343.89609 0.11842981 0.51281308 -0.6353951 0.47787146 -343.89609 0 1176100 -343.89609 -343.89609 0.20151911 0.091152257 0.10710528 0.40629981 -343.89609 0 1176200 -343.89609 -343.89609 -0.28993779 -0.22351719 -0.19589781 -0.45039837 -343.89609 0 1176300 -343.89609 -343.89609 -0.11036803 -0.14921836 -0.044316077 -0.13756965 -343.89609 0 1176400 -343.89609 -343.89609 -0.0030572813 -0.0027494217 0.0011138009 -0.0075362231 -343.89609 0 1176500 -343.89609 -343.89609 0.00017782783 -0.00030886125 0.00049867228 0.00034367247 -343.89609 0 1176600 -343.89609 -343.89609 -1.0440878e-05 1.5805624e-05 5.1952926e-05 -9.9081185e-05 -343.89609 0 1176700 -343.89609 -343.89609 -8.987714e-07 -1.392975e-06 -1.0052053e-06 -2.9813381e-07 -343.89609 0 1176740 -343.89609 -343.89609 -7.1908342e-08 -9.7611859e-08 -8.0557258e-08 -3.755591e-08 -343.89609 0 Loop time of 0.485984 on 1 procs for 1093 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.893372277 -343.896092224 -343.896092224 Force two-norm initial, final = 0.958344 4.89651e-10 Force max component initial, final = 0.681061 1.20808e-10 Final line search alpha, max atom move = 1 1.20808e-10 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38038 | 0.38038 | 0.38038 | 0.0 | 78.27 Neigh | 0.022059 | 0.022059 | 0.022059 | 0.0 | 4.54 Comm | 0.020431 | 0.020431 | 0.020431 | 0.0 | 4.20 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.06 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.19 Other | | 0.06193 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1176740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176740 -343.91508 -343.91508 -248.63796 162.81969 -481.19002 -427.54355 -343.91508 0 1176800 -343.91685 -343.91685 -33.986904 -35.56144 -23.062146 -43.337127 -343.91685 0 1176900 -343.91688 -343.91688 1.8309843 2.3496698 1.0257174 2.1175658 -343.91688 0 1177000 -343.91689 -343.91689 0.036110723 0.078002373 -0.022713186 0.053042981 -343.91689 0 1177100 -343.91689 -343.91689 0.28054542 -0.80860822 0.18850946 1.461735 -343.91689 0 1177200 -343.91689 -343.91689 0.058859315 0.095432467 -0.012936343 0.09408182 -343.91689 0 1177300 -343.91689 -343.91689 -0.010209519 -0.0084936773 -0.015736313 -0.006398568 -343.91689 0 1177400 -343.91689 -343.91689 -0.0030243895 -0.0021674265 -0.0023022126 -0.0046035293 -343.91689 0 1177404 -343.91689 -343.91689 0.00092722681 -0.0010541227 -0.0033000393 0.0071358424 -343.91689 0 Loop time of 0.633129 on 1 procs for 664 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.915081985 -343.916887379 -343.916887379 Force two-norm initial, final = 0.836146 1.03781e-05 Force max component initial, final = 0.595693 8.83338e-06 Final line search alpha, max atom move = 1 8.83338e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46062 | 0.46062 | 0.46062 | 0.0 | 72.75 Neigh | 0.043437 | 0.043437 | 0.043437 | 0.0 | 6.86 Comm | 0.025055 | 0.025055 | 0.025055 | 0.0 | 3.96 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.10 Other | | 0.1032 | | | 16.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177404 -343.91247 -343.91247 -68.500287 409.67449 -419.3347 -195.84065 -343.91247 0 1177500 -343.91327 -343.91327 1.1143767 1.927663 -0.047852691 1.4633199 -343.91327 0 1177600 -343.91328 -343.91328 -3.6861079 -2.8187822 -1.7165525 -6.522989 -343.91328 0 1177700 -343.91328 -343.91328 0.046698429 0.02649233 0.079285274 0.034317682 -343.91328 0 1177800 -343.91328 -343.91328 -0.00025540815 0.00023876493 -0.00085941759 -0.00014557181 -343.91328 0 1177900 -343.91328 -343.91328 -5.3911614e-07 1.1657049e-06 -1.7753786e-06 -1.0076746e-06 -343.91328 0 1177972 -343.91328 -343.91328 -3.7625927e-08 -2.3043764e-07 -1.7601657e-07 2.9357643e-07 -343.91328 0 Loop time of 0.541361 on 1 procs for 568 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.912465911 -343.913282152 -343.913282152 Force two-norm initial, final = 0.769858 5.23475e-10 Force max component initial, final = 0.519018 3.63384e-10 Final line search alpha, max atom move = 1 3.63384e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40036 | 0.40036 | 0.40036 | 0.0 | 73.95 Neigh | 0.017278 | 0.017278 | 0.017278 | 0.0 | 3.19 Comm | 0.011447 | 0.011447 | 0.011447 | 0.0 | 2.11 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.10 Other | | 0.1116 | | | 20.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1177972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177972 -343.87955 -343.87955 173.01518 654.12993 -333.39432 198.30993 -343.87955 0 1178000 -343.88107 -343.88107 -26.624992 -20.042253 -95.817648 35.984925 -343.88107 0 1178100 -343.88113 -343.88113 8.5878643 12.822681 14.429114 -1.488202 -343.88113 0 1178200 -343.88113 -343.88113 -2.7874803 -10.19798 0.6628066 1.172732 -343.88113 0 1178300 -343.88114 -343.88114 0.15290719 0.24511369 0.32616076 -0.11255286 -343.88114 0 1178400 -343.88115 -343.88115 0.19950159 0.34099742 -0.17212555 0.42963288 -343.88115 0 1178500 -343.88115 -343.88115 0.0030325076 -0.00084195895 0.0018118849 0.0081275969 -343.88115 0 1178600 -343.88115 -343.88115 -0.00014335264 0.00014809297 3.4313025e-05 -0.00061246393 -343.88115 0 1178700 -343.88115 -343.88115 8.4213675e-06 8.2264131e-06 8.1414174e-06 8.8962719e-06 -343.88115 0 1178800 -343.88115 -343.88115 -1.25825e-08 -1.404989e-08 -1.2814542e-08 -1.0883067e-08 -343.88115 0 1178900 -343.88115 -343.88115 -4.2321937e-10 -8.2941792e-10 -3.3234865e-10 -1.0789154e-10 -343.88115 0 1178919 -343.88115 -343.88115 -2.2833037e-09 -2.7203638e-10 -1.1385759e-09 -5.439299e-09 -343.88115 0 Loop time of 0.860666 on 1 procs for 947 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.879547485 -343.881145368 -343.881145368 Force two-norm initial, final = 0.95099 7.01803e-12 Force max component initial, final = 0.809586 6.73286e-12 Final line search alpha, max atom move = 1 6.73286e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66326 | 0.66326 | 0.66326 | 0.0 | 77.06 Neigh | 0.049319 | 0.049319 | 0.049319 | 0.0 | 5.73 Comm | 0.039535 | 0.039535 | 0.039535 | 0.0 | 4.59 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.04 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.09 Other | | 0.1075 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1178919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178919 -343.82037 -343.82037 322.50313 677.58661 -258.98899 548.91175 -343.82037 0 1179000 -343.82375 -343.82375 5.671548 5.6681224 5.4843601 5.8621614 -343.82375 0 1179100 -343.8238 -343.8238 -2.1321359 -1.167134 -2.7765948 -2.4526787 -343.8238 0 1179200 -343.8238 -343.8238 0.38924502 0.28678839 0.40701197 0.47393471 -343.8238 0 1179300 -343.8238 -343.8238 -0.55168519 -0.4272438 -0.53314737 -0.69466442 -343.8238 0 1179400 -343.8238 -343.8238 -0.027878361 -0.015502056 -0.047660205 -0.020472822 -343.8238 0 1179500 -343.8238 -343.8238 -0.007180489 -0.011408276 -0.010128829 -4.3616323e-06 -343.8238 0 1179600 -343.8238 -343.8238 -0.0020783865 -0.0020360419 -0.00084747519 -0.0033516423 -343.8238 0 1179700 -343.8238 -343.8238 3.5877061e-05 0.00024569722 -0.00050688357 0.00036881753 -343.8238 0 1179800 -343.8238 -343.8238 1.4670518e-08 -7.4966832e-07 8.4702201e-07 -5.334213e-08 -343.8238 0 1179900 -343.8238 -343.8238 5.8785675e-09 9.3079497e-09 9.7959469e-09 -1.468194e-09 -343.8238 0 1179947 -343.8238 -343.8238 -1.1474909e-08 -6.8504067e-09 -1.3881921e-08 -1.36924e-08 -343.8238 0 Loop time of 0.925639 on 1 procs for 1028 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.820374397 -343.823798877 -343.823798877 Force two-norm initial, final = 1.14668 2.59661e-11 Force max component initial, final = 0.838734 1.71967e-11 Final line search alpha, max atom move = 1 1.71967e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69072 | 0.69072 | 0.69072 | 0.0 | 74.62 Neigh | 0.05052 | 0.05052 | 0.05052 | 0.0 | 5.46 Comm | 0.033657 | 0.033657 | 0.033657 | 0.0 | 3.64 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.03 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.10 Other | | 0.1496 | | | 16.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1179947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179947 -343.74786 -343.74786 303.08452 438.76622 -208.91529 679.40263 -343.74786 0 1180000 -343.75217 -343.75217 40.428039 101.1258 -19.355835 39.51415 -343.75217 0 1180100 -343.7523 -343.7523 6.8303859 3.9694497 2.7494122 13.772296 -343.7523 0 1180200 -343.7523 -343.7523 3.7627467 -4.1447064 9.2707817 6.1621648 -343.7523 0 1180300 -343.7523 -343.7523 0.0012074091 -0.033533454 0.0066415541 0.030514127 -343.7523 0 1180357 -343.7523 -343.7523 -0.013985877 -0.013139823 -0.016492671 -0.012325137 -343.7523 0 Loop time of 0.434638 on 1 procs for 410 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.747857429 -343.752301973 -343.752301973 Force two-norm initial, final = 1.06615 3.41127e-05 Force max component initial, final = 0.841207 2.0433e-05 Final line search alpha, max atom move = 1 2.0433e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33377 | 0.33377 | 0.33377 | 0.0 | 76.79 Neigh | 0.047792 | 0.047792 | 0.047792 | 0.0 | 11.00 Comm | 0.025946 | 0.025946 | 0.025946 | 0.0 | 5.97 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.10 Other | | 0.02659 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180357 -343.66582 -343.66582 179.10864 17.208469 -151.44621 671.56367 -343.66582 0 1180400 -343.66961 -343.66961 26.854039 -25.580518 70.322431 35.820203 -343.66961 0 1180500 -343.66976 -343.66976 2.5190501 11.759989 0.65780557 -4.8606444 -343.66976 0 1180600 -343.66977 -343.66977 -0.068320302 -0.38665921 -0.27997102 0.46166933 -343.66977 0 1180700 -343.66977 -343.66977 -0.015125959 0.076585131 -0.067144953 -0.054818055 -343.66977 0 1180800 -343.66977 -343.66977 -0.0010017575 0.014189893 -0.028215469 0.011020303 -343.66977 0 1180900 -343.66977 -343.66977 -1.305292e-05 0.004383255 0.0029689097 -0.0073913235 -343.66977 0 1181000 -343.66977 -343.66977 0.005969789 -0.0070294408 0.013204171 0.011734637 -343.66977 0 1181100 -343.66977 -343.66977 -0.037620932 -0.052930558 -0.024899233 -0.035033004 -343.66977 0 1181200 -343.66977 -343.66977 6.6797743e-08 -2.076497e-05 1.1572955e-05 9.3924081e-06 -343.66977 0 1181300 -343.66977 -343.66977 -7.8718396e-09 -7.8536849e-09 -1.5152138e-07 1.3575955e-07 -343.66977 0 1181400 -343.66977 -343.66977 -3.2963525e-09 -7.2220086e-09 -2.5206718e-09 -1.4637698e-10 -343.66977 0 1181401 -343.66977 -343.66977 1.2219427e-09 1.0518406e-09 3.1865384e-09 -5.7255103e-10 -343.66977 0 Loop time of 0.973964 on 1 procs for 1044 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.665820594 -343.669768328 -343.669768328 Force two-norm initial, final = 0.88937 6.48762e-12 Force max component initial, final = 0.831709 3.94739e-12 Final line search alpha, max atom move = 1 3.94739e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74274 | 0.74274 | 0.74274 | 0.0 | 76.26 Neigh | 0.045992 | 0.045992 | 0.045992 | 0.0 | 4.72 Comm | 0.031273 | 0.031273 | 0.031273 | 0.0 | 3.21 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.03 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.10 Other | | 0.1527 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181401 -343.56413 -343.56413 31.14001 -436.35655 -108.90105 638.67763 -343.56413 0 1181500 -343.56757 -343.56757 -3.3987921 -4.1345507 1.8932487 -7.9550743 -343.56757 0 1181600 -343.56761 -343.56761 -0.05125925 -0.27566485 -0.18069987 0.30258696 -343.56761 0 1181700 -343.56761 -343.56761 -0.14581497 -0.43391659 -0.21837496 0.21484665 -343.56761 0 1181800 -343.56761 -343.56761 0.0018047499 0.0061821595 0.0044377819 -0.0052056917 -343.56761 0 1181900 -343.56761 -343.56761 -0.00014682601 -0.00011015621 -0.00010688702 -0.00022343479 -343.56761 0 1181909 -343.56761 -343.56761 -5.243368e-05 -5.7089141e-05 -4.10415e-05 -5.9170398e-05 -343.56761 0 Loop time of 0.504438 on 1 procs for 508 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.564130932 -343.567610525 -343.567610525 Force two-norm initial, final = 0.995457 1.35743e-07 Force max component initial, final = 0.791075 7.32582e-08 Final line search alpha, max atom move = 1 7.32582e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37981 | 0.37981 | 0.37981 | 0.0 | 75.29 Neigh | 0.037967 | 0.037967 | 0.037967 | 0.0 | 7.53 Comm | 0.024932 | 0.024932 | 0.024932 | 0.0 | 4.94 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.09 Other | | 0.06115 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1181909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181909 -343.44238 -343.44238 -48.900117 -692.62975 -103.60654 649.53594 -343.44238 0 1182000 -343.446 -343.446 0.057314315 -4.9775555 -2.8310497 7.9805481 -343.446 0 1182100 -343.44605 -343.44605 -3.5732036 -4.3342454 -1.2242938 -5.1610715 -343.44605 0 1182200 -343.44605 -343.44605 0.72337755 0.63042182 0.85556861 0.68414223 -343.44605 0 1182300 -343.44605 -343.44605 -0.54246389 -0.72589315 -0.33141898 -0.57007955 -343.44605 0 1182400 -343.44605 -343.44605 0.01484319 0.020106641 -0.019446577 0.043869505 -343.44605 0 1182500 -343.44605 -343.44605 0.0099406751 0.016518158 0.00066258187 0.012641285 -343.44605 0 1182600 -343.44605 -343.44605 0.0043503267 0.0061712815 0.000615231 0.0062644677 -343.44605 0 1182700 -343.44605 -343.44605 3.1036314e-07 6.6869041e-05 -5.0518044e-05 -1.5419908e-05 -343.44605 0 1182771 -343.44605 -343.44605 3.9520416e-07 -8.5414147e-08 9.116414e-07 3.5938524e-07 -343.44605 0 Loop time of 0.801741 on 1 procs for 862 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.442384653 -343.446049197 -343.446049197 Force two-norm initial, final = 1.20527 1.22548e-09 Force max component initial, final = 0.857889 1.1289e-09 Final line search alpha, max atom move = 1 1.1289e-09 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58953 | 0.58953 | 0.58953 | 0.0 | 73.53 Neigh | 0.067639 | 0.067639 | 0.067639 | 0.0 | 8.44 Comm | 0.050527 | 0.050527 | 0.050527 | 0.0 | 6.30 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.11 Other | | 0.09295 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182771 -343.31676 -343.31676 -36.275201 -691.59229 -106.97674 689.74342 -343.31676 0 1182800 -343.32031 -343.32031 18.485396 -21.450763 49.108598 27.798353 -343.32031 0 1182900 -343.32061 -343.32061 -9.507963 -27.083587 2.4719672 -3.9122697 -343.32061 0 1183000 -343.32063 -343.32063 2.065068 2.5537576 4.0419725 -0.40052621 -343.32063 0 1183100 -343.32063 -343.32063 0.90173961 0.7204685 1.637768 0.34698229 -343.32063 0 1183200 -343.32063 -343.32063 0.0012253137 -0.0059397404 0.0027439734 0.0068717081 -343.32063 0 1183300 -343.32063 -343.32063 -0.00010421242 0.00074178055 -0.00088558487 -0.00016883294 -343.32063 0 1183400 -343.32063 -343.32063 -3.2929459e-06 2.691541e-05 -5.4844018e-05 1.8049771e-05 -343.32063 0 1183500 -343.32063 -343.32063 -3.9944038e-09 6.1285652e-08 -3.6826163e-07 2.9499276e-07 -343.32063 0 1183600 -343.32063 -343.32063 -1.7472021e-08 -2.1947891e-08 -1.0096585e-08 -2.0371589e-08 -343.32063 0 1183617 -343.32063 -343.32063 1.6255831e-08 2.0348909e-08 4.2693992e-09 2.4149185e-08 -343.32063 0 Loop time of 0.759222 on 1 procs for 846 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.316757549 -343.320634667 -343.320634667 Force two-norm initial, final = 1.23966 4.16942e-11 Force max component initial, final = 0.856563 2.9895e-11 Final line search alpha, max atom move = 1 2.9895e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58144 | 0.58144 | 0.58144 | 0.0 | 76.58 Neigh | 0.050824 | 0.050824 | 0.050824 | 0.0 | 6.69 Comm | 0.026335 | 0.026335 | 0.026335 | 0.0 | 3.47 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.10 Other | | 0.09972 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183617 -343.3562 -343.3562 -2.0771437 48.345347 149.46043 -204.03721 -343.3562 0 1183700 -343.35653 -343.35653 -2.7636287 -5.4121324 -1.2777036 -1.6010501 -343.35653 0 1183800 -343.35654 -343.35654 -0.034285483 0.074583017 -0.071539985 -0.10589948 -343.35654 0 1183900 -343.35654 -343.35654 -0.0025598675 0.0042603799 -0.015678784 0.0037388013 -343.35654 0 1184000 -343.35654 -343.35654 -0.16136415 -0.17730212 -0.31583028 0.0090399431 -343.35654 0 1184100 -343.35654 -343.35654 -0.0022880046 -0.00194567 -0.0025011352 -0.0024172085 -343.35654 0 1184200 -343.35654 -343.35654 -0.0019316014 -0.0032469121 -0.00066112285 -0.0018867693 -343.35654 0 1184300 -343.35654 -343.35654 -2.7042338e-05 -0.00015727399 0.00022531897 -0.000149172 -343.35654 0 1184342 -343.35654 -343.35654 -2.0885829e-06 -8.1549647e-07 1.5046571e-06 -6.9549095e-06 -343.35654 0 Loop time of 0.581778 on 1 procs for 725 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.356199521 -343.356537636 -343.356537636 Force two-norm initial, final = 0.325971 4.60546e-08 Force max component initial, final = 0.252706 9.94916e-09 Final line search alpha, max atom move = 1 9.94916e-09 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50542 | 0.50542 | 0.50542 | 0.0 | 86.88 Neigh | 0.02402 | 0.02402 | 0.02402 | 0.0 | 4.13 Comm | 0.01265 | 0.01265 | 0.01265 | 0.0 | 2.17 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.04 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.10 Other | | 0.03889 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1184342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184342 -343.23988 -343.23988 5.6992797 -551.52689 -110.0853 678.71003 -343.23988 0 1184400 -343.24326 -343.24326 6.9958708 27.113822 -23.345861 17.219652 -343.24326 0 1184500 -343.2434 -343.2434 -0.68647045 -16.972175 8.0800346 6.8327292 -343.2434 0 1184600 -343.24341 -343.24341 -0.54702217 -1.5364475 -1.3532737 1.2486546 -343.24341 0 1184700 -343.24341 -343.24341 0.10683135 -0.17924382 0.30556248 0.19417539 -343.24341 0 1184800 -343.24341 -343.24341 -0.0080763035 0.072980301 -0.060914405 -0.036294807 -343.24341 0 1184900 -343.24341 -343.24341 0.0015936528 -0.0012207874 0.0053197823 0.0006819635 -343.24341 0 1184981 -343.24341 -343.24341 0.0010030855 0.0016324548 -0.0040209163 0.0053977179 -343.24341 0 Loop time of 0.33065 on 1 procs for 639 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 = -343.239884516 -343.2434092 -343.2434092 Force two-norm initial, final = 1.11508 9.53257e-06 Force max component initial, final = 0.840589 6.68246e-06 Final line search alpha, max atom move = 1 6.68246e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24904 | 0.24904 | 0.24904 | 0.0 | 75.32 Neigh | 0.025954 | 0.025954 | 0.025954 | 0.0 | 7.85 Comm | 0.014592 | 0.014592 | 0.014592 | 0.0 | 4.41 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.05 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.20 Other | | 0.04024 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184981 -343.14065 -343.14065 71.348414 -403.38172 -75.60688 693.03385 -343.14065 0 1185000 -343.14365 -343.14365 50.010072 5.7390839 -21.734517 166.02565 -343.14365 0 1185100 -343.14408 -343.14408 -14.264158 -2.1004222 -22.139727 -18.552326 -343.14408 0 1185200 -343.1441 -343.1441 1.0404013 0.13381203 1.5421597 1.4452323 -343.1441 0 1185300 -343.1441 -343.1441 0.081744167 0.10310788 0.11963957 0.022485056 -343.1441 0 1185400 -343.1441 -343.1441 0.0035529951 -0.0086432554 -0.0037563211 0.023058562 -343.1441 0 1185500 -343.1441 -343.1441 0.00046594556 0.0039312552 -0.00059482349 -0.001938595 -343.1441 0 1185600 -343.1441 -343.1441 0.0018663574 -0.0026608303 0.00101675 0.0072431526 -343.1441 0 1185700 -343.1441 -343.1441 7.9427945e-05 0.00022314108 0.0002580119 -0.00024286914 -343.1441 0 1185765 -343.1441 -343.1441 -3.030419e-08 -2.5221752e-08 -2.6711039e-08 -3.8979779e-08 -343.1441 0 Loop time of 0.465492 on 1 procs for 784 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.140647014 -343.144095552 -343.144095552 Force two-norm initial, final = 1.02354 8.00262e-11 Force max component initial, final = 0.858366 4.8265e-11 Final line search alpha, max atom move = 1 4.8265e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37723 | 0.37723 | 0.37723 | 0.0 | 81.04 Neigh | 0.024984 | 0.024984 | 0.024984 | 0.0 | 5.37 Comm | 0.015828 | 0.015828 | 0.015828 | 0.0 | 3.40 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.05 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.16 Other | | 0.04647 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 93 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185765 -343.05752 -343.05752 111.60195 -281.77326 -49.805943 666.38505 -343.05752 0 1185800 -343.06042 -343.06042 -50.320916 -35.473234 -103.61569 -11.873825 -343.06042 0 1185900 -343.06062 -343.06062 -5.7943893 -8.0478247 -11.972671 2.6373282 -343.06062 0 1186000 -343.06062 -343.06062 0.17414395 0.51891054 -0.097409796 0.10093109 -343.06062 0 1186100 -343.06062 -343.06062 0.016250738 0.20254338 -0.24128641 0.087495243 -343.06062 0 1186200 -343.06062 -343.06062 0.0031350192 0.01143152 -0.00020341005 -0.0018230528 -343.06062 0 1186300 -343.06062 -343.06062 0.0032854429 0.0042286899 0.0022260885 0.0034015502 -343.06062 0 1186322 -343.06062 -343.06062 0.00039980215 -0.0020869884 0.0017725898 0.001513805 -343.06062 0 Loop time of 0.273111 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 = -343.057518569 -343.060621894 -343.060621894 Force two-norm initial, final = 0.924569 3.936e-06 Force max component initial, final = 0.82545 2.58619e-06 Final line search alpha, max atom move = 1 2.58619e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20688 | 0.20688 | 0.20688 | 0.0 | 75.75 Neigh | 0.022769 | 0.022769 | 0.022769 | 0.0 | 8.34 Comm | 0.011323 | 0.011323 | 0.011323 | 0.0 | 4.15 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.06 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.18 Other | | 0.03148 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186322 -342.99186 -342.99186 131.40992 -178.43753 -30.812835 603.48012 -342.99186 0 1186400 -342.99433 -342.99433 -11.955254 -34.139932 -12.186001 10.460171 -342.99433 0 1186500 -342.99439 -342.99439 -11.533032 -15.729446 1.2506992 -20.120347 -342.99439 0 1186600 -342.9944 -342.9944 -0.15674672 0.04655327 0.052679904 -0.56947333 -342.9944 0 1186700 -342.9944 -342.9944 0.65049672 0.64100239 1.0305186 0.27996919 -342.9944 0 1186800 -342.9944 -342.9944 0.16601297 0.2861361 0.030758655 0.18114417 -342.9944 0 1186900 -342.9944 -342.9944 0.038140441 0.10466017 -0.050236925 0.05999808 -342.9944 0 1187000 -342.9944 -342.9944 0.011652254 0.005335677 0.032839557 -0.0032184724 -342.9944 0 1187100 -342.9944 -342.9944 -0.0011448526 -0.0016081802 -0.0012192464 -0.00060713116 -342.9944 0 1187200 -342.9944 -342.9944 -8.0290033e-06 -2.73424e-05 0.00010002803 -9.6772639e-05 -342.9944 0 1187300 -342.9944 -342.9944 -8.3240275e-08 -9.0488072e-07 9.7280249e-07 -3.176426e-07 -342.9944 0 1187400 -342.9944 -342.9944 1.2985108e-07 1.8469637e-07 9.8392801e-08 1.0646406e-07 -342.9944 0 1187495 -342.9944 -342.9944 2.1362437e-10 4.2987785e-09 4.5508411e-10 -4.1129896e-09 -342.9944 0 Loop time of 0.568297 on 1 procs for 1173 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 = -342.991862639 -342.994395762 -342.994395762 Force two-norm initial, final = 0.805109 7.82398e-12 Force max component initial, final = 0.747641 5.32741e-12 Final line search alpha, max atom move = 1 5.32741e-12 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4424 | 0.4424 | 0.4424 | 0.0 | 77.85 Neigh | 0.03137 | 0.03137 | 0.03137 | 0.0 | 5.52 Comm | 0.023253 | 0.023253 | 0.023253 | 0.0 | 4.09 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.05 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.19 Other | | 0.06989 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 130 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187495 -342.94449 -342.94449 117.19951 -111.52025 -20.133211 483.25198 -342.94449 0 1187500 -342.94497 -342.94497 73.604947 -138.78128 -298.81149 658.40761 -342.94497 0 1187600 -342.94613 -342.94613 10.473902 25.631689 -17.715798 23.505816 -342.94613 0 1187700 -342.94614 -342.94614 3.6846386 3.9553648 1.055029 6.0435221 -342.94614 0 1187800 -342.94615 -342.94615 0.95583678 -0.35252506 1.0299706 2.1900648 -342.94615 0 1187900 -342.94615 -342.94615 0.038446573 0.018972473 0.056191816 0.04017543 -342.94615 0 1188000 -342.94615 -342.94615 0.0009313121 0.0021788103 0.0004962815 0.00011884453 -342.94615 0 1188100 -342.94615 -342.94615 -9.0824278e-06 -6.3837898e-06 -5.1079034e-06 -1.575559e-05 -342.94615 0 1188200 -342.94615 -342.94615 1.2248682e-09 -4.074038e-09 1.0542182e-09 6.6944245e-09 -342.94615 0 1188300 -342.94615 -342.94615 1.5055961e-08 7.6447061e-08 -3.4056468e-08 2.7772885e-09 -342.94615 0 1188334 -342.94615 -342.94615 1.5696411e-08 -3.5722998e-09 1.9125509e-09 4.8748983e-08 -342.94615 0 Loop time of 0.420155 on 1 procs for 839 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.944485335 -342.946145848 -342.946145848 Force two-norm initial, final = 0.635238 6.07822e-11 Force max component initial, final = 0.598793 6.03996e-11 Final line search alpha, max atom move = 1 6.03996e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30907 | 0.30907 | 0.30907 | 0.0 | 73.56 Neigh | 0.027754 | 0.027754 | 0.027754 | 0.0 | 6.61 Comm | 0.01722 | 0.01722 | 0.01722 | 0.0 | 4.10 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.08 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.18 Other | | 0.06499 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1188334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188334 -342.91429 -342.91429 78.944482 -71.597689 -15.491476 323.92261 -342.91429 0 1188400 -342.91504 -342.91504 -0.63585399 -32.291366 -12.252788 42.636593 -342.91504 0 1188500 -342.91506 -342.91506 -0.77439633 3.2275427 -4.1792261 -1.3715056 -342.91506 0 1188600 -342.91506 -342.91506 -0.088452622 -0.060998535 -0.093749904 -0.11060943 -342.91506 0 1188700 -342.91506 -342.91506 -0.047637334 0.13835023 0.14285528 -0.42411752 -342.91506 0 1188800 -342.91506 -342.91506 0.0003556301 0.00081891456 -0.00024385974 0.00049183548 -342.91506 0 1188900 -342.91506 -342.91506 2.8985401e-06 3.8470536e-06 5.872754e-06 -1.0241872e-06 -342.91506 0 1189000 -342.91506 -342.91506 3.8055939e-07 3.5457094e-07 3.2761531e-07 4.5949191e-07 -342.91506 0 1189014 -342.91506 -342.91506 1.1766173e-07 -1.8957129e-06 3.759172e-07 1.8727809e-06 -342.91506 0 Loop time of 0.306239 on 1 procs for 680 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.914287273 -342.915061547 -342.915061547 Force two-norm initial, final = 0.425548 3.33746e-09 Force max component initial, final = 0.401429 2.34968e-09 Final line search alpha, max atom move = 1 2.34968e-09 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23593 | 0.23593 | 0.23593 | 0.0 | 77.04 Neigh | 0.019456 | 0.019456 | 0.019456 | 0.0 | 6.35 Comm | 0.012854 | 0.012854 | 0.012854 | 0.0 | 4.20 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.05 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.19 Other | | 0.03727 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1189014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189014 -342.89917 -342.89917 36.903887 -40.373821 -11.276254 162.36174 -342.89917 0 1189100 -342.89939 -342.89939 1.5778761 -4.8893309 -0.69497783 10.317937 -342.89939 0 1189200 -342.8994 -342.8994 1.2284676 1.3457826 1.305136 1.0344841 -342.8994 0 1189300 -342.8994 -342.8994 -0.00369462 0.16377796 -0.1926428 0.017780983 -342.8994 0 1189400 -342.8994 -342.8994 0.01786784 0.017953102 0.018095343 0.017555074 -342.8994 0 1189500 -342.8994 -342.8994 -0.0012503029 0.00063183337 -0.0081072234 0.0037244812 -342.8994 0 1189600 -342.8994 -342.8994 0.0027812918 0.0014189341 0.001395004 0.0055299375 -342.8994 0 1189700 -342.8994 -342.8994 -6.2580393e-06 -0.00014278886 0.00035167962 -0.00022766488 -342.8994 0 1189800 -342.8994 -342.8994 3.9429656e-07 4.1345161e-07 3.1392254e-07 4.5551552e-07 -342.8994 0 1189900 -342.8994 -342.8994 7.4564711e-10 2.9428808e-09 -1.6708694e-09 9.6492989e-10 -342.8994 0 1189991 -342.8994 -342.8994 3.0724068e-09 8.7454032e-10 6.1919545e-09 2.1507255e-09 -342.8994 0 Loop time of 0.451082 on 1 procs for 977 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.899165248 -342.899397306 -342.899397306 Force two-norm initial, final = 0.216051 8.80303e-12 Force max component initial, final = 0.201231 7.67464e-12 Final line search alpha, max atom move = 1 7.67464e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36648 | 0.36648 | 0.36648 | 0.0 | 81.24 Neigh | 0.01212 | 0.01212 | 0.01212 | 0.0 | 2.69 Comm | 0.017388 | 0.017388 | 0.017388 | 0.0 | 3.85 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.06 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.19 Other | | 0.054 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1189991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189991 -342.89785 -342.89785 3.7256577 -3.8523887 -1.1026523 16.132014 -342.89785 0 1190000 -342.89788 -342.89788 0.17122805 -1.7197877 -2.8587084 5.0921802 -342.89788 0 1190100 -342.89789 -342.89789 -1.9349488 -0.35762544 -0.48403862 -4.9631824 -342.89789 0 1190200 -342.89789 -342.89789 0.0048966555 -0.0034079189 0.035072669 -0.016974784 -342.89789 0 1190300 -342.89789 -342.89789 0.0037302581 0.0012140482 0.0030041033 0.0069726229 -342.89789 0 1190334 -342.89789 -342.89789 -0.00042340065 0.0017814893 -0.0027225166 -0.00032917465 -342.89789 0 Loop time of 0.151955 on 1 procs for 343 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.897853282 -342.897892745 -342.897892745 Force two-norm initial, final = 0.0317824 5.07637e-06 Force max component initial, final = 0.0199949 3.37445e-06 Final line search alpha, max atom move = 1 3.37445e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12111 | 0.12111 | 0.12111 | 0.0 | 79.70 Neigh | 0.0055511 | 0.0055511 | 0.0055511 | 0.0 | 3.65 Comm | 0.0060816 | 0.0060816 | 0.0060816 | 0.0 | 4.00 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.07 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.18 Other | | 0.01883 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1190334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190334 -342.91024 -342.91024 -27.218683 33.324864 10.159949 -125.14086 -342.91024 0 1190400 -342.9104 -342.9104 -1.1975674 -0.76109171 -1.4557058 -1.3759047 -342.9104 0 1190500 -342.9104 -342.9104 -2.6112102 -3.7233137 -1.3894295 -2.7208875 -342.9104 0 1190600 -342.9104 -342.9104 -0.33453047 -0.15441725 -0.53415794 -0.31501624 -342.9104 0 1190700 -342.9104 -342.9104 0.12243041 -0.38884684 -0.25650869 1.0126467 -342.9104 0 1190800 -342.9104 -342.9104 0.00029307834 -0.0016600669 0.0013199955 0.0012193064 -342.9104 0 1190900 -342.9104 -342.9104 6.4761361e-06 6.4407752e-06 4.003552e-05 -2.7047887e-05 -342.9104 0 1191000 -342.9104 -342.9104 3.4575425e-07 2.3992406e-07 -1.0870816e-06 1.8844203e-06 -342.9104 0 1191021 -342.9104 -342.9104 -7.1226304e-07 -1.3395994e-06 -1.0057377e-06 2.0854796e-07 -342.9104 0 Loop time of 0.337902 on 1 procs for 687 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 = -342.910241773 -342.910400482 -342.910400482 Force two-norm initial, final = 0.167885 3.11026e-09 Force max component initial, final = 0.155107 1.66028e-09 Final line search alpha, max atom move = 1 1.66028e-09 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.268 | 0.268 | 0.268 | 0.0 | 79.31 Neigh | 0.010252 | 0.010252 | 0.010252 | 0.0 | 3.03 Comm | 0.014273 | 0.014273 | 0.014273 | 0.0 | 4.22 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.05 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.22 Other | | 0.04444 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1191021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191021 -342.93739 -342.93739 -64.220584 64.945397 16.471237 -274.07839 -342.93739 0 1191100 -342.93798 -342.93798 -2.1119168 -12.611227 9.3042109 -3.028734 -342.93798 0 1191200 -342.93799 -342.93799 -2.2354843 -3.3130991 -0.76267783 -2.630676 -342.93799 0 1191300 -342.93799 -342.93799 -0.0040695955 0.026452232 0.26902765 -0.30768867 -342.93799 0 1191400 -342.93799 -342.93799 0.0085618607 -0.43404647 -0.16813672 0.62786877 -342.93799 0 1191500 -342.93799 -342.93799 -0.00073121803 -0.0033002827 -0.0020054192 0.0031120478 -342.93799 0 1191600 -342.93799 -342.93799 0.00010417394 0.00015515643 0.00031066446 -0.00015329907 -342.93799 0 1191700 -342.93799 -342.93799 -9.1797882e-05 -7.8861902e-05 -0.00018571332 -1.0818425e-05 -342.93799 0 1191790 -342.93799 -342.93799 -5.4902099e-09 -1.008913e-08 5.0822471e-07 -5.1460621e-07 -342.93799 0 Loop time of 0.391423 on 1 procs for 769 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.93739101 -342.937988959 -342.937988959 Force two-norm initial, final = 0.361467 9.04074e-10 Force max component initial, final = 0.339697 6.37841e-10 Final line search alpha, max atom move = 1 6.37841e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31507 | 0.31507 | 0.31507 | 0.0 | 80.49 Neigh | 0.018927 | 0.018927 | 0.018927 | 0.0 | 4.84 Comm | 0.014525 | 0.014525 | 0.014525 | 0.0 | 3.71 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.06 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.18 Other | | 0.04195 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191790 -342.98099 -342.98099 -101.26314 98.495324 21.345394 -423.63015 -342.98099 0 1191800 -342.98203 -342.98203 -11.767316 -15.045278 14.401972 -34.658643 -342.98203 0 1191900 -342.98237 -342.98237 -2.7151198 -1.2583304 -3.9121986 -2.9748303 -342.98237 0 1192000 -342.98238 -342.98238 0.29395545 0.3660923 0.21320679 0.30256727 -342.98238 0 1192100 -342.98238 -342.98238 0.0027537718 -0.038691502 -0.099629525 0.14658234 -342.98238 0 1192200 -342.98238 -342.98238 -0.098106385 -0.085188633 -0.15979755 -0.049332966 -342.98238 0 1192300 -342.98238 -342.98238 -0.032690671 -0.0093769226 -0.039536644 -0.049158445 -342.98238 0 1192400 -342.98238 -342.98238 -0.014747979 0.015487942 -0.02968686 -0.030045019 -342.98238 0 1192500 -342.98238 -342.98238 -0.0020005249 0.0018447489 -0.006608381 -0.0012379425 -342.98238 0 1192600 -342.98238 -342.98238 2.2575459e-05 0.00016069417 0.00053747915 -0.00063044694 -342.98238 0 1192700 -342.98238 -342.98238 -2.7266043e-06 -1.1576584e-06 -3.8845177e-06 -3.1376367e-06 -342.98238 0 1192786 -342.98238 -342.98238 1.0172002e-08 3.9617993e-09 3.0085036e-08 -3.5308292e-09 -342.98238 0 Loop time of 0.549847 on 1 procs for 996 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.980989284 -342.982379041 -342.982379041 Force two-norm initial, final = 0.557131 3.99889e-11 Force max component initial, final = 0.525007 3.72799e-11 Final line search alpha, max atom move = 1 3.72799e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4279 | 0.4279 | 0.4279 | 0.0 | 77.82 Neigh | 0.035561 | 0.035561 | 0.035561 | 0.0 | 6.47 Comm | 0.024598 | 0.024598 | 0.024598 | 0.0 | 4.47 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.04 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.18 Other | | 0.06063 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1192786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192786 -343.04248 -343.04248 -118.256 155.2004 30.874927 -540.84332 -343.04248 0 1192800 -343.04445 -343.04445 -19.491556 -14.918928 -34.412325 -9.1434162 -343.04445 0 1192900 -343.04472 -343.04472 -4.2934445 -3.3546663 -4.961582 -4.5640853 -343.04472 0 1193000 -343.04472 -343.04472 -0.11120648 -0.039746645 -0.29843273 0.0045599261 -343.04472 0 1193100 -343.04472 -343.04472 0.31199741 0.32437969 0.098410006 0.51320253 -343.04472 0 1193200 -343.04472 -343.04472 0.21540197 0.28860986 0.20056215 0.15703391 -343.04472 0 1193300 -343.04472 -343.04472 0.02666599 0.0063172683 -0.030764903 0.10444561 -343.04472 0 1193400 -343.04472 -343.04472 0.082262997 0.044336732 -0.024194745 0.226647 -343.04472 0 1193500 -343.04472 -343.04472 0.0081980998 -0.089328949 0.064142871 0.049780378 -343.04472 0 1193600 -343.04472 -343.04472 0.0079052295 0.0068766464 0.0072669847 0.0095720573 -343.04472 0 1193700 -343.04472 -343.04472 0.00026418097 0.00030729038 0.00029884155 0.00018641097 -343.04472 0 1193779 -343.04472 -343.04472 -2.4146081e-05 -3.9461261e-05 -2.6795899e-05 -6.1810829e-06 -343.04472 0 Loop time of 0.627634 on 1 procs for 993 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.042482579 -343.044722111 -343.044722111 Force two-norm initial, final = 0.719903 6.0122e-08 Force max component initial, final = 0.670177 4.88827e-08 Final line search alpha, max atom move = 1 4.88827e-08 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50294 | 0.50294 | 0.50294 | 0.0 | 80.13 Neigh | 0.017031 | 0.017031 | 0.017031 | 0.0 | 2.71 Comm | 0.027132 | 0.027132 | 0.027132 | 0.0 | 4.32 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.06 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.14 Other | | 0.07929 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 75 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 : 1193779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193779 -343.12178 -343.12178 -100.93751 251.29623 48.426629 -602.53539 -343.12178 0 1193800 -343.12422 -343.12422 24.233069 24.241862 78.230416 -29.77307 -343.12422 0 1193900 -343.12459 -343.12459 0.91346004 -1.1202743 2.7854999 1.0751545 -343.12459 0 1194000 -343.1246 -343.1246 0.5001625 -0.34576245 -0.36722713 2.2134771 -343.1246 0 1194100 -343.1246 -343.1246 0.056673662 0.29125558 0.0051285899 -0.12636318 -343.1246 0 1194200 -343.1246 -343.1246 0.208137 0.12567046 0.31652038 0.18222017 -343.1246 0 1194300 -343.1246 -343.1246 0.021724999 -0.0031928118 0.04610286 0.022264948 -343.1246 0 1194400 -343.1246 -343.1246 0.041972502 0.026265438 0.048209565 0.051442503 -343.1246 0 1194500 -343.1246 -343.1246 0.0062719783 0.027340304 -0.022179857 0.013655488 -343.1246 0 1194600 -343.1246 -343.1246 -0.0001712597 -0.00012811744 -0.00020378825 -0.00018187341 -343.1246 0 1194611 -343.1246 -343.1246 2.9087432e-05 2.1608565e-05 3.2407034e-05 3.3246698e-05 -343.1246 0 Loop time of 0.43929 on 1 procs for 832 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.121777623 -343.124598317 -343.124598317 Force two-norm initial, final = 0.83424 6.59732e-08 Force max component initial, final = 0.746497 4.11977e-08 Final line search alpha, max atom move = 1 4.11977e-08 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3267 | 0.3267 | 0.3267 | 0.0 | 74.37 Neigh | 0.031552 | 0.031552 | 0.031552 | 0.0 | 7.18 Comm | 0.017721 | 0.017721 | 0.017721 | 0.0 | 4.03 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.06 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.17 Other | | 0.0623 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194611 -343.21749 -343.21749 -58.169244 373.98273 72.194177 -620.68464 -343.21749 0 1194700 -343.22058 -343.22058 -3.453505 -1.3782115 -3.9256193 -5.0566844 -343.22058 0 1194800 -343.22061 -343.22061 -2.7246039 -1.5506163 -3.6997584 -2.9234368 -343.22061 0 1194900 -343.22062 -343.22062 -0.59142121 -0.37046688 -1.2481962 -0.15560058 -343.22062 0 1195000 -343.22062 -343.22062 -0.054467086 -0.04708284 -0.079415455 -0.036902965 -343.22062 0 1195100 -343.22062 -343.22062 -0.26917371 -0.042571475 -0.39236876 -0.3725809 -343.22062 0 1195200 -343.22062 -343.22062 -0.050719676 -0.054750213 -0.052765981 -0.044642836 -343.22062 0 1195300 -343.22062 -343.22062 -0.19320011 -0.27923383 -0.07673569 -0.22363083 -343.22062 0 1195333 -343.22062 -343.22062 -0.0028838457 -0.0018103383 -0.0039386951 -0.0029025035 -343.22062 0 Loop time of 0.794274 on 1 procs for 722 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.21748915 -343.220617172 -343.220617172 Force two-norm initial, final = 0.924523 1.73805e-05 Force max component initial, final = 0.768863 5.22448e-06 Final line search alpha, max atom move = 1 5.22448e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56123 | 0.56123 | 0.56123 | 0.0 | 70.66 Neigh | 0.10196 | 0.10196 | 0.10196 | 0.0 | 12.84 Comm | 0.042147 | 0.042147 | 0.042147 | 0.0 | 5.31 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.03 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.10 Other | | 0.08786 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1195333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195333 -343.32793 -343.32793 -3.345324 503.80635 101.72404 -615.56636 -343.32793 0 1195400 -343.33105 -343.33105 1.7604875 10.120473 10.435608 -15.274618 -343.33105 0 1195500 -343.33118 -343.33118 2.8849316 2.5922017 2.7936047 3.2689884 -343.33118 0 1195600 -343.33118 -343.33118 0.20097361 -0.27773812 0.42880638 0.45185258 -343.33118 0 1195700 -343.33118 -343.33118 0.019207491 0.05702979 0.017065745 -0.016473062 -343.33118 0 1195800 -343.33118 -343.33118 0.03340332 0.041916108 0.020798099 0.037495752 -343.33118 0 1195900 -343.33118 -343.33118 0.0023638166 0.0016348142 0.012519129 -0.007062493 -343.33118 0 1195935 -343.33118 -343.33118 -0.0033594543 -0.0032413327 -0.0062426813 -0.000594349 -343.33118 0 Loop time of 0.567507 on 1 procs for 602 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.327932817 -343.331176942 -343.331176942 Force two-norm initial, final = 1.01365 9.13924e-06 Force max component initial, final = 0.762432 7.73243e-06 Final line search alpha, max atom move = 1 7.73243e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39486 | 0.39486 | 0.39486 | 0.0 | 69.58 Neigh | 0.089186 | 0.089186 | 0.089186 | 0.0 | 15.72 Comm | 0.014917 | 0.014917 | 0.014917 | 0.0 | 2.63 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.12 Other | | 0.0677 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195935 -343.44718 -343.44718 21.837608 578.15144 108.13969 -620.77831 -343.44718 0 1196000 -343.45053 -343.45053 -1.4075778 0.44473621 3.6049492 -8.2724188 -343.45053 0 1196100 -343.45061 -343.45061 -4.9490619 -14.599664 -0.56478789 0.31726618 -343.45061 0 1196200 -343.45063 -343.45063 -0.31264824 0.079148311 -3.2320118 2.2149188 -343.45063 0 1196300 -343.45063 -343.45063 0.058103403 -0.20833469 1.2846893 -0.90204445 -343.45063 0 1196400 -343.45063 -343.45063 -0.035143614 -0.058690122 0.0083821121 -0.055122832 -343.45063 0 1196500 -343.45063 -343.45063 -0.010953432 -0.0074621105 -0.029667294 0.004269108 -343.45063 0 1196600 -343.45063 -343.45063 -0.010997052 -0.026276943 -0.0093140122 0.0025997997 -343.45063 0 1196602 -343.45063 -343.45063 -0.014016008 -0.0059232414 -0.014140207 -0.021984575 -343.45063 0 Loop time of 0.378709 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 = -343.447182776 -343.450629756 -343.450629756 Force two-norm initial, final = 1.07902 3.66568e-05 Force max component initial, final = 0.768843 2.7241e-05 Final line search alpha, max atom move = 1 2.7241e-05 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27297 | 0.27297 | 0.27297 | 0.0 | 72.08 Neigh | 0.042543 | 0.042543 | 0.042543 | 0.0 | 11.23 Comm | 0.016705 | 0.016705 | 0.016705 | 0.0 | 4.41 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.05 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.20 Other | | 0.04553 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 146 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 : 1196602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196602 -343.56264 -343.56264 2.3727698 553.80722 86.705239 -633.39415 -343.56264 0 1196700 -343.56622 -343.56622 3.1175151 5.72511 5.3160879 -1.6886526 -343.56622 0 1196800 -343.56626 -343.56626 -4.754578 -6.6956015 -2.7187093 -4.8494232 -343.56626 0 1196900 -343.56627 -343.56627 0.24768668 0.3133608 0.22347351 0.20622575 -343.56627 0 1197000 -343.56627 -343.56627 0.00078216162 0.10551614 -0.10289132 -0.00027833454 -343.56627 0 1197100 -343.56627 -343.56627 -0.0004184319 1.295158e-05 -0.0013944182 0.0001261709 -343.56627 0 1197200 -343.56627 -343.56627 -0.00070846372 -0.0010204453 -0.0017974484 0.00069250247 -343.56627 0 1197300 -343.56627 -343.56627 -1.8319285e-05 -3.6808197e-05 -1.2984571e-05 -5.1650872e-06 -343.56627 0 1197400 -343.56627 -343.56627 -3.2886162e-08 -3.0395392e-08 -7.5033066e-08 6.769971e-09 -343.56627 0 1197478 -343.56627 -343.56627 -2.8472646e-09 -3.7607321e-09 -2.8547673e-09 -1.9262945e-09 -343.56627 0 Loop time of 0.820079 on 1 procs for 876 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.562636697 -343.566265517 -343.566265517 Force two-norm initial, final = 1.06887 8.01218e-12 Force max component initial, final = 0.784461 4.65474e-12 Final line search alpha, max atom move = 1 4.65474e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63242 | 0.63242 | 0.63242 | 0.0 | 77.12 Neigh | 0.038558 | 0.038558 | 0.038558 | 0.0 | 4.70 Comm | 0.050139 | 0.050139 | 0.050139 | 0.0 | 6.11 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.12 Other | | 0.09777 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1197478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197478 -343.65901 -343.65901 -15.425824 456.47421 94.068204 -596.81989 -343.65901 0 1197500 -343.66208 -343.66208 -28.383774 -27.984077 -119.64151 62.474269 -343.66208 0 1197600 -343.66232 -343.66232 -2.1005958 -1.3445389 -2.3850692 -2.5721793 -343.66232 0 1197700 -343.66233 -343.66233 -0.85531169 -1.90291 1.5715434 -2.2345685 -343.66233 0 1197800 -343.66233 -343.66233 -0.004806222 0.095270534 0.28691643 -0.39660563 -343.66233 0 1197900 -343.66233 -343.66233 -0.11559553 -0.11206149 -0.16184095 -0.07288415 -343.66233 0 1198000 -343.66233 -343.66233 0.0064987847 0.0053303671 0.0062954504 0.0078705365 -343.66233 0 1198100 -343.66233 -343.66233 0.0050863987 0.036397427 0.0055980263 -0.026736257 -343.66233 0 1198200 -343.66233 -343.66233 0.00046375653 0.0024794232 -0.0015728062 0.00048465257 -343.66233 0 1198300 -343.66233 -343.66233 -3.1256843e-08 1.0132176e-07 -1.0009754e-06 8.0588314e-07 -343.66233 0 1198400 -343.66233 -343.66233 1.4181627e-08 -6.7212516e-08 9.0668183e-08 1.9089214e-08 -343.66233 0 1198500 -343.66233 -343.66233 -3.5644836e-09 -4.9534545e-09 -4.3917561e-10 -5.3008207e-09 -343.66233 0 1198518 -343.66233 -343.66233 -6.28618e-10 -9.0170351e-10 -4.9224332e-10 -4.9190716e-10 -343.66233 0 Loop time of 1.04103 on 1 procs for 1040 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.659008403 -343.662328753 -343.662328753 Force two-norm initial, final = 0.959383 1.80152e-12 Force max component initial, final = 0.73917 1.11616e-12 Final line search alpha, max atom move = 1 1.11616e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81676 | 0.81676 | 0.81676 | 0.0 | 78.46 Neigh | 0.042886 | 0.042886 | 0.042886 | 0.0 | 4.12 Comm | 0.031497 | 0.031497 | 0.031497 | 0.0 | 3.03 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.10 Other | | 0.1486 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1198518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198518 -343.73354 -343.73354 -84.004985 168.80975 150.67953 -571.50423 -343.73354 0 1198600 -343.73673 -343.73673 -7.9484261 -17.819264 -13.245864 7.2198497 -343.73673 0 1198700 -343.73677 -343.73677 1.4550006 0.50277104 1.7416312 2.1205995 -343.73677 0 1198800 -343.73678 -343.73678 0.31197418 1.1366412 0.015326822 -0.21604552 -343.73678 0 1198900 -343.73678 -343.73678 -0.0034132461 0.0065298772 -0.058850263 0.042080647 -343.73678 0 1199000 -343.73678 -343.73678 0.018465949 0.039049508 -0.036243872 0.052592212 -343.73678 0 1199100 -343.73678 -343.73678 0.0046994105 -0.00057139859 0.00063527759 0.014034352 -343.73678 0 1199155 -343.73678 -343.73678 -0.012059975 -0.016662491 0.011159151 -0.030676587 -343.73678 0 Loop time of 0.676903 on 1 procs for 637 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.733542916 -343.736778221 -343.736778221 Force two-norm initial, final = 0.785592 4.71753e-05 Force max component initial, final = 0.707817 3.80055e-05 Final line search alpha, max atom move = 1 3.80055e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52034 | 0.52034 | 0.52034 | 0.0 | 76.87 Neigh | 0.047897 | 0.047897 | 0.047897 | 0.0 | 7.08 Comm | 0.022991 | 0.022991 | 0.022991 | 0.0 | 3.40 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.09 Other | | 0.08489 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1199155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199155 -343.79682 -343.79682 -206.90549 -249.40179 216.10665 -587.42134 -343.79682 0 1199200 -343.80027 -343.80027 11.386915 -79.623402 43.216346 70.567802 -343.80027 0 1199300 -343.80043 -343.80043 -3.8823881 -16.315368 0.086218573 4.581985 -343.80043 0 1199400 -343.80045 -343.80045 1.5589977 1.4841249 1.7437147 1.4491535 -343.80045 0 1199500 -343.80045 -343.80045 -0.020115335 -0.035399783 -0.096102099 0.071155878 -343.80045 0 1199600 -343.80045 -343.80045 -0.015839638 -0.037048185 0.017096472 -0.0275672 -343.80045 0 1199700 -343.80045 -343.80045 1.8853619e-07 8.9689608e-05 0.0012044888 -0.0012936128 -343.80045 0 1199800 -343.80045 -343.80045 0.00010959679 0.00016210309 0.00014130621 2.5381066e-05 -343.80045 0 1199900 -343.80045 -343.80045 1.0104446e-08 3.5053028e-07 -3.2510857e-07 4.8916291e-09 -343.80045 0 1199974 -343.80045 -343.80045 -2.1608473e-08 -2.7322723e-08 -2.0162019e-08 -1.7340677e-08 -343.80045 0 Loop time of 0.826054 on 1 procs for 819 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.796822201 -343.800453352 -343.800453352 Force two-norm initial, final = 0.857956 4.82508e-11 Force max component initial, final = 0.727464 3.38362e-11 Final line search alpha, max atom move = 1 3.38362e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68114 | 0.68114 | 0.68114 | 0.0 | 82.46 Neigh | 0.045214 | 0.045214 | 0.045214 | 0.0 | 5.47 Comm | 0.029998 | 0.029998 | 0.029998 | 0.0 | 3.63 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.03 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.10 Other | | 0.06866 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199974 -343.85159 -343.85159 -270.52475 -567.34503 272.86024 -517.08947 -343.85159 0 1200000 -343.85426 -343.85426 12.416557 -19.145424 21.902131 34.492963 -343.85426 0 1200100 -343.8545 -343.8545 1.8226862 -0.13549924 1.2027917 4.400766 -343.8545 0 1200200 -343.85452 -343.85452 -0.41348037 -0.47838139 -0.32450803 -0.43755171 -343.85452 0 1200300 -343.85452 -343.85452 -0.3727221 -0.33330297 -0.04919831 -0.73566503 -343.85452 0 1200400 -343.85452 -343.85452 0.28848895 0.27504696 0.33936748 0.25105241 -343.85452 0 1200500 -343.85452 -343.85452 0.030763822 0.011377976 -0.0090949196 0.090008411 -343.85452 0 1200600 -343.85452 -343.85452 0.027060476 0.08453399 -0.0076665545 0.0043139928 -343.85452 0 1200700 -343.85452 -343.85452 0.052617637 -0.22311064 -0.091679526 0.47264307 -343.85452 0 1200800 -343.85452 -343.85452 0.11968619 0.082075984 0.15256494 0.12441765 -343.85452 0 1200900 -343.85452 -343.85452 0.032125148 0.047359735 0.014213918 0.034801791 -343.85452 0 1201000 -343.85452 -343.85452 0.048049362 0.067229944 0.028375587 0.048542556 -343.85452 0 1201100 -343.85452 -343.85452 -0.0039798474 -0.0040182827 -0.0031466854 -0.0047745742 -343.85452 0 1201200 -343.85452 -343.85452 0.00034409842 0.00073019116 8.7346497e-05 0.0002147576 -343.85452 0 1201298 -343.85452 -343.85452 -5.7478067e-07 -3.0287835e-06 2.1457284e-06 -8.4128687e-07 -343.85452 0 Loop time of 1.3117 on 1 procs for 1324 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.851590525 -343.854521824 -343.854521824 Force two-norm initial, final = 1.02406 4.75157e-09 Force max component initial, final = 0.70245 3.75103e-09 Final line search alpha, max atom move = 1 3.75103e-09 Iterations, force evaluations = 1324 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0366 | 1.0366 | 1.0366 | 0.0 | 79.03 Neigh | 0.042686 | 0.042686 | 0.042686 | 0.0 | 3.25 Comm | 0.026263 | 0.026263 | 0.026263 | 0.0 | 2.00 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.03 Modify | 0.0013463 | 0.0013463 | 0.0013463 | 0.0 | 0.10 Other | | 0.2044 | | | 15.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1201298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201298 -343.88422 -343.88422 -166.2045 -617.87068 334.06512 -214.80794 -343.88422 0 1201300 -343.8846 -343.8846 -95.074144 -123.93494 -72.33984 -88.947657 -343.8846 0 1201400 -343.8856 -343.8856 -6.775773 -4.6892854 -7.7400596 -7.8979739 -343.8856 0 1201500 -343.88561 -343.88561 -0.030638434 -0.12784343 -0.9738279 1.009756 -343.88561 0 1201600 -343.88561 -343.88561 -0.0089196837 0.053636402 -0.29744257 0.21704711 -343.88561 0 1201700 -343.88561 -343.88561 -0.0036958653 0.025338503 -0.10429024 0.067864136 -343.88561 0 1201800 -343.88561 -343.88561 -0.002450561 -0.0080258515 0.012496652 -0.011822483 -343.88561 0 1201900 -343.88561 -343.88561 0.0014626632 -0.010785839 0.002526446 0.012647383 -343.88561 0 1202000 -343.88561 -343.88561 0.0001363935 0.00011978791 0.00010431228 0.00018508032 -343.88561 0 1202100 -343.88561 -343.88561 -6.7489905e-07 8.8273055e-07 4.4985627e-07 -3.357284e-06 -343.88561 0 1202200 -343.88561 -343.88561 -4.0835206e-09 -2.9685954e-09 1.0122543e-08 -1.9404509e-08 -343.88561 0 1202259 -343.88561 -343.88561 1.3494831e-09 3.989499e-10 1.8276931e-09 1.8218063e-09 -343.88561 0 Loop time of 0.731396 on 1 procs for 961 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.884220189 -343.885612284 -343.885612284 Force two-norm initial, final = 0.916367 3.8123e-12 Force max component initial, final = 0.764825 2.26083e-12 Final line search alpha, max atom move = 1 2.26083e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57132 | 0.57132 | 0.57132 | 0.0 | 78.11 Neigh | 0.041765 | 0.041765 | 0.041765 | 0.0 | 5.71 Comm | 0.021564 | 0.021564 | 0.021564 | 0.0 | 2.95 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.04 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.14 Other | | 0.09546 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 1202259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202259 -343.88572 -343.88572 45.46226 -449.2557 399.00675 186.63573 -343.88572 0 1202300 -343.88673 -343.88673 -4.6074302 -3.6543051 -6.9007257 -3.2672599 -343.88673 0 1202400 -343.88676 -343.88676 -0.072012646 -0.51209893 -0.2770546 0.5731156 -343.88676 0 1202500 -343.88676 -343.88676 -0.41091064 -0.2461101 -1.1464059 0.15978408 -343.88676 0 1202600 -343.88676 -343.88676 -0.42085916 -0.7559477 0.092013902 -0.59864369 -343.88676 0 1202700 -343.88676 -343.88676 0.013591928 -0.055020395 0.023153721 0.072642457 -343.88676 0 1202800 -343.88676 -343.88676 -0.0010502182 0.0066832893 -0.0051631704 -0.0046707735 -343.88676 0 1202900 -343.88676 -343.88676 0.0013772853 0.003624543 -0.017289372 0.017796685 -343.88676 0 1202945 -343.88676 -343.88676 -0.0091906998 -0.0092298106 -0.022550521 0.0042082329 -343.88676 0 Loop time of 0.384608 on 1 procs for 686 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.885718018 -343.886762478 -343.886762478 Force two-norm initial, final = 0.785986 3.5325e-05 Force max component initial, final = 0.556033 2.78967e-05 Final line search alpha, max atom move = 1 2.78967e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29795 | 0.29795 | 0.29795 | 0.0 | 77.47 Neigh | 0.018576 | 0.018576 | 0.018576 | 0.0 | 4.83 Comm | 0.015858 | 0.015858 | 0.015858 | 0.0 | 4.12 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.06 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.19 Other | | 0.05124 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 1202945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202945 -343.85927 -343.85927 240.54725 -206.31981 449.32768 478.63388 -343.85927 0 1203000 -343.8616 -343.8616 -7.0851018 -16.428767 -10.094328 5.2677896 -343.8616 0 1203100 -343.86165 -343.86165 -0.18620071 -0.71113302 -0.17760844 0.33013932 -343.86165 0 1203200 -343.86165 -343.86165 2.375649 3.4639076 0.18537892 3.4776607 -343.86165 0 1203300 -343.86165 -343.86165 -0.044857443 -0.10897731 -0.10471663 0.079121615 -343.86165 0 1203400 -343.86165 -343.86165 -0.063589332 -0.017697663 -0.10298058 -0.070089756 -343.86165 0 1203500 -343.86165 -343.86165 -0.0051048802 -0.017452097 -0.0047276801 0.0068651371 -343.86165 0 1203540 -343.86165 -343.86165 -0.0015861348 0.0012496243 -0.0049942553 -0.0010137734 -343.86165 0 Loop time of 0.385881 on 1 procs for 595 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.859267011 -343.861648109 -343.861648109 Force two-norm initial, final = 0.871276 7.83566e-06 Force max component initial, final = 0.592418 6.18004e-06 Final line search alpha, max atom move = 1 6.18004e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27916 | 0.27916 | 0.27916 | 0.0 | 72.34 Neigh | 0.023696 | 0.023696 | 0.023696 | 0.0 | 6.14 Comm | 0.014215 | 0.014215 | 0.014215 | 0.0 | 3.68 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.04 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.17 Other | | 0.06797 | | | 17.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1203540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203540 -343.81349 -343.81349 371.17163 -19.422408 487.12819 645.8091 -343.81349 0 1203600 -343.81708 -343.81708 21.544366 33.052504 49.300434 -17.719841 -343.81708 0 1203700 -343.81718 -343.81718 -0.25369351 -1.800864 -0.79453517 1.8343186 -343.81718 0 1203800 -343.81718 -343.81718 0.28846805 0.20336376 -0.18338724 0.84542762 -343.81718 0 1203900 -343.81718 -343.81718 -0.084599151 -0.078394081 -0.08336782 -0.092035553 -343.81718 0 1204000 -343.81718 -343.81718 -0.001552329 -0.0031702142 -0.0017751857 0.00028841289 -343.81718 0 1204009 -343.81718 -343.81718 -0.0016090167 -0.0014055707 -0.0013383614 -0.002083118 -343.81718 0 Loop time of 0.261072 on 1 procs for 469 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 = -343.813491575 -343.817184191 -343.817184191 Force two-norm initial, final = 1.02871 4.11263e-06 Force max component initial, final = 0.799499 2.57903e-06 Final line search alpha, max atom move = 1 2.57903e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18897 | 0.18897 | 0.18897 | 0.0 | 72.38 Neigh | 0.026459 | 0.026459 | 0.026459 | 0.0 | 10.13 Comm | 0.011792 | 0.011792 | 0.011792 | 0.0 | 4.52 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.05 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.20 Other | | 0.03321 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1204009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204009 -343.75651 -343.75651 382.64916 6.2522464 463.33739 678.35784 -343.75651 0 1204100 -343.76039 -343.76039 4.1435776 11.267908 -2.8497445 4.0125694 -343.76039 0 1204200 -343.76042 -343.76042 5.466544 6.856719 3.0022308 6.5406821 -343.76042 0 1204300 -343.76043 -343.76043 -0.20369782 -0.69447042 -0.17755425 0.26093119 -343.76043 0 1204400 -343.76043 -343.76043 0.0017407906 -0.00030693662 -0.00063460504 0.0061639135 -343.76043 0 1204500 -343.76043 -343.76043 0.00016390021 0.002144322 0.0011597952 -0.0028124165 -343.76043 0 1204600 -343.76043 -343.76043 -0.0001103838 -0.00041868402 -7.2799604e-05 0.00016033223 -343.76043 0 1204700 -343.76043 -343.76043 -0.0047953646 -0.0030171892 -0.0054683804 -0.0059005241 -343.76043 0 1204800 -343.76043 -343.76043 8.1633752e-07 -4.8038504e-09 1.6855579e-06 7.6825849e-07 -343.76043 0 1204900 -343.76043 -343.76043 8.6562006e-10 -1.0827189e-08 -1.7166961e-09 1.5140746e-08 -343.76043 0 1204990 -343.76043 -343.76043 1.3010266e-09 5.2705072e-10 9.7874119e-10 2.3972879e-09 -343.76043 0 Loop time of 0.626336 on 1 procs for 981 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.756507705 -343.760425918 -343.760425918 Force two-norm initial, final = 1.04515 4.09975e-12 Force max component initial, final = 0.840063 2.96896e-12 Final line search alpha, max atom move = 1 2.96896e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48262 | 0.48262 | 0.48262 | 0.0 | 77.05 Neigh | 0.034865 | 0.034865 | 0.034865 | 0.0 | 5.57 Comm | 0.025376 | 0.025376 | 0.025376 | 0.0 | 4.05 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.05 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.18 Other | | 0.08198 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1204990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204990 -343.69565 -343.69565 228.13703 -150.38366 301.64137 533.15339 -343.69565 0 1205000 -343.69765 -343.69765 -1.2831165 -24.455785 -10.579407 31.185842 -343.69765 0 1205100 -343.69819 -343.69819 -2.8831654 12.233772 -13.42158 -7.4616877 -343.69819 0 1205200 -343.69821 -343.69821 -1.4654838 -5.4072741 -4.9346238 5.9454464 -343.69821 0 1205300 -343.69821 -343.69821 -0.038078061 0.15540064 -0.057679926 -0.2119549 -343.69821 0 1205400 -343.69821 -343.69821 0.00028629124 0.0060659508 0.0032940599 -0.008501137 -343.69821 0 1205500 -343.69821 -343.69821 -3.4816573e-05 -8.0398831e-05 -6.4332218e-05 4.0281328e-05 -343.69821 0 1205541 -343.69821 -343.69821 2.4179958e-08 5.7994432e-07 -9.7414623e-07 4.6674178e-07 -343.69821 0 Loop time of 0.32212 on 1 procs for 551 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 = -343.695646198 -343.698213395 -343.698213395 Force two-norm initial, final = 0.804363 6.01512e-09 Force max component initial, final = 0.660471 1.23208e-09 Final line search alpha, max atom move = 1 1.23208e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23682 | 0.23682 | 0.23682 | 0.0 | 73.52 Neigh | 0.030206 | 0.030206 | 0.030206 | 0.0 | 9.38 Comm | 0.014039 | 0.014039 | 0.014039 | 0.0 | 4.36 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.06 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.20 Other | | 0.04022 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1205541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205541 -343.6364 -343.6364 6.0164731 -337.45996 48.87618 306.6332 -343.6364 0 1205600 -343.63735 -343.63735 5.602157 2.9305066 -9.3689201 23.244884 -343.63735 0 1205700 -343.63738 -343.63738 0.53986304 1.4182013 -0.25472475 0.45611263 -343.63738 0 1205800 -343.63738 -343.63738 -0.032485153 -0.316659 0.21456684 0.0046367042 -343.63738 0 1205900 -343.63738 -343.63738 0.031233431 -0.2084415 -0.1299661 0.43210789 -343.63738 0 1206000 -343.63738 -343.63738 -0.0023095247 -0.010086642 -0.0013089558 0.004467024 -343.63738 0 1206100 -343.63738 -343.63738 0.00016232255 0.00020699862 3.8513012e-05 0.00024145602 -343.63738 0 1206162 -343.63738 -343.63738 3.4306496e-05 2.2225868e-05 4.483823e-05 3.585539e-05 -343.63738 0 Loop time of 0.397745 on 1 procs for 621 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.636401123 -343.637384038 -343.637384038 Force two-norm initial, final = 0.579638 7.65444e-08 Force max component initial, final = 0.418136 5.55528e-08 Final line search alpha, max atom move = 1 5.55528e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32194 | 0.32194 | 0.32194 | 0.0 | 80.94 Neigh | 0.016491 | 0.016491 | 0.016491 | 0.0 | 4.15 Comm | 0.013987 | 0.013987 | 0.013987 | 0.0 | 3.52 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.04 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.17 Other | | 0.0445 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1206162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206162 -343.58305 -343.58305 -135.339 -413.13095 -134.44655 141.5605 -343.58305 0 1206200 -343.5833 -343.5833 -2.5159753 -6.6061169 1.2261089 -2.1679178 -343.5833 0 1206300 -343.58331 -343.58331 0.93812368 0.90140957 0.9944431 0.91851836 -343.58331 0 1206400 -343.58332 -343.58332 -0.94205767 -2.5603116 -0.89621661 0.63035514 -343.58332 0 1206500 -343.58332 -343.58332 -0.051320774 -0.0090371629 -0.081114305 -0.063810856 -343.58332 0 1206600 -343.58332 -343.58332 -0.0032434539 -0.0061926015 -0.00062310242 -0.0029146579 -343.58332 0 1206700 -343.58332 -343.58332 0.00098411729 7.7343021e-05 0.0018054469 0.001069562 -343.58332 0 1206800 -343.58332 -343.58332 1.5193305e-05 2.5869741e-05 4.1627076e-06 1.5547466e-05 -343.58332 0 1206898 -343.58332 -343.58332 4.2384289e-07 4.5227775e-07 3.7089449e-07 4.4835643e-07 -343.58332 0 Loop time of 0.398642 on 1 procs for 736 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.58304754 -343.583315807 -343.583315807 Force two-norm initial, final = 0.568561 9.30334e-10 Force max component initial, final = 0.511902 5.60508e-10 Final line search alpha, max atom move = 1 5.60508e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31886 | 0.31886 | 0.31886 | 0.0 | 79.99 Neigh | 0.013391 | 0.013391 | 0.013391 | 0.0 | 3.36 Comm | 0.015583 | 0.015583 | 0.015583 | 0.0 | 3.91 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.06 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.19 Other | | 0.04983 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1206898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206898 -343.53984 -343.53984 -148.75726 -351.91446 -175.95162 81.594309 -343.53984 0 1206900 -343.53991 -343.53991 -53.501655 -75.31701 -39.03389 -46.154066 -343.53991 0 1207000 -343.53995 -343.53995 0.28854485 0.083330218 0.4991472 0.28315714 -343.53995 0 1207100 -343.53995 -343.53995 -0.013086444 0.18043352 -0.063038798 -0.15665405 -343.53995 0 1207200 -343.53995 -343.53995 -0.0080113902 0.028924751 -0.018567061 -0.034391861 -343.53995 0 1207248 -343.53995 -343.53995 0.11388989 0.11104617 0.11847534 0.11214817 -343.53995 0 Loop time of 0.191905 on 1 procs for 350 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.539844867 -343.539954485 -343.539954485 Force two-norm initial, final = 0.498566 0.000249463 Force max component initial, final = 0.435996 0.000146771 Final line search alpha, max atom move = 1 0.000146771 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14779 | 0.14779 | 0.14779 | 0.0 | 77.01 Neigh | 0.0087175 | 0.0087175 | 0.0087175 | 0.0 | 4.54 Comm | 0.0083442 | 0.0083442 | 0.0083442 | 0.0 | 4.35 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.04 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.20 Other | | 0.02659 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1207248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207248 -343.51073 -343.51073 -87.667483 -217.50534 -121.88127 76.384158 -343.51073 0 1207300 -343.51079 -343.51079 -0.28514305 -0.59319313 -0.79030634 0.52807033 -343.51079 0 1207400 -343.51079 -343.51079 -0.0096206145 -0.074033406 0.0090014416 0.036170121 -343.51079 0 1207500 -343.51079 -343.51079 0.20157893 0.066528319 0.13228785 0.40592062 -343.51079 0 1207555 -343.51079 -343.51079 -0.0011880216 -0.0022518048 0.0038714794 -0.0051837393 -343.51079 0 Loop time of 0.175055 on 1 procs for 307 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 = -343.510725395 -343.51078925 -343.51078925 Force two-norm initial, final = 0.323883 1.10934e-05 Force max component initial, final = 0.269436 6.42016e-06 Final line search alpha, max atom move = 1 6.42016e-06 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13303 | 0.13303 | 0.13303 | 0.0 | 75.99 Neigh | 0.010326 | 0.010326 | 0.010326 | 0.0 | 5.90 Comm | 0.0074918 | 0.0074918 | 0.0074918 | 0.0 | 4.28 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.05 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.21 Other | | 0.02376 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1207555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207555 -343.4992 -343.4992 -24.300703 -76.555482 -45.809047 49.462421 -343.4992 0 1207600 -343.49922 -343.49922 0.28878683 0.96503431 1.4116031 -1.510277 -343.49922 0 1207700 -343.49922 -343.49922 0.06249258 -0.20175188 -0.084980883 0.4742105 -343.49922 0 1207800 -343.49922 -343.49922 0.0014319546 -0.011114434 -0.010084179 0.025494478 -343.49922 0 1207900 -343.49922 -343.49922 -6.2245351e-05 -0.00043870086 1.1513362e-05 0.00024045145 -343.49922 0 1208000 -343.49922 -343.49922 -4.855385e-07 -2.7987064e-07 -7.0891588e-07 -4.6782899e-07 -343.49922 0 1208100 -343.49922 -343.49922 1.4815968e-08 1.1958997e-08 8.2063448e-09 2.4282562e-08 -343.49922 0 1208200 -343.49922 -343.49922 1.2603984e-09 2.6976513e-10 4.2556107e-09 -7.4418062e-10 -343.49922 0 1208223 -343.49922 -343.49922 -1.2892292e-09 -1.8631057e-09 -2.6459867e-09 6.4140482e-10 -343.49922 0 Loop time of 0.322976 on 1 procs for 668 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 = -343.499199817 -343.499222145 -343.499222145 Force two-norm initial, final = 0.127376 4.29639e-12 Force max component initial, final = 0.0948259 3.27749e-12 Final line search alpha, max atom move = 1 3.27749e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25497 | 0.25497 | 0.25497 | 0.0 | 78.94 Neigh | 0.0070748 | 0.0070748 | 0.0070748 | 0.0 | 2.19 Comm | 0.013574 | 0.013574 | 0.013574 | 0.0 | 4.20 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.05 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.21 Other | | 0.04652 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208223 -343.50681 -343.50681 27.176939 50.445759 30.883236 0.20182186 -343.50681 0 1208300 -343.50682 -343.50682 0.080252194 0.079470559 0.077085867 0.084200157 -343.50682 0 1208400 -343.50682 -343.50682 -0.15063283 -0.4084525 0.031898442 -0.075344436 -343.50682 0 1208482 -343.50682 -343.50682 -0.010147331 -0.0031678694 -0.047486493 0.020212369 -343.50682 0 Loop time of 0.135709 on 1 procs for 259 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.50681318 -343.506824253 -343.506824253 Force two-norm initial, final = 0.0744997 9.48586e-05 Force max component initial, final = 0.0624835 5.88189e-05 Final line search alpha, max atom move = 1 5.88189e-05 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10517 | 0.10517 | 0.10517 | 0.0 | 77.50 Neigh | 0.0054319 | 0.0054319 | 0.0054319 | 0.0 | 4.00 Comm | 0.0058429 | 0.0058429 | 0.0058429 | 0.0 | 4.31 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.04 Modify | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.22 Other | | 0.01891 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1208482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208482 -343.53241 -343.53241 88.185576 186.95334 107.68397 -30.080585 -343.53241 0 1208500 -343.53244 -343.53244 -0.95132987 3.3140633 -2.5452256 -3.6228273 -343.53244 0 1208600 -343.53244 -343.53244 0.10593837 0.19987268 0.10115489 0.016787527 -343.53244 0 1208700 -343.53244 -343.53244 -0.032012336 -0.057743138 -0.0052536803 -0.033040189 -343.53244 0 1208800 -343.53244 -343.53244 -0.010196832 0.0034577207 0.00084274896 -0.034890967 -343.53244 0 1208900 -343.53244 -343.53244 -0.0091981303 -0.0099585196 -0.0098815921 -0.0077542792 -343.53244 0 1209000 -343.53244 -343.53244 -1.2389376e-05 -1.1578466e-05 -1.0418815e-05 -1.5170847e-05 -343.53244 0 1209100 -343.53244 -343.53244 -6.4783961e-07 -7.9835348e-08 2.0435591e-07 -2.0680394e-06 -343.53244 0 1209199 -343.53244 -343.53244 -6.3396564e-09 -1.3684475e-08 9.1049835e-09 -1.4439477e-08 -343.53244 0 Loop time of 0.393478 on 1 procs for 717 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.532409111 -343.532443095 -343.532443095 Force two-norm initial, final = 0.270471 2.73962e-11 Force max component initial, final = 0.231571 1.78883e-11 Final line search alpha, max atom move = 1 1.78883e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32222 | 0.32222 | 0.32222 | 0.0 | 81.89 Neigh | 0.0019898 | 0.0019898 | 0.0019898 | 0.0 | 0.51 Comm | 0.014828 | 0.014828 | 0.014828 | 0.0 | 3.77 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.08 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.21 Other | | 0.05333 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1209199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209199 -343.57286 -343.57286 154.34513 326.56413 170.94078 -34.469517 -343.57286 0 1209200 -343.5729 -343.5729 -95.981837 -9.6757736 -86.942544 -191.32719 -343.5729 0 1209300 -343.57294 -343.57294 0.072063032 0.12467655 -0.5505785 0.64209104 -343.57294 0 1209400 -343.57294 -343.57294 -0.013079017 0.0047724475 -0.024749724 -0.019259774 -343.57294 0 1209444 -343.57294 -343.57294 -0.0096054997 -0.036259706 0.039164219 -0.031721012 -343.57294 0 Loop time of 0.201941 on 1 procs for 245 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.572864397 -343.572935306 -343.572935306 Force two-norm initial, final = 0.459085 7.9823e-05 Force max component initial, final = 0.404534 4.85195e-05 Final line search alpha, max atom move = 1 4.85195e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16831 | 0.16831 | 0.16831 | 0.0 | 83.35 Neigh | 0.012567 | 0.012567 | 0.012567 | 0.0 | 6.22 Comm | 0.0050838 | 0.0050838 | 0.0050838 | 0.0 | 2.52 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.04 Modify | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.12 Other | | 0.01565 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209444 -343.62448 -343.62448 162.83331 405.8849 157.61918 -75.004137 -343.62448 0 1209500 -343.62463 -343.62463 -0.095981842 -0.77341744 -0.8485087 1.3339806 -343.62463 0 1209600 -343.62463 -343.62463 -0.0094457243 -0.012553618 0.020055909 -0.035839463 -343.62463 0 1209700 -343.62463 -343.62463 0.0077140412 0.0073456064 -0.033737816 0.049534333 -343.62463 0 1209800 -343.62463 -343.62463 0.0093442109 -0.0099999371 -0.0077583307 0.045790901 -343.62463 0 1209900 -343.62463 -343.62463 -0.0012518858 -0.0020537112 0.0037285312 -0.0054304775 -343.62463 0 1210000 -343.62463 -343.62463 -0.010953618 -0.0005230429 -0.0071522753 -0.025185536 -343.62463 0 1210100 -343.62463 -343.62463 -0.0029535022 -0.0058186658 0.0021334848 -0.0051753257 -343.62463 0 1210109 -343.62463 -343.62463 0.0018465107 -0.0050173412 0.002489596 0.0080672772 -343.62463 0 Loop time of 0.30593 on 1 procs for 665 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 = -343.624475155 -343.624633403 -343.624633403 Force two-norm initial, final = 0.548666 1.25843e-05 Force max component initial, final = 0.502864 9.99782e-06 Final line search alpha, max atom move = 1 9.99782e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24246 | 0.24246 | 0.24246 | 0.0 | 79.25 Neigh | 0.0058711 | 0.0058711 | 0.0058711 | 0.0 | 1.92 Comm | 0.013608 | 0.013608 | 0.013608 | 0.0 | 4.45 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.06 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.22 Other | | 0.04313 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1210109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210109 -343.68295 -343.68295 44.150139 342.98741 3.9517704 -214.48876 -343.68295 0 1210200 -343.68357 -343.68357 -0.93765642 -0.96579054 -1.5278982 -0.31928049 -343.68357 0 1210300 -343.68357 -343.68357 0.096164902 -1.4451689 2.0045223 -0.27085871 -343.68357 0 1210400 -343.68357 -343.68357 -0.51946421 -1.2285479 0.3726947 -0.70253942 -343.68357 0 1210500 -343.68357 -343.68357 -0.11828141 -0.11498084 -0.16953515 -0.070328239 -343.68357 0 1210600 -343.68357 -343.68357 0.00066157217 0.00050529599 0.0018181961 -0.00033877558 -343.68357 0 1210700 -343.68357 -343.68357 -2.1395194e-07 3.6284862e-06 -1.6401634e-05 1.2131292e-05 -343.68357 0 1210742 -343.68357 -343.68357 -7.6375642e-07 -2.4193959e-07 -5.336968e-07 -1.5156329e-06 -343.68357 0 Loop time of 0.258912 on 1 procs for 633 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 = -343.682953854 -343.683571955 -343.683571955 Force two-norm initial, final = 0.509486 2.75305e-09 Force max component initial, final = 0.425002 1.87846e-09 Final line search alpha, max atom move = 1 1.87846e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20198 | 0.20198 | 0.20198 | 0.0 | 78.01 Neigh | 0.012649 | 0.012649 | 0.012649 | 0.0 | 4.89 Comm | 0.010943 | 0.010943 | 0.010943 | 0.0 | 4.23 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.07 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.20 Other | | 0.03265 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1210742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210742 -343.74252 -343.74252 -177.52966 146.06423 -247.73973 -430.91349 -343.74252 0 1210800 -343.7443 -343.7443 2.1353482 -1.7806521 6.9997047 1.1869921 -343.7443 0 1210900 -343.74435 -343.74435 -1.9385294 3.2089771 -5.8761626 -3.1484027 -343.74435 0 1211000 -343.74436 -343.74436 1.6245614 1.8284015 1.1687611 1.8765218 -343.74436 0 1211100 -343.74436 -343.74436 -0.028789179 0.021671785 -0.056619329 -0.051419991 -343.74436 0 1211150 -343.74436 -343.74436 0.0027599753 -0.037111029 0.051517922 -0.006126967 -343.74436 0 Loop time of 0.187652 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 = -343.742522015 -343.744357112 -343.744357112 Force two-norm initial, final = 0.662038 9.33087e-05 Force max component initial, final = 0.533976 6.38444e-05 Final line search alpha, max atom move = 1 6.38444e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13704 | 0.13704 | 0.13704 | 0.0 | 73.03 Neigh | 0.019871 | 0.019871 | 0.019871 | 0.0 | 10.59 Comm | 0.0082674 | 0.0082674 | 0.0082674 | 0.0 | 4.41 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.05 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.18 Other | | 0.02203 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1211150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211150 -343.79699 -343.79699 -347.12935 -22.342367 -434.22984 -584.81585 -343.79699 0 1211200 -343.79996 -343.79996 43.391125 73.379563 26.638641 30.15517 -343.79996 0 1211300 -343.80006 -343.80006 -0.013234429 -7.9918361 3.9901227 3.9620101 -343.80006 0 1211400 -343.80007 -343.80007 -0.28634161 0.10435448 -0.33217467 -0.63120464 -343.80007 0 1211500 -343.80007 -343.80007 0.22385299 -0.021721125 0.72401046 -0.030730357 -343.80007 0 1211600 -343.80007 -343.80007 0.22749359 0.10162484 0.4224473 0.15840863 -343.80007 0 1211700 -343.80007 -343.80007 -0.00083700567 -0.00089515582 -0.00070716974 -0.00090869145 -343.80007 0 1211800 -343.80007 -343.80007 -1.7338781e-05 -1.5629546e-05 -1.735231e-05 -1.9034486e-05 -343.80007 0 1211823 -343.80007 -343.80007 1.7298189e-06 -2.9598398e-06 5.4812609e-06 2.6680356e-06 -343.80007 0 Loop time of 0.273147 on 1 procs for 673 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 = -343.796990256 -343.80006653 -343.80006653 Force two-norm initial, final = 0.926733 8.66807e-09 Force max component initial, final = 0.724579 6.79144e-09 Final line search alpha, max atom move = 1 6.79144e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20661 | 0.20661 | 0.20661 | 0.0 | 75.64 Neigh | 0.019984 | 0.019984 | 0.019984 | 0.0 | 7.32 Comm | 0.011858 | 0.011858 | 0.011858 | 0.0 | 4.34 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.04 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.19 Other | | 0.03406 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1211823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211823 -343.84129 -343.84129 -365.42397 -19.750804 -485.44192 -591.07917 -343.84129 0 1211900 -343.84441 -343.84441 0.71410952 19.434504 3.7706309 -21.062806 -343.84441 0 1212000 -343.84444 -343.84444 0.20722951 0.4925107 1.5225413 -1.3933635 -343.84444 0 1212100 -343.84444 -343.84444 0.047471998 1.3142309 -0.21473149 -0.95708344 -343.84444 0 1212200 -343.84444 -343.84444 0.097188128 0.31380012 0.20627099 -0.22850673 -343.84444 0 1212300 -343.84444 -343.84444 0.030580491 0.026039655 0.026473787 0.039228031 -343.84444 0 1212400 -343.84444 -343.84444 0.0066746376 0.026711192 0.0038761244 -0.010563404 -343.84444 0 1212500 -343.84444 -343.84444 0.0009529018 0.002059658 0.001073831 -0.00027478359 -343.84444 0 1212600 -343.84444 -343.84444 -0.00054237693 -0.00065300851 -0.0012537635 0.00027964125 -343.84444 0 1212700 -343.84444 -343.84444 -0.00014373048 -0.00021935485 -0.0001209569 -9.0879676e-05 -343.84444 0 1212800 -343.84444 -343.84444 -3.8905645e-06 -1.4584084e-06 -1.2839658e-05 2.6263735e-06 -343.84444 0 1212892 -343.84444 -343.84444 -1.3777112e-07 -3.6891986e-07 -2.664365e-07 2.2204299e-07 -343.84444 0 Loop time of 0.498463 on 1 procs for 1069 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 = -343.841289272 -343.84443975 -343.84443975 Force two-norm initial, final = 0.970547 6.36442e-10 Force max component initial, final = 0.732124 4.56699e-10 Final line search alpha, max atom move = 1 4.56699e-10 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38098 | 0.38098 | 0.38098 | 0.0 | 76.43 Neigh | 0.028576 | 0.028576 | 0.028576 | 0.0 | 5.73 Comm | 0.021945 | 0.021945 | 0.021945 | 0.0 | 4.40 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.06 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.20 Other | | 0.06564 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1212892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212892 -343.86919 -343.86919 -255.74521 153.82002 -451.38113 -469.67451 -343.86919 0 1212900 -343.87072 -343.87072 -65.041709 -14.370023 -67.401543 -113.35356 -343.87072 0 1213000 -343.87132 -343.87132 -4.4915271 -7.1706483 -2.7813193 -3.5226136 -343.87132 0 1213100 -343.87133 -343.87133 -1.241649 -1.8462313 -1.3939638 -0.4847519 -343.87133 0 1213200 -343.87133 -343.87133 -0.064029345 -0.12940802 -0.10855443 0.045874418 -343.87133 0 1213300 -343.87133 -343.87133 -0.018193539 -0.043097929 -0.012394024 0.00091133484 -343.87133 0 1213350 -343.87133 -343.87133 -0.024115184 0.033819856 -0.02369517 -0.082470238 -343.87133 0 Loop time of 0.219974 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 = -343.869187734 -343.871326767 -343.871326767 Force two-norm initial, final = 0.845324 0.000118257 Force max component initial, final = 0.581572 0.000102114 Final line search alpha, max atom move = 1 0.000102114 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16234 | 0.16234 | 0.16234 | 0.0 | 73.80 Neigh | 0.021984 | 0.021984 | 0.021984 | 0.0 | 9.99 Comm | 0.0097735 | 0.0097735 | 0.0097735 | 0.0 | 4.44 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.06 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.18 Other | | 0.02534 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213350 -343.87387 -343.87387 -98.479663 389.31072 -408.17897 -276.57074 -343.87387 0 1213400 -343.87488 -343.87488 -2.3906727 -1.9751924 -2.1479321 -3.0488935 -343.87488 0 1213500 -343.87491 -343.87491 0.60775727 0.81013734 0.33318156 0.67995291 -343.87491 0 1213600 -343.87491 -343.87491 -0.061409051 -0.49033338 1.3809737 -1.0748674 -343.87491 0 1213700 -343.87491 -343.87491 0.20537124 -0.18359997 0.46827243 0.33144126 -343.87491 0 1213800 -343.87491 -343.87491 -0.035239032 -0.067993519 -0.035498797 -0.0022247807 -343.87491 0 1213900 -343.87491 -343.87491 -0.029294782 -0.020635918 -0.015141313 -0.052107114 -343.87491 0 1214000 -343.87491 -343.87491 -0.0161038 -0.065893013 0.018621622 -0.0010400096 -343.87491 0 1214100 -343.87491 -343.87491 -0.0031565168 0.057897177 -0.040706956 -0.026659771 -343.87491 0 1214200 -343.87491 -343.87491 0.00016596337 0.00020280041 7.8090608e-05 0.00021699911 -343.87491 0 1214258 -343.87491 -343.87491 3.2058797e-05 0.00029712142 -0.00022976799 2.8822957e-05 -343.87491 0 Loop time of 0.429753 on 1 procs for 908 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.873870948 -343.87491166 -343.87491166 Force two-norm initial, final = 0.784347 4.67045e-07 Force max component initial, final = 0.505319 3.67595e-07 Final line search alpha, max atom move = 1 3.67595e-07 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34612 | 0.34612 | 0.34612 | 0.0 | 80.54 Neigh | 0.016838 | 0.016838 | 0.016838 | 0.0 | 3.92 Comm | 0.016212 | 0.016212 | 0.016212 | 0.0 | 3.77 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.05 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.19 Other | | 0.04957 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214258 -343.85009 -343.85009 97.381925 588.09242 -351.29068 55.344033 -343.85009 0 1214300 -343.85106 -343.85106 9.025864 29.733046 -0.2080987 -2.4473557 -343.85106 0 1214400 -343.85109 -343.85109 2.6295993 4.8821698 -0.043832254 3.0504605 -343.85109 0 1214500 -343.8511 -343.8511 1.1579667 -0.13164679 1.5872826 2.0182643 -343.8511 0 1214600 -343.8511 -343.8511 -0.35339915 -0.35333551 -0.82879178 0.12192983 -343.8511 0 1214700 -343.8511 -343.8511 0.10392404 0.20917141 0.11483661 -0.0122359 -343.8511 0 1214800 -343.8511 -343.8511 0.019906281 0.0079427512 0.033433465 0.018342626 -343.8511 0 1214822 -343.8511 -343.8511 0.028109661 0.043754418 0.012934886 0.02763968 -343.8511 0 Loop time of 0.258666 on 1 procs for 564 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 = -343.850087942 -343.851096773 -343.851096773 Force two-norm initial, final = 0.856104 9.15199e-05 Force max component initial, final = 0.727992 5.41318e-05 Final line search alpha, max atom move = 1 5.41318e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19801 | 0.19801 | 0.19801 | 0.0 | 76.55 Neigh | 0.016954 | 0.016954 | 0.016954 | 0.0 | 6.55 Comm | 0.011093 | 0.011093 | 0.011093 | 0.0 | 4.29 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.08 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.18 Other | | 0.03195 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1214822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214822 -343.80197 -343.80197 223.84892 571.30676 -290.74708 390.98707 -343.80197 0 1214900 -343.80407 -343.80407 8.150924 -11.59387 23.115185 12.931457 -343.80407 0 1215000 -343.80409 -343.80409 1.5697309 0.61340279 2.6140212 1.4817687 -343.80409 0 1215100 -343.8041 -343.8041 1.9140182 3.7157069 0.1738699 1.8524778 -343.8041 0 1215200 -343.8041 -343.8041 -0.014548775 -0.0045551659 -0.015823001 -0.023268159 -343.8041 0 1215300 -343.8041 -343.8041 -0.0070239054 0.01345872 -0.025400635 -0.0091298008 -343.8041 0 1215400 -343.8041 -343.8041 -0.0014035339 -0.0021076368 -0.00060394005 -0.001499025 -343.8041 0 1215500 -343.8041 -343.8041 -3.4707291e-06 1.1882141e-05 -1.5543439e-05 -6.750889e-06 -343.8041 0 1215600 -343.8041 -343.8041 -5.9215581e-08 -4.3711651e-08 -5.2271985e-08 -8.1663107e-08 -343.8041 0 1215660 -343.8041 -343.8041 -1.5063043e-09 -3.1329839e-09 4.0149758e-10 -1.7874267e-09 -343.8041 0 Loop time of 0.418577 on 1 procs for 838 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.801966402 -343.804097599 -343.804097599 Force two-norm initial, final = 0.943771 5.26653e-12 Force max component initial, final = 0.707275 3.87713e-12 Final line search alpha, max atom move = 1 3.87713e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32213 | 0.32213 | 0.32213 | 0.0 | 76.96 Neigh | 0.020699 | 0.020699 | 0.020699 | 0.0 | 4.95 Comm | 0.015682 | 0.015682 | 0.015682 | 0.0 | 3.75 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.05 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.18 Other | | 0.0591 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1215660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215660 -343.74205 -343.74205 223.07403 342.6996 -233.42846 559.95095 -343.74205 0 1215700 -343.74516 -343.74516 8.3768396 -4.1306867 7.1395637 22.121642 -343.74516 0 1215800 -343.74527 -343.74527 -6.3776816 -6.6473089 -3.691578 -8.7941581 -343.74527 0 1215900 -343.74528 -343.74528 -0.19738725 -0.23010622 0.7083948 -1.0704503 -343.74528 0 1216000 -343.74528 -343.74528 0.1285725 0.052097593 0.12716959 0.20645031 -343.74528 0 1216100 -343.74528 -343.74528 0.023954601 0.034558338 0.0055188276 0.031786638 -343.74528 0 1216198 -343.74528 -343.74528 5.2022723e-05 2.9196328e-05 5.9362597e-05 6.7509244e-05 -343.74528 0 Loop time of 0.257003 on 1 procs for 538 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 = -343.742049459 -343.74527889 -343.74527889 Force two-norm initial, final = 0.889398 1.2267e-07 Force max component initial, final = 0.693355 8.35897e-08 Final line search alpha, max atom move = 1 8.35897e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1913 | 0.1913 | 0.1913 | 0.0 | 74.43 Neigh | 0.022816 | 0.022816 | 0.022816 | 0.0 | 8.88 Comm | 0.011405 | 0.011405 | 0.011405 | 0.0 | 4.44 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.04 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.20 Other | | 0.03088 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1216198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216198 -343.67311 -343.67311 123.95228 -37.654436 -169.98321 579.49449 -343.67311 0 1216200 -343.67334 -343.67334 -46.792507 -12.975954 3.004806 -130.40637 -343.67334 0 1216300 -343.67614 -343.67614 -4.8784227 -5.8742231 4.7149023 -13.475947 -343.67614 0 1216400 -343.67616 -343.67616 -0.31559246 0.13640302 -1.1291103 0.045929884 -343.67616 0 1216500 -343.67616 -343.67616 0.0091386875 0.0067264014 0.0082318916 0.01245777 -343.67616 0 1216600 -343.67616 -343.67616 -2.2161171e-06 -5.1980815e-06 -7.0633738e-06 5.613104e-06 -343.67616 0 1216700 -343.67616 -343.67616 -1.9638563e-08 -1.6130276e-08 -9.252053e-08 4.9735116e-08 -343.67616 0 1216800 -343.67616 -343.67616 -5.1073102e-09 -1.1562897e-08 -1.2849481e-09 -2.4740859e-09 -343.67616 0 1216870 -343.67616 -343.67616 -1.9627384e-09 5.7347992e-10 -3.7772699e-09 -2.6844251e-09 -343.67616 0 Loop time of 0.299573 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 = -343.673107944 -343.676157188 -343.676157188 Force two-norm initial, final = 0.780821 8.61233e-12 Force max component initial, final = 0.717692 4.67902e-12 Final line search alpha, max atom move = 1 4.67902e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22787 | 0.22787 | 0.22787 | 0.0 | 76.06 Neigh | 0.021976 | 0.021976 | 0.021976 | 0.0 | 7.34 Comm | 0.012951 | 0.012951 | 0.012951 | 0.0 | 4.32 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.05 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.18 Other | | 0.0361 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216870 -343.58289 -343.58289 26.839201 -403.66187 -114.16343 598.34291 -343.58289 0 1216900 -343.58584 -343.58584 10.240775 10.053902 15.132078 5.5363458 -343.58584 0 1217000 -343.586 -343.586 12.124764 13.659175 13.860255 8.8548619 -343.586 0 1217100 -343.58601 -343.58601 -2.3754172 -1.8729494 -3.8834132 -1.3698889 -343.58601 0 1217200 -343.58601 -343.58601 0.011957497 0.057222616 -0.16966085 0.14831072 -343.58601 0 1217300 -343.58601 -343.58601 5.0952555e-06 2.787376e-05 -0.00033176351 0.00031917552 -343.58601 0 1217400 -343.58601 -343.58601 2.9334675e-07 -3.7238031e-05 2.9548451e-05 8.5696203e-06 -343.58601 0 1217500 -343.58601 -343.58601 8.8050205e-07 7.0545729e-06 5.2789921e-06 -9.6920589e-06 -343.58601 0 1217600 -343.58601 -343.58601 -2.1902081e-08 -2.9146148e-08 -1.704352e-08 -1.9516576e-08 -343.58601 0 1217700 -343.58601 -343.58601 5.8817834e-09 1.3690338e-08 -9.2379745e-09 1.3192987e-08 -343.58601 0 1217707 -343.58601 -343.58601 1.8298428e-09 -6.0921964e-10 3.622688e-09 2.4760599e-09 -343.58601 0 Loop time of 0.41848 on 1 procs for 837 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.582891784 -343.586008397 -343.586008397 Force two-norm initial, final = 0.931581 7.19222e-12 Force max component initial, final = 0.74109 4.48657e-12 Final line search alpha, max atom move = 1 4.48657e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32716 | 0.32716 | 0.32716 | 0.0 | 78.18 Neigh | 0.017543 | 0.017543 | 0.017543 | 0.0 | 4.19 Comm | 0.01578 | 0.01578 | 0.01578 | 0.0 | 3.77 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.06 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.18 Other | | 0.05701 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1217707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217707 -343.47021 -343.47021 -18.635739 -597.29329 -101.72439 643.11047 -343.47021 0 1217800 -343.47372 -343.47372 17.673308 33.645846 21.530868 -2.1567893 -343.47372 0 1217900 -343.47376 -343.47376 -0.14988244 2.8529525 -0.57900342 -2.7235964 -343.47376 0 1218000 -343.47376 -343.47376 -0.38611317 -0.36243712 -0.37225824 -0.42364414 -343.47376 0 1218100 -343.47376 -343.47376 -0.032503484 -0.078033545 -0.015471345 -0.0040055616 -343.47376 0 1218200 -343.47376 -343.47376 0.0055086251 0.0023746876 0.0088220741 0.0053291137 -343.47376 0 1218300 -343.47376 -343.47376 2.6988021e-05 3.3924798e-05 2.6988576e-05 2.0050688e-05 -343.47376 0 1218400 -343.47376 -343.47376 9.4348826e-07 4.0756748e-07 5.6047164e-07 1.8624257e-06 -343.47376 0 1218500 -343.47376 -343.47376 -2.5302523e-08 -4.119877e-08 -2.0679106e-08 -1.4029695e-08 -343.47376 0 1218600 -343.47376 -343.47376 8.3112305e-09 3.0968205e-08 3.0511821e-09 -9.0856954e-09 -343.47376 0 1218700 -343.47376 -343.47376 -3.5089835e-09 -7.2790737e-09 -5.416942e-09 2.1690651e-09 -343.47376 0 1218739 -343.47376 -343.47376 -1.0295715e-08 -1.1615758e-08 -5.5750398e-09 -1.3696348e-08 -343.47376 0 Loop time of 0.485615 on 1 procs for 1032 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.470211163 -343.473762594 -343.473762594 Force two-norm initial, final = 1.11798 2.33348e-11 Force max component initial, final = 0.796525 1.69555e-11 Final line search alpha, max atom move = 1 1.69555e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37711 | 0.37711 | 0.37711 | 0.0 | 77.66 Neigh | 0.026407 | 0.026407 | 0.026407 | 0.0 | 5.44 Comm | 0.020743 | 0.020743 | 0.020743 | 0.0 | 4.27 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.06 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.19 Other | | 0.06015 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218739 -343.35045 -343.35045 -29.115767 -631.68516 -120.1866 664.52446 -343.35045 0 1218800 -343.35395 -343.35395 -3.3265619 -21.499122 -0.46344446 11.982881 -343.35395 0 1218900 -343.35404 -343.35404 -0.68505404 -0.22091999 0.06792279 -1.9021649 -343.35404 0 1219000 -343.35406 -343.35406 -0.25011341 -3.4301377 0.026416604 2.6533809 -343.35406 0 1219100 -343.35406 -343.35406 -0.0057211127 -0.019661258 -0.054298555 0.056796475 -343.35406 0 1219200 -343.35406 -343.35406 -0.0025049862 -0.0021538547 -0.0027408829 -0.0026202209 -343.35406 0 1219300 -343.35406 -343.35406 3.1650711e-06 -3.5740092e-05 4.9518302e-05 -4.2829971e-06 -343.35406 0 1219393 -343.35406 -343.35406 1.7374249e-07 1.0756365e-06 3.8876155e-07 -9.4317058e-07 -343.35406 0 Loop time of 0.313395 on 1 procs for 654 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 = -343.350450864 -343.354056306 -343.354056306 Force two-norm initial, final = 1.16776 1.88722e-09 Force max component initial, final = 0.823026 1.33299e-09 Final line search alpha, max atom move = 1 1.33299e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22959 | 0.22959 | 0.22959 | 0.0 | 73.26 Neigh | 0.032567 | 0.032567 | 0.032567 | 0.0 | 10.39 Comm | 0.013715 | 0.013715 | 0.013715 | 0.0 | 4.38 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.05 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.17 Other | | 0.03681 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1219393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219393 -343.39507 -343.39507 9.3727659 46.398735 205.45579 -223.73623 -343.39507 0 1219400 -343.39537 -343.39537 -5.5550812 -69.299651 16.261059 36.373348 -343.39537 0 1219500 -343.39548 -343.39548 -4.2254681 -2.8613355 -6.4169822 -3.3980867 -343.39548 0 1219600 -343.39549 -343.39549 0.052683155 0.025079614 -0.0081529584 0.14112281 -343.39549 0 1219700 -343.39549 -343.39549 -0.024979562 -0.014132235 -0.037963041 -0.022843409 -343.39549 0 1219785 -343.39549 -343.39549 0.0052797259 -0.0057852613 -0.0032214367 0.024845876 -343.39549 0 Loop time of 0.215814 on 1 procs for 392 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.395069114 -343.395486384 -343.395486384 Force two-norm initial, final = 0.387705 3.19013e-05 Force max component initial, final = 0.2771 3.07767e-05 Final line search alpha, max atom move = 1 3.07767e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16809 | 0.16809 | 0.16809 | 0.0 | 77.89 Neigh | 0.016476 | 0.016476 | 0.016476 | 0.0 | 7.63 Comm | 0.0081708 | 0.0081708 | 0.0081708 | 0.0 | 3.79 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.04 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.16 Other | | 0.02263 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1219785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219785 -343.28296 -343.28296 -11.851418 -530.04677 -137.22695 631.71947 -343.28296 0 1219800 -343.28566 -343.28566 11.52178 3.6117943 -2.7932352 33.746781 -343.28566 0 1219900 -343.28605 -343.28605 9.9674158 -2.497855 12.110536 20.289566 -343.28605 0 1220000 -343.28607 -343.28607 -0.19865378 0.053076681 0.19581722 -0.84485524 -343.28607 0 1220100 -343.28607 -343.28607 -0.082639164 -0.20567492 0.29289762 -0.33514019 -343.28607 0 1220200 -343.28607 -343.28607 -0.5368534 -0.30396845 -0.5979774 -0.70861437 -343.28607 0 1220300 -343.28607 -343.28607 -0.22322962 -0.16807828 -0.23775832 -0.26385226 -343.28607 0 1220400 -343.28607 -343.28607 -0.30274041 -0.31696931 -0.27892403 -0.31232788 -343.28607 0 1220500 -343.28607 -343.28607 0.22471953 0.096864801 0.34748564 0.22980814 -343.28607 0 1220600 -343.28607 -343.28607 -0.011876994 0.11548406 -0.10461636 -0.04649868 -343.28607 0 1220700 -343.28607 -343.28607 0.019685422 0.030180377 0.008615059 0.020260829 -343.28607 0 1220800 -343.28607 -343.28607 0.0031881477 0.011540181 0.00022681081 -0.0022025492 -343.28607 0 1220840 -343.28607 -343.28607 0.00030728425 -0.0078099998 0.018146009 -0.0094141568 -343.28607 0 Loop time of 0.497543 on 1 procs for 1055 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.28295986 -343.286069662 -343.286069662 Force two-norm initial, final = 1.05685 2.75228e-05 Force max component initial, final = 0.782389 2.24729e-05 Final line search alpha, max atom move = 1 2.24729e-05 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3898 | 0.3898 | 0.3898 | 0.0 | 78.35 Neigh | 0.025234 | 0.025234 | 0.025234 | 0.0 | 5.07 Comm | 0.020383 | 0.020383 | 0.020383 | 0.0 | 4.10 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.06 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.20 Other | | 0.0608 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220840 -343.18509 -343.18509 41.766676 -415.00935 -100.7904 641.09977 -343.18509 0 1220900 -343.188 -343.188 -3.1618804 23.166035 -44.526472 11.874796 -343.188 0 1221000 -343.1881 -343.1881 -4.4854248 -2.7998447 -7.3386643 -3.3177655 -343.1881 0 1221100 -343.1881 -343.1881 -3.5129717 -3.5547764 -1.639857 -5.3442815 -343.1881 0 1221200 -343.1881 -343.1881 0.020131377 0.032040114 0.0081831326 0.020170883 -343.1881 0 1221300 -343.1881 -343.1881 0.00055289754 -0.00059062362 0.001221177 0.0010281392 -343.1881 0 1221400 -343.1881 -343.1881 0.00011547421 0.00017540383 4.3489717e-05 0.00012752909 -343.1881 0 1221500 -343.1881 -343.1881 3.1924979e-06 -6.2071358e-06 9.3593516e-06 6.4252778e-06 -343.1881 0 1221553 -343.1881 -343.1881 4.4064091e-08 1.1619018e-07 3.847968e-09 1.215412e-08 -343.1881 0 Loop time of 0.331557 on 1 procs for 713 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 = -343.18508973 -343.188098498 -343.188098498 Force two-norm initial, final = 0.977434 1.83864e-10 Force max component initial, final = 0.794025 1.4397e-10 Final line search alpha, max atom move = 1 1.4397e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25397 | 0.25397 | 0.25397 | 0.0 | 76.60 Neigh | 0.024693 | 0.024693 | 0.024693 | 0.0 | 7.45 Comm | 0.013748 | 0.013748 | 0.013748 | 0.0 | 4.15 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.05 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.18 Other | | 0.03841 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1221553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221553 -343.10152 -343.10152 87.045015 -299.25923 -62.863888 623.25816 -343.10152 0 1221600 -343.10415 -343.10415 -66.905209 -44.22028 -56.86888 -99.626467 -343.10415 0 1221700 -343.10428 -343.10428 -2.0062213 -3.9634662 2.449285 -4.5044826 -343.10428 0 1221800 -343.10428 -343.10428 5.4535887 9.0924174 1.6955064 5.5728424 -343.10428 0 1221900 -343.10428 -343.10428 0.262327 0.29237259 0.2571375 0.2374709 -343.10428 0 1222000 -343.10428 -343.10428 -0.041443672 -0.0031957129 -0.050003188 -0.071132114 -343.10428 0 1222100 -343.10428 -343.10428 0.0019905141 -0.019363663 0.024148634 0.001186571 -343.10428 0 1222200 -343.10428 -343.10428 0.0011350732 0.0013577009 0.00033082059 0.001716698 -343.10428 0 1222300 -343.10428 -343.10428 -0.00075871446 -0.00050600752 -0.00048807606 -0.0012820598 -343.10428 0 1222334 -343.10428 -343.10428 5.015579e-08 -1.6354617e-07 -1.8095798e-07 4.9497152e-07 -343.10428 0 Loop time of 0.379846 on 1 procs for 781 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 = -343.101519526 -343.104284962 -343.104284962 Force two-norm initial, final = 0.884077 1.22019e-09 Force max component initial, final = 0.771987 6.12955e-10 Final line search alpha, max atom move = 1 6.12955e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29308 | 0.29308 | 0.29308 | 0.0 | 77.16 Neigh | 0.025546 | 0.025546 | 0.025546 | 0.0 | 6.73 Comm | 0.015664 | 0.015664 | 0.015664 | 0.0 | 4.12 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.06 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.17 Other | | 0.04466 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1222334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222334 -343.03431 -343.03431 106.45831 -202.66843 -42.420421 564.46379 -343.03431 0 1222400 -343.03651 -343.03651 -28.544646 -39.582501 -26.222354 -19.829083 -343.03651 0 1222500 -343.03656 -343.03656 -9.9183239 2.3962778 -2.0853166 -30.065933 -343.03656 0 1222600 -343.03657 -343.03657 -2.8146957 -3.4596409 1.9043582 -6.8888045 -343.03657 0 1222700 -343.03657 -343.03657 -0.13055662 -0.12917681 -0.1946149 -0.067878164 -343.03657 0 1222800 -343.03657 -343.03657 0.043383838 0.24082934 -0.098372319 -0.012305507 -343.03657 0 1222900 -343.03657 -343.03657 0.0084550996 0.0022499361 -0.0030289893 0.026144352 -343.03657 0 1223000 -343.03657 -343.03657 -0.00017424097 -9.5772906e-06 0.00028021231 -0.00079335794 -343.03657 0 1223100 -343.03657 -343.03657 8.1714085e-07 7.9868125e-07 9.4243476e-07 7.1030654e-07 -343.03657 0 1223166 -343.03657 -343.03657 -1.4914145e-08 2.785266e-10 -2.2160063e-08 -2.2860898e-08 -343.03657 0 Loop time of 0.456582 on 1 procs for 832 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.034308228 -343.036568566 -343.036568566 Force two-norm initial, final = 0.767504 4.11454e-11 Force max component initial, final = 0.699249 2.83157e-11 Final line search alpha, max atom move = 1 2.83157e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34612 | 0.34612 | 0.34612 | 0.0 | 75.81 Neigh | 0.034691 | 0.034691 | 0.034691 | 0.0 | 7.60 Comm | 0.018467 | 0.018467 | 0.018467 | 0.0 | 4.04 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.04 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.20 Other | | 0.05623 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 121 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 : 1223166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223166 -342.98502 -342.98502 97.977462 -132.04145 -30.279345 456.25318 -342.98502 0 1223200 -342.98642 -342.98642 1.6560289 5.7435944 -0.59915569 -0.17635199 -342.98642 0 1223300 -342.98653 -342.98653 -2.4082141 -2.8030756 -1.91073 -2.5108367 -342.98653 0 1223400 -342.98653 -342.98653 -0.55077358 -0.81437177 -0.35098446 -0.48696453 -342.98653 0 1223500 -342.98653 -342.98653 0.037484282 0.14824387 -0.027854742 -0.0079362806 -342.98653 0 1223600 -342.98653 -342.98653 -0.0021087328 -0.0018371575 -0.0013876069 -0.0031014341 -342.98653 0 1223601 -342.98653 -342.98653 2.3380042e-05 -3.3192458e-06 2.1593249e-05 5.1866121e-05 -342.98653 0 Loop time of 0.294668 on 1 procs for 435 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.985023401 -342.986528141 -342.986528141 Force two-norm initial, final = 0.608537 5.5275e-07 Force max component initial, final = 0.565281 1.59624e-07 Final line search alpha, max atom move = 1 1.59624e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21432 | 0.21432 | 0.21432 | 0.0 | 72.73 Neigh | 0.029117 | 0.029117 | 0.029117 | 0.0 | 9.88 Comm | 0.010527 | 0.010527 | 0.010527 | 0.0 | 3.57 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.14 Other | | 0.04019 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 98 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 : 1223601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223601 -342.95334 -342.95334 67.327869 -84.0005 -23.415338 309.39944 -342.95334 0 1223700 -342.95405 -342.95405 1.0562135 0.11330208 2.4005681 0.65477027 -342.95405 0 1223800 -342.95406 -342.95406 -0.20026065 -0.53787516 -0.90385031 0.84094352 -342.95406 0 1223900 -342.95406 -342.95406 -0.31398127 -0.21570388 -0.034546373 -0.69169354 -342.95406 0 1224000 -342.95406 -342.95406 -0.63472564 -0.10356038 -1.1360017 -0.66461485 -342.95406 0 1224100 -342.95406 -342.95406 -0.18510766 0.055851883 -0.43532034 -0.17585451 -342.95406 0 1224200 -342.95406 -342.95406 -0.14588063 -0.15152067 -0.056377383 -0.22974384 -342.95406 0 1224300 -342.95406 -342.95406 -0.85650346 -0.83080699 -1.2147559 -0.52394755 -342.95406 0 1224400 -342.95406 -342.95406 -0.12239555 -0.15462969 -0.069019737 -0.14353723 -342.95406 0 1224500 -342.95406 -342.95406 -0.0027999191 -0.010536283 -0.0025785418 0.0047150671 -342.95406 0 1224600 -342.95406 -342.95406 0.00092941504 -0.0012828675 0.001439884 0.0026312287 -342.95406 0 1224657 -342.95406 -342.95406 -0.00075591254 -0.00078171671 -0.00066095796 -0.00082506295 -342.95406 0 Loop time of 0.514275 on 1 procs for 1056 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.95333579 -342.954061303 -342.954061303 Force two-norm initial, final = 0.411736 2.46243e-06 Force max component initial, final = 0.383385 1.02229e-06 Final line search alpha, max atom move = 1 1.02229e-06 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40952 | 0.40952 | 0.40952 | 0.0 | 79.63 Neigh | 0.021486 | 0.021486 | 0.021486 | 0.0 | 4.18 Comm | 0.020221 | 0.020221 | 0.020221 | 0.0 | 3.93 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.05 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.19 Other | | 0.06182 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224657 -342.93748 -342.93748 29.140468 -48.182826 -16.389352 151.99358 -342.93748 0 1224700 -342.93768 -342.93768 -10.811876 -21.927293 0.96048574 -11.468822 -342.93768 0 1224800 -342.93769 -342.93769 -0.42766643 -0.48062078 -0.3199287 -0.48244979 -342.93769 0 1224900 -342.93769 -342.93769 0.099785818 -0.21068213 -0.034136255 0.54417584 -342.93769 0 1225000 -342.93769 -342.93769 0.10102777 0.19191272 0.040129459 0.071041123 -342.93769 0 1225100 -342.93769 -342.93769 -0.054071313 -0.13470699 -0.051004523 0.023497579 -342.93769 0 1225200 -342.93769 -342.93769 -0.067605063 -0.10979753 0.14003178 -0.23304945 -342.93769 0 1225300 -342.93769 -342.93769 -0.066344082 -0.087868235 -0.041380416 -0.069783596 -342.93769 0 1225400 -342.93769 -342.93769 0.0010373881 -0.004740469 0.0036462462 0.0042063872 -342.93769 0 1225500 -342.93769 -342.93769 -0.0002210196 -0.00014339222 -0.00012101132 -0.00039865525 -342.93769 0 1225600 -342.93769 -342.93769 -0.00014549614 -0.00018629472 -0.00017386363 -7.6330072e-05 -342.93769 0 1225700 -342.93769 -342.93769 -1.8505173e-06 1.5852864e-07 -1.5424005e-05 9.7139248e-06 -342.93769 0 1225800 -342.93769 -342.93769 1.9298012e-08 -4.4465817e-08 5.7393505e-08 4.496635e-08 -342.93769 0 1225818 -342.93769 -342.93769 -1.252599e-07 -8.4002371e-08 -1.4487969e-07 -1.4689765e-07 -342.93769 0 Loop time of 0.523766 on 1 procs for 1161 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.937480653 -342.93769046 -342.93769046 Force two-norm initial, final = 0.206344 2.76835e-10 Force max component initial, final = 0.188356 1.82034e-10 Final line search alpha, max atom move = 1 1.82034e-10 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42326 | 0.42326 | 0.42326 | 0.0 | 80.81 Neigh | 0.010133 | 0.010133 | 0.010133 | 0.0 | 1.93 Comm | 0.02063 | 0.02063 | 0.02063 | 0.0 | 3.94 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.05 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.20 Other | | 0.06842 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1225818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225818 -342.93636 -342.93636 2.1123915 -4.1762982 -1.5451515 12.058624 -342.93636 0 1225900 -342.93639 -342.93639 -2.6073104 -2.058444 -3.9477776 -1.8157094 -342.93639 0 1226000 -342.93639 -342.93639 0.1532907 -0.073834404 0.20282616 0.33088035 -342.93639 0 1226100 -342.93639 -342.93639 0.15559656 0.46518008 -0.1071532 0.1087628 -342.93639 0 1226200 -342.93639 -342.93639 -0.46124095 -0.65654457 -0.20235491 -0.52482339 -342.93639 0 1226300 -342.93639 -342.93639 0.015685475 0.0051055825 0.018368493 0.02358235 -342.93639 0 1226400 -342.93639 -342.93639 0.027159157 0.032760029 0.019608447 0.029108995 -342.93639 0 1226500 -342.93639 -342.93639 0.025432837 0.044643727 0.020059757 0.011595026 -342.93639 0 1226600 -342.93639 -342.93639 0.00063901341 -0.0066503912 0.00081488262 0.0077525488 -342.93639 0 1226700 -342.93639 -342.93639 0.00025138968 0.00021080646 0.0001439282 0.00039943438 -342.93639 0 1226800 -342.93639 -342.93639 1.3008312e-05 1.4708133e-05 1.1236096e-05 1.3080709e-05 -342.93639 0 1226870 -342.93639 -342.93639 1.478648e-07 -1.95271e-07 -4.99724e-08 6.888378e-07 -342.93639 0 Loop time of 0.480932 on 1 procs for 1052 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.936355965 -342.936391532 -342.936391532 Force two-norm initial, final = 0.0278723 1.01514e-09 Force max component initial, final = 0.0149441 8.53663e-10 Final line search alpha, max atom move = 1 8.53663e-10 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38774 | 0.38774 | 0.38774 | 0.0 | 80.62 Neigh | 0.0093105 | 0.0093105 | 0.0093105 | 0.0 | 1.94 Comm | 0.019567 | 0.019567 | 0.019567 | 0.0 | 4.07 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.05 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.20 Other | | 0.06312 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1226870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226870 -342.94992 -342.94992 -22.01475 41.342882 14.906683 -122.29381 -342.94992 0 1226900 -342.95005 -342.95005 -22.430105 -10.296307 -8.66038 -48.333629 -342.95005 0 1227000 -342.95007 -342.95007 -0.31403469 0.5105528 0.074772309 -1.5274292 -342.95007 0 1227100 -342.95007 -342.95007 0.21505081 0.54581892 0.2252021 -0.1258686 -342.95007 0 1227200 -342.95007 -342.95007 0.34259733 -0.20420307 0.36603425 0.86596083 -342.95007 0 1227300 -342.95007 -342.95007 -0.026753937 -0.054291021 -0.11649148 0.090520686 -342.95007 0 1227400 -342.95007 -342.95007 -0.036925667 -0.056088973 -0.082360306 0.027672278 -342.95007 0 1227500 -342.95007 -342.95007 -0.0026844727 -0.0004820287 -0.0015884901 -0.0059828992 -342.95007 0 1227600 -342.95007 -342.95007 -0.00076298701 -0.0050660081 -0.0047247885 0.0075018356 -342.95007 0 1227700 -342.95007 -342.95007 -0.00028136831 -0.00031120493 -0.00025333369 -0.00027956632 -342.95007 0 1227796 -342.95007 -342.95007 5.2489054e-07 2.5062253e-07 6.8117488e-07 6.4287422e-07 -342.95007 0 Loop time of 0.438495 on 1 procs for 926 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 = -342.949917033 -342.950069216 -342.950069216 Force two-norm initial, final = 0.167593 1.49809e-09 Force max component initial, final = 0.151557 8.44144e-10 Final line search alpha, max atom move = 1 8.44144e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35003 | 0.35003 | 0.35003 | 0.0 | 79.83 Neigh | 0.013538 | 0.013538 | 0.013538 | 0.0 | 3.09 Comm | 0.017876 | 0.017876 | 0.017876 | 0.0 | 4.08 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.05 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.20 Other | | 0.05593 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1227796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227796 -342.97902 -342.97902 -54.651418 78.377499 24.522876 -266.85463 -342.97902 0 1227800 -342.97914 -342.97914 179.30957 165.86504 217.97036 154.09331 -342.97914 0 1227900 -342.97959 -342.97959 -0.45397313 4.8189704 -5.3238827 -0.85700712 -342.97959 0 1228000 -342.9796 -342.9796 -1.8469997 -3.2705122 -1.2148074 -1.0556794 -342.9796 0 1228100 -342.97961 -342.97961 0.098228851 0.4565297 -0.074671378 -0.087171767 -342.97961 0 1228200 -342.97961 -342.97961 -0.012411568 0.05587413 -0.091157448 -0.0019513852 -342.97961 0 1228232 -342.97961 -342.97961 0.0024241891 0.0023957086 0.001770737 0.0031061218 -342.97961 0 Loop time of 0.23197 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 = -342.979024687 -342.979606063 -342.979606063 Force two-norm initial, final = 0.357465 6.14721e-06 Force max component initial, final = 0.330699 3.84948e-06 Final line search alpha, max atom move = 1 3.84948e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16826 | 0.16826 | 0.16826 | 0.0 | 72.54 Neigh | 0.026129 | 0.026129 | 0.026129 | 0.0 | 11.26 Comm | 0.010494 | 0.010494 | 0.010494 | 0.0 | 4.52 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.08 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.18 Other | | 0.0265 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 98 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 : 1228232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228232 -343.0252 -343.0252 -87.015583 117.43747 31.214517 -409.69873 -343.0252 0 1228300 -343.02648 -343.02648 -43.502347 -40.256242 -52.344899 -37.9059 -343.02648 0 1228400 -343.02651 -343.02651 14.657075 33.455198 -6.9292587 17.445286 -343.02651 0 1228500 -343.02651 -343.02651 0.83804164 -0.14476461 1.7249228 0.93396668 -343.02651 0 1228600 -343.02651 -343.02651 -0.0054175968 -0.016103934 -0.011817873 0.011669017 -343.02651 0 1228690 -343.02651 -343.02651 0.0010724466 0.0012056898 0.0011422157 0.00086943434 -343.02651 0 Loop time of 0.218848 on 1 procs for 458 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 = -343.025196765 -343.026510691 -343.026510691 Force two-norm initial, final = 0.546331 2.87462e-06 Force max component initial, final = 0.507678 1.49369e-06 Final line search alpha, max atom move = 1 1.49369e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16176 | 0.16176 | 0.16176 | 0.0 | 73.91 Neigh | 0.02284 | 0.02284 | 0.02284 | 0.0 | 10.44 Comm | 0.0093939 | 0.0093939 | 0.0093939 | 0.0 | 4.29 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.04 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.17 Other | | 0.02439 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228690 -343.08917 -343.08917 -97.365341 179.72364 42.742872 -514.56254 -343.08917 0 1228700 -343.09072 -343.09072 13.393968 12.980509 18.846208 8.3551869 -343.09072 0 1228800 -343.09119 -343.09119 -2.2839113 -1.5788579 -2.2951532 -2.9777227 -343.09119 0 1228900 -343.09122 -343.09122 -2.0501286 -4.7587358 -0.58109409 -0.81055574 -343.09122 0 1229000 -343.09122 -343.09122 -0.015165223 0.065126526 0.082677139 -0.19329933 -343.09122 0 1229100 -343.09122 -343.09122 0.053046279 0.022251422 0.092938378 0.043949038 -343.09122 0 1229200 -343.09122 -343.09122 0.013406415 0.0095633753 0.01418049 0.016475379 -343.09122 0 1229226 -343.09122 -343.09122 0.00062393534 0.00070731885 0.0011872157 -2.2728546e-05 -343.09122 0 Loop time of 0.271202 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 = -343.089173636 -343.091218845 -343.091218845 Force two-norm initial, final = 0.69773 3.1257e-06 Force max component initial, final = 0.637539 1.47078e-06 Final line search alpha, max atom move = 1 1.47078e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19708 | 0.19708 | 0.19708 | 0.0 | 72.67 Neigh | 0.031851 | 0.031851 | 0.031851 | 0.0 | 11.74 Comm | 0.011708 | 0.011708 | 0.011708 | 0.0 | 4.32 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.04 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.16 Other | | 0.03 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 130 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229226 -343.16985 -343.16985 -77.330805 273.90866 60.988198 -566.88928 -343.16985 0 1229300 -343.17229 -343.17229 8.8004694 17.11947 4.7830213 4.4989165 -343.17229 0 1229400 -343.17236 -343.17236 1.5865281 7.8039412 -1.2418879 -1.8024688 -343.17236 0 1229500 -343.17238 -343.17238 0.078771476 0.25017947 0.85348603 -0.86735107 -343.17238 0 1229600 -343.17238 -343.17238 -0.17297304 -0.10799919 -0.16459694 -0.24632298 -343.17238 0 1229700 -343.17238 -343.17238 -0.07271696 -0.054931494 -0.069937724 -0.093281661 -343.17238 0 1229800 -343.17238 -343.17238 -0.0026049699 -0.0044190794 -0.020871382 0.017475552 -343.17238 0 1229900 -343.17238 -343.17238 0.037187048 0.047277811 0.031894864 0.032388469 -343.17238 0 1230000 -343.17238 -343.17238 0.0038151634 0.0038244406 0.0029577901 0.0046632596 -343.17238 0 1230037 -343.17238 -343.17238 -2.1589618e-06 1.1427718e-05 7.0751762e-06 -2.4979779e-05 -343.17238 0 Loop time of 0.384346 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.169850216 -343.172383686 -343.172383686 Force two-norm initial, final = 0.805072 1.01736e-07 Force max component initial, final = 0.70227 3.19819e-08 Final line search alpha, max atom move = 1 3.19819e-08 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29124 | 0.29124 | 0.29124 | 0.0 | 75.78 Neigh | 0.031491 | 0.031491 | 0.031491 | 0.0 | 8.19 Comm | 0.016374 | 0.016374 | 0.016374 | 0.0 | 4.26 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.05 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.17 Other | | 0.04439 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1230037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230037 -343.26528 -343.26528 -31.324155 390.53978 94.048328 -578.56057 -343.26528 0 1230100 -343.26799 -343.26799 -8.4278964 -5.9003565 -4.8215066 -14.561826 -343.26799 0 1230200 -343.26804 -343.26804 0.82352245 0.17056732 -0.17261154 2.4726116 -343.26804 0 1230300 -343.26804 -343.26804 0.72900958 0.82643277 0.79072478 0.56987118 -343.26804 0 1230400 -343.26804 -343.26804 -0.019726868 -0.026308918 0.010569087 -0.043440772 -343.26804 0 1230500 -343.26804 -343.26804 -0.098984513 -0.11241102 -0.078040489 -0.10650203 -343.26804 0 1230600 -343.26804 -343.26804 -4.9169536e-05 -7.105261e-05 -0.00024998176 0.00017352577 -343.26804 0 1230700 -343.26804 -343.26804 -6.0896161e-07 -5.1272649e-07 -4.0843273e-07 -9.0572562e-07 -343.26804 0 1230800 -343.26804 -343.26804 1.9706611e-08 1.5987787e-08 1.6338487e-08 2.6793559e-08 -343.26804 0 1230900 -343.26804 -343.26804 9.7203558e-10 1.731894e-09 -2.8077249e-10 1.4649852e-09 -343.26804 0 1231000 -343.26804 -343.26804 -3.2396895e-09 -3.3234773e-09 -3.2440662e-09 -3.1515249e-09 -343.26804 0 1231100 -343.26804 -343.26804 3.7022954e-09 3.8701765e-09 5.5410155e-09 1.6956942e-09 -343.26804 0 1231104 -343.26804 -343.26804 2.9124353e-10 8.7751784e-10 1.0268846e-09 -1.0306719e-09 -343.26804 0 Loop time of 0.48348 on 1 procs for 1067 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.265282117 -343.268044128 -343.268044128 Force two-norm initial, final = 0.892761 2.29253e-12 Force max component initial, final = 0.716636 1.27702e-12 Final line search alpha, max atom move = 1 1.27702e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37911 | 0.37911 | 0.37911 | 0.0 | 78.41 Neigh | 0.024378 | 0.024378 | 0.024378 | 0.0 | 5.04 Comm | 0.01997 | 0.01997 | 0.01997 | 0.0 | 4.13 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.06 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.19 Other | | 0.05884 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231104 -343.37306 -343.37306 12.983567 490.0121 126.13585 -577.19725 -343.37306 0 1231200 -343.37589 -343.37589 -20.146881 -32.968268 -20.116322 -7.3560506 -343.37589 0 1231300 -343.37593 -343.37593 0.01242629 -0.23643875 0.3212215 -0.047503882 -343.37593 0 1231400 -343.37593 -343.37593 -0.27716869 -0.35154333 -0.47225148 -0.0077112591 -343.37593 0 1231500 -343.37593 -343.37593 -0.1319565 -0.12814803 -0.14761206 -0.12010941 -343.37593 0 1231600 -343.37593 -343.37593 0.00053834515 4.4005429e-05 0.00026684822 0.0013041818 -343.37593 0 1231700 -343.37593 -343.37593 -6.8789431e-05 -8.5258621e-05 -0.00019785149 7.674182e-05 -343.37593 0 1231800 -343.37593 -343.37593 -7.2289963e-05 -6.3178316e-05 -5.9752377e-05 -9.3939196e-05 -343.37593 0 1231900 -343.37593 -343.37593 -3.2976012e-08 1.0701063e-07 -3.1964605e-07 1.1370739e-07 -343.37593 0 1231947 -343.37593 -343.37593 -1.7323813e-09 7.1337084e-08 -5.3941589e-08 -2.2592638e-08 -343.37593 0 Loop time of 0.416117 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 = -343.373055513 -343.375929704 -343.375929704 Force two-norm initial, final = 0.96955 1.14864e-10 Force max component initial, final = 0.714885 8.83108e-11 Final line search alpha, max atom move = 1 8.83108e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31877 | 0.31877 | 0.31877 | 0.0 | 76.61 Neigh | 0.025573 | 0.025573 | 0.025573 | 0.0 | 6.15 Comm | 0.017721 | 0.017721 | 0.017721 | 0.0 | 4.26 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.04 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.20 Other | | 0.05305 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231947 -343.48576 -343.48576 12.131642 512.93414 120.84912 -597.38833 -343.48576 0 1232000 -343.48876 -343.48876 -4.2319387 -9.1016398 2.6439526 -6.238129 -343.48876 0 1232100 -343.4889 -343.4889 -8.0557351 5.0899755 -19.538525 -9.7186559 -343.4889 0 1232200 -343.48891 -343.48891 -0.8832561 -1.5546081 -0.33004718 -0.76511302 -343.48891 0 1232300 -343.48891 -343.48891 0.86396284 2.1525829 1.1298893 -0.69058365 -343.48891 0 1232400 -343.48891 -343.48891 0.066107633 0.08810377 0.20785313 -0.097634001 -343.48891 0 1232500 -343.48891 -343.48891 -0.010520723 0.023723159 0.009291213 -0.064576542 -343.48891 0 1232600 -343.48891 -343.48891 -0.0023122616 -0.0037539829 -0.018359784 0.015176982 -343.48891 0 1232700 -343.48891 -343.48891 -0.00034695385 -0.00041338874 -0.00017713227 -0.00045034055 -343.48891 0 1232800 -343.48891 -343.48891 -2.0611682e-08 -1.5332504e-07 -7.444275e-08 1.6593275e-07 -343.48891 0 1232857 -343.48891 -343.48891 -2.1255485e-09 -2.7171792e-09 -1.9762535e-09 -1.6832129e-09 -343.48891 0 Loop time of 0.447916 on 1 procs for 910 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 = -343.485760586 -343.488909292 -343.488909292 Force two-norm initial, final = 1.00648 5.13437e-12 Force max component initial, final = 0.73987 3.36343e-12 Final line search alpha, max atom move = 1 3.36343e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34863 | 0.34863 | 0.34863 | 0.0 | 77.83 Neigh | 0.023283 | 0.023283 | 0.023283 | 0.0 | 5.20 Comm | 0.018841 | 0.018841 | 0.018841 | 0.0 | 4.21 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.06 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.20 Other | | 0.05603 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1232857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232857 -343.58993 -343.58993 -17.421709 471.14962 88.291058 -611.70581 -343.58993 0 1232900 -343.59309 -343.59309 -0.99760248 -6.6555848 -9.2900938 12.952871 -343.59309 0 1233000 -343.59326 -343.59326 -3.4199666 -2.9179056 -3.6784458 -3.6635482 -343.59326 0 1233100 -343.59326 -343.59326 -0.18102317 -0.42739852 0.16808626 -0.28375726 -343.59326 0 1233200 -343.59326 -343.59326 -0.020805106 -0.024504562 -0.012834657 -0.025076099 -343.59326 0 1233300 -343.59326 -343.59326 -0.0087754942 -0.016765195 0.0097659409 -0.019327228 -343.59326 0 1233400 -343.59326 -343.59326 -0.0043390196 0.001202014 -0.012856549 -0.0013625233 -343.59326 0 1233500 -343.59326 -343.59326 -0.0011169163 -0.0002801423 0.00054213029 -0.003612737 -343.59326 0 1233600 -343.59326 -343.59326 0.0020624181 0.0093182087 0.0012842214 -0.0044151758 -343.59326 0 1233651 -343.59326 -343.59326 -1.2116385e-06 -4.8174864e-06 -3.3878197e-06 4.5703906e-06 -343.59326 0 Loop time of 0.42209 on 1 procs for 794 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.589925211 -343.593264849 -343.593264849 Force two-norm initial, final = 0.984181 3.2706e-08 Force max component initial, final = 0.7576 7.70933e-09 Final line search alpha, max atom move = 1 7.70933e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33659 | 0.33659 | 0.33659 | 0.0 | 79.74 Neigh | 0.023643 | 0.023643 | 0.023643 | 0.0 | 5.60 Comm | 0.015419 | 0.015419 | 0.015419 | 0.0 | 3.65 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.05 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.16 Other | | 0.04555 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1233651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233651 -343.67194 -343.67194 -5.5848752 424.08771 105.32424 -546.16658 -343.67194 0 1233700 -343.67466 -343.67466 -3.7093715 -3.0073482 -6.0947166 -2.0260496 -343.67466 0 1233800 -343.67476 -343.67476 -7.6697754 -6.2398228 -12.440989 -4.328514 -343.67476 0 1233900 -343.67477 -343.67477 -0.99075068 0.63867574 -0.89403477 -2.716893 -343.67477 0 1234000 -343.67477 -343.67477 -0.92122744 -0.2695005 0.031225512 -2.5254073 -343.67477 0 1234100 -343.67477 -343.67477 0.04779636 -0.027197349 0.048738385 0.12184804 -343.67477 0 1234200 -343.67477 -343.67477 0.0035483678 -0.0016106144 0.0063514776 0.0059042402 -343.67477 0 1234300 -343.67477 -343.67477 0.0018917114 0.0081755629 0.0014768392 -0.003977268 -343.67477 0 1234400 -343.67477 -343.67477 1.3224151e-06 0.0001653985 -0.00014826688 -1.3164376e-05 -343.67477 0 1234466 -343.67477 -343.67477 1.2627708e-09 1.2063297e-07 -1.475153e-09 -1.153695e-07 -343.67477 0 Loop time of 0.41626 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 = -343.671944454 -343.674768683 -343.674768683 Force two-norm initial, final = 0.885898 2.10204e-10 Force max component initial, final = 0.676428 1.49331e-10 Final line search alpha, max atom move = 1 1.49331e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3164 | 0.3164 | 0.3164 | 0.0 | 76.01 Neigh | 0.029331 | 0.029331 | 0.029331 | 0.0 | 7.05 Comm | 0.017751 | 0.017751 | 0.017751 | 0.0 | 4.26 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.04 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.20 Other | | 0.05177 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1234466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234466 -343.73105 -343.73105 -36.759713 201.03371 173.5717 -484.88454 -343.73105 0 1234500 -343.73328 -343.73328 -25.088078 -15.676877 -20.547767 -39.03959 -343.73328 0 1234600 -343.73343 -343.73343 1.2821364 2.3652927 1.506546 -0.025429457 -343.73343 0 1234700 -343.73344 -343.73344 -0.60053707 5.6980467 -0.17505649 -7.3246014 -343.73344 0 1234800 -343.73344 -343.73344 0.00051278315 0.045684495 0.060938299 -0.10508445 -343.73344 0 1234900 -343.73344 -343.73344 0.00033644433 -0.0033691975 0.0073436929 -0.0029651624 -343.73344 0 1234902 -343.73344 -343.73344 0.0019864192 0.0020797446 0.0011179551 0.0027615578 -343.73344 0 Loop time of 0.239173 on 1 procs for 436 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.731054184 -343.73344079 -343.73344079 Force two-norm initial, final = 0.703816 5.47005e-06 Force max component initial, final = 0.600536 3.42133e-06 Final line search alpha, max atom move = 1 3.42133e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17938 | 0.17938 | 0.17938 | 0.0 | 75.00 Neigh | 0.022066 | 0.022066 | 0.022066 | 0.0 | 9.23 Comm | 0.0098603 | 0.0098603 | 0.0098603 | 0.0 | 4.12 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.05 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.20 Other | | 0.02726 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1234902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234902 -343.77933 -343.77933 -139.17974 -176.13242 235.22137 -476.62818 -343.77933 0 1235000 -343.78181 -343.78181 -3.8084814 -1.6846896 -5.7061092 -4.0346452 -343.78181 0 1235100 -343.78182 -343.78182 -0.09249186 0.34663924 0.35539275 -0.97950757 -343.78182 0 1235200 -343.78182 -343.78182 0.029343193 0.030217536 0.012051487 0.045760555 -343.78182 0 1235300 -343.78182 -343.78182 0.0610983 0.075833105 0.047827495 0.059634299 -343.78182 0 1235400 -343.78182 -343.78182 0.021835742 -0.0025753601 0.0074422321 0.060640353 -343.78182 0 1235500 -343.78182 -343.78182 0.0026552923 0.0021121881 0.003125582 0.0027281068 -343.78182 0 1235600 -343.78182 -343.78182 0.0044745427 0.0056034699 0.0051914411 0.0026287169 -343.78182 0 1235700 -343.78182 -343.78182 2.3712429e-08 4.9944635e-07 -4.6770544e-07 3.9396375e-08 -343.78182 0 1235800 -343.78182 -343.78182 2.7039482e-08 4.614934e-08 1.3894682e-08 2.1074424e-08 -343.78182 0 1235865 -343.78182 -343.78182 4.5521813e-10 9.217552e-10 3.7563373e-10 6.8265457e-11 -343.78182 0 Loop time of 0.463851 on 1 procs for 963 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.77932924 -343.781822669 -343.781822669 Force two-norm initial, final = 0.711567 1.74542e-12 Force max component initial, final = 0.590281 1.14157e-12 Final line search alpha, max atom move = 1 1.14157e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37117 | 0.37117 | 0.37117 | 0.0 | 80.02 Neigh | 0.016401 | 0.016401 | 0.016401 | 0.0 | 3.54 Comm | 0.018642 | 0.018642 | 0.018642 | 0.0 | 4.02 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.06 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.19 Other | | 0.05648 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1235865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235865 -343.82071 -343.82071 -185.96254 -460.03003 264.49457 -362.35216 -343.82071 0 1235900 -343.82227 -343.82227 -80.392881 -69.079133 -107.72723 -64.372285 -343.82227 0 1236000 -343.82235 -343.82235 -50.623768 -50.857409 -35.747685 -65.26621 -343.82235 0 1236100 -343.82236 -343.82236 0.48107395 0.45717023 0.19114277 0.79490886 -343.82236 0 1236200 -343.82236 -343.82236 -0.08001777 -0.055634001 -0.0086550181 -0.17576429 -343.82236 0 1236300 -343.82236 -343.82236 -0.029373584 0.10011696 -0.02435794 -0.16387978 -343.82236 0 1236400 -343.82236 -343.82236 -0.0002695254 0.0089913158 0.022215581 -0.032015473 -343.82236 0 1236500 -343.82236 -343.82236 -0.00049564033 0.0026198047 -0.0029195226 -0.0011872031 -343.82236 0 1236600 -343.82236 -343.82236 -2.4339211e-06 -1.8861744e-05 -2.0803506e-05 3.2363487e-05 -343.82236 0 1236700 -343.82236 -343.82236 -2.3834966e-08 -1.028821e-07 -4.6895465e-08 7.8272665e-08 -343.82236 0 1236791 -343.82236 -343.82236 -5.3207019e-10 -5.1717498e-09 -2.5069163e-10 3.8262308e-09 -343.82236 0 Loop time of 0.467238 on 1 procs for 926 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.820706444 -343.822359056 -343.822359056 Force two-norm initial, final = 0.805312 9.01217e-12 Force max component initial, final = 0.569632 6.4056e-12 Final line search alpha, max atom move = 1 6.4056e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37186 | 0.37186 | 0.37186 | 0.0 | 79.59 Neigh | 0.019073 | 0.019073 | 0.019073 | 0.0 | 4.08 Comm | 0.018581 | 0.018581 | 0.018581 | 0.0 | 3.98 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.06 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.18 Other | | 0.05663 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1236791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236791 -343.84186 -343.84186 -105.28312 -541.06102 291.57938 -66.367711 -343.84186 0 1236800 -343.84254 -343.84254 59.190593 113.43805 19.262635 44.871091 -343.84254 0 1236900 -343.84266 -343.84266 -1.5305462 -3.9152784 -5.7468834 5.0705232 -343.84266 0 1237000 -343.84267 -343.84267 -0.12285283 -0.23682229 0.36833009 -0.50006631 -343.84267 0 1237100 -343.84267 -343.84267 -0.14020244 -0.43757757 -1.4100722 1.4270425 -343.84267 0 1237200 -343.84267 -343.84267 0.00070299486 0.0018170266 0.0012258951 -0.00093393715 -343.84267 0 1237265 -343.84267 -343.84267 -0.00076171325 -0.0007428941 -0.00069957654 -0.00084266912 -343.84267 0 Loop time of 0.223169 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 = -343.841862466 -343.842674881 -343.842674881 Force two-norm initial, final = 0.769705 1.79537e-06 Force max component initial, final = 0.669848 1.04313e-06 Final line search alpha, max atom move = 1 1.04313e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17293 | 0.17293 | 0.17293 | 0.0 | 77.49 Neigh | 0.012005 | 0.012005 | 0.012005 | 0.0 | 5.38 Comm | 0.0093384 | 0.0093384 | 0.0093384 | 0.0 | 4.18 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.06 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.24 Other | | 0.02823 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 1237265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237265 -343.8342 -343.8342 65.205571 -420.26338 343.98693 271.89316 -343.8342 0 1237300 -343.8354 -343.8354 17.851653 26.532978 16.794685 10.227295 -343.8354 0 1237400 -343.83546 -343.83546 1.2843677 1.3493203 0.62134916 1.8824337 -343.83546 0 1237500 -343.83547 -343.83547 0.08626765 -0.075446681 -1.3196458 1.6538955 -343.83547 0 1237600 -343.83547 -343.83547 -1.3617145 -1.1707034 -0.97371674 -1.9407232 -343.83547 0 1237700 -343.83547 -343.83547 0.0060290687 -0.32295966 -0.89765544 1.2387023 -343.83547 0 1237800 -343.83547 -343.83547 0.018436012 0.017084479 0.025057477 0.013166081 -343.83547 0 1237832 -343.83547 -343.83547 -0.015925977 -0.0047056883 -0.0095424072 -0.033529835 -343.83547 0 Loop time of 0.267993 on 1 procs for 567 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 = -343.83419789 -343.83546856 -343.83546856 Force two-norm initial, final = 0.761724 4.37786e-05 Force max component initial, final = 0.520252 4.15027e-05 Final line search alpha, max atom move = 1 4.15027e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20401 | 0.20401 | 0.20401 | 0.0 | 76.12 Neigh | 0.020227 | 0.020227 | 0.020227 | 0.0 | 7.55 Comm | 0.011328 | 0.011328 | 0.011328 | 0.0 | 4.23 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.06 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.18 Other | | 0.03178 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 1237832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237832 -343.80114 -343.80114 243.81912 -188.94088 397.30791 523.09033 -343.80114 0 1237900 -343.80384 -343.80384 -4.2403956 -8.5074247 -5.7553795 1.5416175 -343.80384 0 1238000 -343.8039 -343.8039 -2.5593738 -4.2973602 -3.6078822 0.22712091 -343.8039 0 1238100 -343.80391 -343.80391 0.15291322 0.018234258 0.28652481 0.15398058 -343.80391 0 1238200 -343.80391 -343.80391 0.046454618 -0.058205578 0.066191218 0.13137821 -343.80391 0 1238300 -343.80391 -343.80391 9.1542797e-05 -0.0015911377 -0.00056370975 0.0024294758 -343.80391 0 1238400 -343.80391 -343.80391 2.8673558e-05 -0.00033673559 -0.00010007706 0.00052283333 -343.80391 0 1238500 -343.80391 -343.80391 3.2085619e-06 -3.6855936e-05 -2.4508745e-06 4.8932496e-05 -343.80391 0 1238600 -343.80391 -343.80391 2.6176739e-08 3.2790563e-08 2.0514982e-08 2.5224671e-08 -343.80391 0 1238647 -343.80391 -343.80391 -1.2557655e-09 -4.0419555e-09 -2.9330431e-09 3.2077022e-09 -343.80391 0 Loop time of 0.382595 on 1 procs for 815 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 = -343.801140226 -343.803907651 -343.803907651 Force two-norm initial, final = 0.868698 1.37355e-11 Force max component initial, final = 0.647585 5.0073e-12 Final line search alpha, max atom move = 1 5.0073e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29209 | 0.29209 | 0.29209 | 0.0 | 76.34 Neigh | 0.021405 | 0.021405 | 0.021405 | 0.0 | 5.59 Comm | 0.017076 | 0.017076 | 0.017076 | 0.0 | 4.46 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.06 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.20 Other | | 0.05103 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1238647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238647 -343.751 -343.751 360.93431 -14.056887 424.27815 672.58166 -343.751 0 1238700 -343.75482 -343.75482 -8.5779766 3.3837629 2.4365837 -31.554276 -343.75482 0 1238800 -343.75499 -343.75499 -0.69502763 2.3368595 -3.7997735 -0.62216889 -343.75499 0 1238900 -343.75499 -343.75499 0.62599203 1.0179497 0.24799365 0.61203272 -343.75499 0 1239000 -343.75499 -343.75499 0.34539809 0.33352802 0.22191406 0.48075219 -343.75499 0 1239100 -343.75499 -343.75499 0.039458449 0.014716194 0.032506011 0.07115314 -343.75499 0 1239200 -343.75499 -343.75499 0.0050069151 -0.0057372286 0.0037082686 0.017049705 -343.75499 0 1239300 -343.75499 -343.75499 0.031766991 0.024801038 0.018634674 0.051865262 -343.75499 0 1239400 -343.75499 -343.75499 -2.3642676e-05 2.2035391e-05 -0.00010604354 1.3080123e-05 -343.75499 0 1239500 -343.75499 -343.75499 -4.1051609e-06 -5.8731009e-05 -2.7570901e-05 7.3986428e-05 -343.75499 0 1239600 -343.75499 -343.75499 -1.1583209e-06 -1.3875032e-06 -1.4938522e-06 -5.9360739e-07 -343.75499 0 1239654 -343.75499 -343.75499 2.7441349e-08 3.0387715e-08 2.2485699e-08 2.9450632e-08 -343.75499 0 Loop time of 0.441772 on 1 procs for 1007 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 = -343.751000423 -343.754990487 -343.754990487 Force two-norm initial, final = 1.0138 6.94857e-11 Force max component initial, final = 0.832843 3.76522e-11 Final line search alpha, max atom move = 1 3.76522e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33515 | 0.33515 | 0.33515 | 0.0 | 75.86 Neigh | 0.02841 | 0.02841 | 0.02841 | 0.0 | 6.43 Comm | 0.020486 | 0.020486 | 0.020486 | 0.0 | 4.64 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.06 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.19 Other | | 0.05663 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239654 -343.69164 -343.69164 309.10553 -37.462193 320.88407 643.8947 -343.69164 0 1239700 -343.69508 -343.69508 26.167069 41.064849 21.446293 15.990065 -343.69508 0 1239800 -343.69517 -343.69517 -0.65898229 -1.7534211 3.1943186 -3.4178443 -343.69517 0 1239900 -343.69521 -343.69521 0.67900233 4.244122 -5.8439403 3.6368252 -343.69521 0 1240000 -343.69521 -343.69521 0.044761145 0.010867995 0.035392332 0.088023107 -343.69521 0 1240100 -343.69521 -343.69521 -0.0019259639 0.00019149394 -0.00069914622 -0.0052702395 -343.69521 0 1240200 -343.69521 -343.69521 4.9837137e-06 8.1431388e-05 -3.676533e-05 -2.9714917e-05 -343.69521 0 1240276 -343.69521 -343.69521 3.0332375e-05 1.5305994e-05 7.7918067e-05 -2.2269369e-06 -343.69521 0 Loop time of 0.331915 on 1 procs for 622 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.691635532 -343.695211251 -343.695211251 Force two-norm initial, final = 0.920754 9.89018e-08 Force max component initial, final = 0.797587 9.65215e-08 Final line search alpha, max atom move = 1 9.65215e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24832 | 0.24832 | 0.24832 | 0.0 | 74.81 Neigh | 0.027827 | 0.027827 | 0.027827 | 0.0 | 8.38 Comm | 0.019348 | 0.019348 | 0.019348 | 0.0 | 5.83 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.06 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.16 Other | | 0.0357 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1240276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240276 -343.62846 -343.62846 94.737548 -241.94695 85.711929 440.44766 -343.62846 0 1240300 -343.63008 -343.63008 40.380048 -9.9684284 125.38104 5.7275309 -343.63008 0 1240400 -343.63022 -343.63022 3.3277544 3.2438982 3.2117415 3.5276235 -343.63022 0 1240500 -343.63025 -343.63025 0.54604386 -0.29240001 0.99466988 0.93586171 -343.63025 0 1240600 -343.63025 -343.63025 0.028269779 0.018040259 0.039576693 0.027192386 -343.63025 0 1240700 -343.63025 -343.63025 -0.0051899547 -0.0063648564 -0.0050449894 -0.0041600184 -343.63025 0 1240800 -343.63025 -343.63025 -1.1951498e-06 7.0291496e-06 -9.8171328e-06 -7.9746616e-07 -343.63025 0 1240900 -343.63025 -343.63025 -4.6282958e-07 -3.6094816e-07 -5.9059232e-07 -4.3694825e-07 -343.63025 0 1241000 -343.63025 -343.63025 2.1563385e-09 5.0781408e-09 4.8871624e-09 -3.4962875e-09 -343.63025 0 1241100 -343.63025 -343.63025 -1.2122574e-09 1.0182846e-09 -1.5969756e-09 -3.0580813e-09 -343.63025 0 1241108 -343.63025 -343.63025 -2.5945233e-09 -2.27124e-09 -1.4958907e-09 -4.0164391e-09 -343.63025 0 Loop time of 0.374692 on 1 procs for 832 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 = -343.628460195 -343.630252391 -343.630252391 Force two-norm initial, final = 0.651235 6.12365e-12 Force max component initial, final = 0.545737 4.9757e-12 Final line search alpha, max atom move = 1 4.9757e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28477 | 0.28477 | 0.28477 | 0.0 | 76.00 Neigh | 0.026747 | 0.026747 | 0.026747 | 0.0 | 7.14 Comm | 0.015826 | 0.015826 | 0.015826 | 0.0 | 4.22 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.08 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.20 Other | | 0.04631 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 105 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 : 1241108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241108 -343.56581 -343.56581 -98.867354 -404.01954 -130.11363 237.53111 -343.56581 0 1241200 -343.56642 -343.56642 2.3163777 1.2587573 4.0396003 1.6507756 -343.56642 0 1241300 -343.56643 -343.56643 -0.055680179 1.2474628 -0.56341459 -0.85108874 -343.56643 0 1241400 -343.56643 -343.56643 0.71853876 -0.10226513 0.84826591 1.4096155 -343.56643 0 1241500 -343.56643 -343.56643 -0.062017334 0.39687465 0.065400371 -0.64832702 -343.56643 0 1241600 -343.56643 -343.56643 0.0003521303 0.0013032102 0.0033798814 -0.0036267007 -343.56643 0 1241700 -343.56643 -343.56643 -5.0148739e-05 -6.5153708e-05 -1.5767106e-05 -6.9525403e-05 -343.56643 0 1241800 -343.56643 -343.56643 -2.5348616e-06 -4.7745141e-06 5.0273412e-07 -3.3328048e-06 -343.56643 0 1241900 -343.56643 -343.56643 -1.815728e-09 5.8820383e-09 1.7421377e-08 -2.8750599e-08 -343.56643 0 1242000 -343.56643 -343.56643 3.3587943e-10 -6.4079885e-10 5.5421303e-10 1.0942241e-09 -343.56643 0 1242049 -343.56643 -343.56643 8.4533258e-10 4.3137257e-10 -2.0095011e-09 4.1141262e-09 -343.56643 0 Loop time of 0.447704 on 1 procs for 941 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.565811625 -343.566426967 -343.566426967 Force two-norm initial, final = 0.609005 5.93535e-12 Force max component initial, final = 0.500647 5.09642e-12 Final line search alpha, max atom move = 1 5.09642e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36325 | 0.36325 | 0.36325 | 0.0 | 81.14 Neigh | 0.015717 | 0.015717 | 0.015717 | 0.0 | 3.51 Comm | 0.016447 | 0.016447 | 0.016447 | 0.0 | 3.67 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.05 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.19 Other | | 0.05123 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1242049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242049 -343.50897 -343.50897 -166.81484 -422.66232 -212.72031 134.93812 -343.50897 0 1242100 -343.50919 -343.50919 0.36192861 8.9562552 -2.9893189 -4.8811505 -343.50919 0 1242200 -343.5092 -343.5092 -0.14887969 -1.6904777 0.35233824 0.89150038 -343.5092 0 1242300 -343.5092 -343.5092 -0.051741426 -0.06336334 -0.037369843 -0.054491094 -343.5092 0 1242400 -343.5092 -343.5092 -0.0011724371 -0.00088851971 0.00013260489 -0.0027613964 -343.5092 0 1242500 -343.5092 -343.5092 -4.3855218e-06 -4.712582e-06 -3.6055565e-06 -4.8384268e-06 -343.5092 0 1242524 -343.5092 -343.5092 -1.6075865e-06 -1.9820392e-06 1.3060171e-06 -4.1467372e-06 -343.5092 0 Loop time of 0.267877 on 1 procs for 475 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.508969911 -343.509199144 -343.509199144 Force two-norm initial, final = 0.611349 6.28096e-09 Force max component initial, final = 0.523702 5.13621e-09 Final line search alpha, max atom move = 1 5.13621e-09 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20696 | 0.20696 | 0.20696 | 0.0 | 77.26 Neigh | 0.024483 | 0.024483 | 0.024483 | 0.0 | 9.14 Comm | 0.009181 | 0.009181 | 0.009181 | 0.0 | 3.43 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.07 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.17 Other | | 0.02661 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1242524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242524 -343.46282 -343.46282 -131.54048 -326.85682 -180.22122 112.45661 -343.46282 0 1242600 -343.46297 -343.46297 1.7796408 8.5346974 -2.5370178 -0.65875715 -343.46297 0 1242700 -343.46297 -343.46297 -0.04286714 0.15355248 0.23418263 -0.51633653 -343.46297 0 1242800 -343.46297 -343.46297 0.30224349 -0.13179694 0.67806171 0.36046569 -343.46297 0 1242900 -343.46297 -343.46297 0.035155331 -0.0023652728 0.046663557 0.061167708 -343.46297 0 1243000 -343.46297 -343.46297 0.028199398 0.026384629 0.00091862044 0.057294944 -343.46297 0 1243100 -343.46297 -343.46297 0.019741958 0.016377127 0.011460618 0.03138813 -343.46297 0 1243200 -343.46297 -343.46297 0.017849234 0.0059207817 0.021934944 0.025691976 -343.46297 0 1243280 -343.46297 -343.46297 0.008345229 -0.016391253 0.02846192 0.01296502 -343.46297 0 Loop time of 0.31177 on 1 procs for 756 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.462819882 -343.462970773 -343.462970773 Force two-norm initial, final = 0.484419 4.40092e-05 Force max component initial, final = 0.404932 3.52589e-05 Final line search alpha, max atom move = 1 3.52589e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24757 | 0.24757 | 0.24757 | 0.0 | 79.41 Neigh | 0.0088468 | 0.0088468 | 0.0088468 | 0.0 | 2.84 Comm | 0.013056 | 0.013056 | 0.013056 | 0.0 | 4.19 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.09 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.21 Other | | 0.04137 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1243280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243280 -343.43217 -343.43217 -75.89582 -197.24442 -123.19276 92.749719 -343.43217 0 1243300 -343.43225 -343.43225 -4.0007141 13.781497 -7.5522357 -18.231403 -343.43225 0 1243400 -343.43226 -343.43226 0.56805616 0.22498837 1.3079411 0.17123903 -343.43226 0 1243500 -343.43226 -343.43226 0.48463585 0.6560623 0.30491148 0.49293378 -343.43226 0 1243600 -343.43226 -343.43226 0.21198287 0.32394395 0.21012209 0.10188257 -343.43226 0 1243700 -343.43226 -343.43226 0.0035370816 -0.030875524 0.0054426642 0.036044105 -343.43226 0 1243800 -343.43226 -343.43226 0.002958642 0.00098607966 0.0033815094 0.0045083371 -343.43226 0 1243900 -343.43226 -343.43226 0.00017963993 -0.00013512638 0.00089067758 -0.00021663142 -343.43226 0 1244000 -343.43226 -343.43226 6.6713941e-07 -3.7456277e-06 3.7481733e-06 1.9988726e-06 -343.43226 0 1244100 -343.43226 -343.43226 -3.3066172e-09 1.3811283e-08 4.4582169e-09 -2.8189351e-08 -343.43226 0 1244200 -343.43226 -343.43226 -4.7719627e-09 2.7453093e-09 -1.8217616e-09 -1.5239436e-08 -343.43226 0 1244202 -343.43226 -343.43226 -3.1335253e-09 -4.4016611e-09 -2.9266747e-09 -2.0722401e-09 -343.43226 0 Loop time of 0.400812 on 1 procs for 922 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.432173472 -343.432261369 -343.432261369 Force two-norm initial, final = 0.311709 7.58635e-12 Force max component initial, final = 0.244331 5.45269e-12 Final line search alpha, max atom move = 1 5.45269e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32153 | 0.32153 | 0.32153 | 0.0 | 80.22 Neigh | 0.0077708 | 0.0077708 | 0.0077708 | 0.0 | 1.94 Comm | 0.016211 | 0.016211 | 0.016211 | 0.0 | 4.04 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.06 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.21 Other | | 0.05422 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244202 -343.4205 -343.4205 -22.75754 -67.830258 -48.990135 48.547774 -343.4205 0 1244300 -343.42053 -343.42053 0.87162368 -0.13175224 1.385086 1.3615373 -343.42053 0 1244400 -343.42053 -343.42053 0.01769942 -0.083027846 0.071641997 0.06448411 -343.42053 0 1244500 -343.42053 -343.42053 0.079479983 0.098969986 -0.032829848 0.17229981 -343.42053 0 1244600 -343.42053 -343.42053 -0.0079455009 -0.0054165797 -0.012843392 -0.005576531 -343.42053 0 1244700 -343.42053 -343.42053 -2.7934376e-06 -5.7026095e-05 2.4588317e-05 2.4057466e-05 -343.42053 0 1244800 -343.42053 -343.42053 5.9649387e-07 -7.5964711e-07 4.8087429e-07 2.0682544e-06 -343.42053 0 1244900 -343.42053 -343.42053 1.7193654e-07 2.0106889e-07 1.3941904e-07 1.7532169e-07 -343.42053 0 1245000 -343.42053 -343.42053 1.0359609e-09 5.131985e-09 1.5046036e-09 -3.5287059e-09 -343.42053 0 1245087 -343.42053 -343.42053 1.4446733e-09 3.0799893e-09 1.0093621e-09 2.4466838e-10 -343.42053 0 Loop time of 0.383191 on 1 procs for 885 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.420496219 -343.420526605 -343.420526605 Force two-norm initial, final = 0.121453 4.17256e-12 Force max component initial, final = 0.084017 3.81505e-12 Final line search alpha, max atom move = 1 3.81505e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31163 | 0.31163 | 0.31163 | 0.0 | 81.32 Neigh | 0.0053909 | 0.0053909 | 0.0053909 | 0.0 | 1.41 Comm | 0.01504 | 0.01504 | 0.01504 | 0.0 | 3.93 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.05 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.19 Other | | 0.0502 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245087 -343.42907 -343.42907 21.18943 48.426572 36.118064 -20.976345 -343.42907 0 1245100 -343.42908 -343.42908 5.1004855 5.4790682 6.2439969 3.5783915 -343.42908 0 1245200 -343.42908 -343.42908 0.21404581 0.72375971 0.24799957 -0.32962184 -343.42908 0 1245300 -343.42908 -343.42908 0.27074894 0.18848237 0.34456163 0.27920281 -343.42908 0 1245400 -343.42908 -343.42908 0.10812919 0.16191494 0.029091673 0.13338095 -343.42908 0 1245500 -343.42908 -343.42908 0.012729339 0.014435765 0.0034281902 0.020324063 -343.42908 0 1245600 -343.42908 -343.42908 -2.9424394e-05 -6.6410163e-05 -0.00015770623 0.00013584321 -343.42908 0 1245700 -343.42908 -343.42908 1.0750063e-05 1.1789155e-05 1.030395e-05 1.0157083e-05 -343.42908 0 1245800 -343.42908 -343.42908 -5.2266814e-07 -9.1350836e-07 1.3450292e-09 -6.558411e-07 -343.42908 0 1245900 -343.42908 -343.42908 -9.6241774e-09 1.8806577e-09 -4.0933208e-08 1.0180018e-08 -343.42908 0 1245972 -343.42908 -343.42908 -2.2638161e-09 -5.6882596e-09 -3.4927981e-09 2.3896093e-09 -343.42908 0 Loop time of 0.356293 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.429065287 -343.429083916 -343.429083916 Force two-norm initial, final = 0.0810314 9.49907e-12 Force max component initial, final = 0.0599817 7.0455e-12 Final line search alpha, max atom move = 1 7.0455e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28908 | 0.28908 | 0.28908 | 0.0 | 81.13 Neigh | 0.0043023 | 0.0043023 | 0.0043023 | 0.0 | 1.21 Comm | 0.014354 | 0.014354 | 0.014354 | 0.0 | 4.03 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.05 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.21 Other | | 0.04763 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1245972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245972 -343.45686 -343.45686 73.352929 174.68193 112.28824 -66.911378 -343.45686 0 1246000 -343.45692 -343.45692 -3.2922048 -2.3485899 -3.9475732 -3.5804513 -343.45692 0 1246100 -343.45692 -343.45692 -0.31698962 -0.46430421 -0.081493662 -0.405171 -343.45692 0 1246200 -343.45692 -343.45692 -0.29588304 -0.31088219 -0.40890356 -0.16786338 -343.45692 0 1246300 -343.45692 -343.45692 -0.062725452 -0.038940691 0.039472568 -0.18870823 -343.45692 0 1246400 -343.45692 -343.45692 -7.2225109e-05 0.00066153282 -0.0010611479 0.00018293975 -343.45692 0 1246500 -343.45692 -343.45692 1.3275182e-06 -1.3183631e-05 2.4028747e-05 -6.8625608e-06 -343.45692 0 1246556 -343.45692 -343.45692 -1.5465289e-08 2.1688605e-07 -1.2604438e-07 -1.3723754e-07 -343.45692 0 Loop time of 0.255576 on 1 procs for 584 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.456857409 -343.45691875 -343.45691875 Force two-norm initial, final = 0.271631 4.43729e-10 Force max component initial, final = 0.216367 2.68633e-10 Final line search alpha, max atom move = 1 2.68633e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20486 | 0.20486 | 0.20486 | 0.0 | 80.16 Neigh | 0.0043979 | 0.0043979 | 0.0043979 | 0.0 | 1.72 Comm | 0.010699 | 0.010699 | 0.010699 | 0.0 | 4.19 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.06 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.23 Other | | 0.03488 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1246556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246556 -343.50073 -343.50073 131.62081 304.89874 171.65849 -81.694821 -343.50073 0 1246600 -343.50084 -343.50084 2.551986 2.0954426 7.6554685 -2.094953 -343.50084 0 1246700 -343.50084 -343.50084 0.082386608 0.11297869 0.081665726 0.052515404 -343.50084 0 1246800 -343.50084 -343.50084 0.019337093 -0.005387524 0.013759724 0.049639078 -343.50084 0 1246900 -343.50084 -343.50084 0.027741444 0.028476456 0.0054792076 0.049268667 -343.50084 0 1246962 -343.50084 -343.50084 -0.025695833 -0.053087909 0.042907723 -0.066907314 -343.50084 0 Loop time of 0.162947 on 1 procs for 406 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.500728389 -343.500841426 -343.500841426 Force two-norm initial, final = 0.44637 0.000120135 Force max component initial, final = 0.377683 8.29004e-05 Final line search alpha, max atom move = 1 8.29004e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12975 | 0.12975 | 0.12975 | 0.0 | 79.63 Neigh | 0.0049827 | 0.0049827 | 0.0049827 | 0.0 | 3.06 Comm | 0.0068543 | 0.0068543 | 0.0068543 | 0.0 | 4.21 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.07 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.20 Other | | 0.02092 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1246962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246962 -343.55617 -343.55617 175.8418 408.05969 212.73368 -93.26796 -343.55617 0 1247000 -343.55633 -343.55633 -2.992182 -6.9725701 -0.4472816 -1.5566943 -343.55633 0 1247100 -343.55634 -343.55634 -0.038039637 -0.050024512 -0.079551199 0.0154568 -343.55634 0 1247200 -343.55634 -343.55634 0.031768595 0.029806558 0.030604098 0.03489513 -343.55634 0 1247300 -343.55634 -343.55634 2.2231205e-06 1.4717042e-06 -4.6011402e-06 9.7987974e-06 -343.55634 0 1247400 -343.55634 -343.55634 1.6504827e-08 1.160546e-08 1.0750725e-08 2.7158296e-08 -343.55634 0 1247500 -343.55634 -343.55634 -1.9359756e-08 -1.9286932e-08 -2.4355785e-08 -1.4436551e-08 -343.55634 0 1247512 -343.55634 -343.55634 -7.8599247e-09 -8.2181552e-09 -2.5233129e-09 -1.2838306e-08 -343.55634 0 Loop time of 0.222073 on 1 procs for 550 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.556167741 -343.556335529 -343.556335529 Force two-norm initial, final = 0.582948 2.01803e-11 Force max component initial, final = 0.505531 1.59103e-11 Final line search alpha, max atom move = 1 1.59103e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17746 | 0.17746 | 0.17746 | 0.0 | 79.91 Neigh | 0.0056281 | 0.0056281 | 0.0056281 | 0.0 | 2.53 Comm | 0.0093296 | 0.0093296 | 0.0093296 | 0.0 | 4.20 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.06 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.20 Other | | 0.02907 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1247512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247512 -343.61854 -343.61854 127.15597 401.76215 153.85659 -174.15084 -343.61854 0 1247600 -343.61894 -343.61894 1.8231222 1.8731591 1.9624647 1.6337428 -343.61894 0 1247700 -343.61895 -343.61895 -0.15814616 -1.2056321 0.039125923 0.69206773 -343.61895 0 1247800 -343.61895 -343.61895 -0.095283752 -0.074283522 -0.026822615 -0.18474512 -343.61895 0 1247900 -343.61895 -343.61895 0.033916694 0.033965998 0.04101844 0.026765644 -343.61895 0 1248000 -343.61895 -343.61895 1.7574696e-05 0.00013140915 9.0021767e-05 -0.00016870683 -343.61895 0 1248100 -343.61895 -343.61895 1.0085898e-06 -1.4852272e-05 5.3868546e-06 1.2491187e-05 -343.61895 0 1248200 -343.61895 -343.61895 -1.5164287e-07 2.4996668e-07 -2.9611991e-07 -4.0877539e-07 -343.61895 0 1248235 -343.61895 -343.61895 5.1392977e-08 -4.4808973e-07 8.1370944e-07 -2.1144078e-07 -343.61895 0 Loop time of 0.338552 on 1 procs for 723 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 = -343.618537195 -343.618950352 -343.618950352 Force two-norm initial, final = 0.579401 1.20136e-09 Force max component initial, final = 0.49781 1.00834e-09 Final line search alpha, max atom move = 1 1.00834e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26502 | 0.26502 | 0.26502 | 0.0 | 78.28 Neigh | 0.012531 | 0.012531 | 0.012531 | 0.0 | 3.70 Comm | 0.014494 | 0.014494 | 0.014494 | 0.0 | 4.28 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.06 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.20 Other | | 0.04563 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1248235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248235 -343.68186 -343.68186 -49.928625 241.79894 -38.536293 -353.04852 -343.68186 0 1248300 -343.68311 -343.68311 -3.2451028 -5.9615229 -3.5076243 -0.26616128 -343.68311 0 1248400 -343.68313 -343.68313 1.6607351 4.0476688 1.7662115 -0.83167488 -343.68313 0 1248500 -343.68313 -343.68313 5.896766 3.2592444 8.6047221 5.8263316 -343.68313 0 1248600 -343.68313 -343.68313 -0.13111742 -0.083760223 -0.08037812 -0.22921391 -343.68313 0 1248700 -343.68313 -343.68313 0.1851879 0.15624933 0.25921026 0.1401041 -343.68313 0 1248800 -343.68313 -343.68313 -0.033093433 -0.053015346 0.039791074 -0.086056028 -343.68313 0 1248900 -343.68313 -343.68313 0.016225366 0.035941081 0.036868844 -0.024133827 -343.68313 0 1249000 -343.68313 -343.68313 -0.017743102 -0.092488853 -3.6074257e-05 0.039295623 -343.68313 0 1249100 -343.68313 -343.68313 -0.0022637582 -0.0065253707 -0.017013579 0.016747675 -343.68313 0 1249200 -343.68313 -343.68313 -0.00070611217 -0.0005322632 0.00065803767 -0.002244111 -343.68313 0 1249300 -343.68313 -343.68313 -1.7031206e-05 0.00012490069 -9.3224452e-05 -8.2769852e-05 -343.68313 0 1249400 -343.68313 -343.68313 4.1384507e-08 7.8768175e-07 2.2628834e-06 -2.9264117e-06 -343.68313 0 1249411 -343.68313 -343.68313 -5.8238894e-06 -5.0693447e-06 -5.8979657e-06 -6.5043579e-06 -343.68313 0 Loop time of 0.501419 on 1 procs for 1176 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.681855513 -343.683133081 -343.683133081 Force two-norm initial, final = 0.548877 1.25758e-08 Force max component initial, final = 0.437503 8.06171e-09 Final line search alpha, max atom move = 1 8.06171e-09 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39219 | 0.39219 | 0.39219 | 0.0 | 78.22 Neigh | 0.020169 | 0.020169 | 0.020169 | 0.0 | 4.02 Comm | 0.021547 | 0.021547 | 0.021547 | 0.0 | 4.30 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.07 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.20 Other | | 0.06618 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1249411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249411 -343.73949 -343.73949 -264.39496 27.544082 -275.35981 -545.36916 -343.73949 0 1249500 -343.7422 -343.7422 11.249533 9.3955883 17.536453 6.8165577 -343.7422 0 1249600 -343.74223 -343.74223 -0.077228917 0.17829804 0.10014599 -0.51013078 -343.74223 0 1249700 -343.74223 -343.74223 0.94249722 -0.22322659 1.4677393 1.582979 -343.74223 0 1249800 -343.74223 -343.74223 0.095446572 0.060042033 0.087864486 0.1384332 -343.74223 0 1249900 -343.74223 -343.74223 0.0015597057 -0.0030217037 0.0041321579 0.003568663 -343.74223 0 1250000 -343.74223 -343.74223 0.00059770981 0.00081414837 -0.00046365117 0.0014426322 -343.74223 0 1250058 -343.74223 -343.74223 0.010135937 0.012958409 0.0095454955 0.0079039065 -343.74223 0 Loop time of 0.40105 on 1 procs for 647 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.739490537 -343.742228538 -343.742228538 Force two-norm initial, final = 0.782298 2.24928e-05 Force max component initial, final = 0.675805 1.60506e-05 Final line search alpha, max atom move = 1 1.60506e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30512 | 0.30512 | 0.30512 | 0.0 | 76.08 Neigh | 0.042009 | 0.042009 | 0.042009 | 0.0 | 10.47 Comm | 0.013028 | 0.013028 | 0.013028 | 0.0 | 3.25 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.04 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.14 Other | | 0.04019 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250058 -343.78749 -343.78749 -339.40002 -15.761125 -401.37442 -601.06452 -343.78749 0 1250100 -343.79067 -343.79067 15.397952 10.329133 19.624357 16.240367 -343.79067 0 1250200 -343.79078 -343.79078 -0.0045358378 1.058281 -2.3588025 1.286914 -343.79078 0 1250300 -343.79078 -343.79078 -0.29220619 0.45080735 -0.48322046 -0.84420546 -343.79078 0 1250400 -343.79078 -343.79078 -0.0027458624 0.040113829 -0.025845433 -0.022505984 -343.79078 0 1250500 -343.79078 -343.79078 -0.00025422877 -0.00016574267 -0.00033150228 -0.00026544138 -343.79078 0 1250515 -343.79078 -343.79078 3.4861545e-06 -7.1090841e-06 4.5808611e-06 1.2986686e-05 -343.79078 0 Loop time of 0.215227 on 1 procs for 457 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 = -343.787487974 -343.790783901 -343.790783901 Force two-norm initial, final = 0.919919 2.57027e-08 Force max component initial, final = 0.744645 1.60872e-08 Final line search alpha, max atom move = 1 1.60872e-08 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15941 | 0.15941 | 0.15941 | 0.0 | 74.07 Neigh | 0.018931 | 0.018931 | 0.018931 | 0.0 | 8.80 Comm | 0.0096891 | 0.0096891 | 0.0096891 | 0.0 | 4.50 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.05 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.20 Other | | 0.02665 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1250515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250515 -343.82081 -343.82081 -252.50444 145.40108 -401.21632 -501.69807 -343.82081 0 1250600 -343.82324 -343.82324 -10.247835 -25.22263 -10.476554 4.9556801 -343.82324 0 1250700 -343.82327 -343.82327 0.79106059 -4.8003563 2.2332436 4.9402944 -343.82327 0 1250800 -343.82327 -343.82327 -0.4750679 -0.77717961 -0.57363418 -0.074389918 -343.82327 0 1250900 -343.82327 -343.82327 0.2494498 0.64690128 0.13363039 -0.032182263 -343.82327 0 1251000 -343.82327 -343.82327 -0.12211132 -0.16116111 -0.061901889 -0.14327096 -343.82327 0 1251032 -343.82327 -343.82327 -0.037976893 -0.050757397 -0.021558265 -0.041615018 -343.82327 0 Loop time of 0.250024 on 1 procs for 517 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.820813865 -343.82327342 -343.82327342 Force two-norm initial, final = 0.834513 8.73624e-05 Force max component initial, final = 0.621352 6.28241e-05 Final line search alpha, max atom move = 1 6.28241e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1898 | 0.1898 | 0.1898 | 0.0 | 75.91 Neigh | 0.019717 | 0.019717 | 0.019717 | 0.0 | 7.89 Comm | 0.010573 | 0.010573 | 0.010573 | 0.0 | 4.23 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.05 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.18 Other | | 0.02935 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1251032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251032 -343.83232 -343.83232 -96.948992 381.016 -352.38765 -319.47533 -343.83232 0 1251100 -343.83355 -343.83355 1.1031189 -6.9634051 11.164696 -0.89193444 -343.83355 0 1251200 -343.83357 -343.83357 0.2290737 1.0055225 -0.24847534 -0.069826099 -343.83357 0 1251300 -343.83357 -343.83357 -0.20547049 -0.45413225 -0.15044949 -0.011829727 -343.83357 0 1251400 -343.83357 -343.83357 0.028104435 -0.14932628 0.43708989 -0.20345031 -343.83357 0 1251500 -343.83357 -343.83357 0.0011497153 -0.001959455 0.008377726 -0.0029691252 -343.83357 0 1251600 -343.83357 -343.83357 -0.00022826572 0.00017600446 0.0008774056 -0.0017382072 -343.83357 0 1251700 -343.83357 -343.83357 -1.2891773e-05 0.00012377561 -8.4149542e-05 -7.8301388e-05 -343.83357 0 1251800 -343.83357 -343.83357 -1.7968322e-08 -6.7153456e-08 -9.4503374e-08 1.0775186e-07 -343.83357 0 1251900 -343.83357 -343.83357 -2.7550298e-09 2.6994002e-09 -4.3764051e-09 -6.5880846e-09 -343.83357 0 1252000 -343.83357 -343.83357 -9.7877138e-11 -1.2016284e-10 -2.8777558e-09 2.7042872e-09 -343.83357 0 1252079 -343.83357 -343.83357 7.0256983e-10 7.1136366e-10 -4.2526479e-10 1.8216106e-09 -343.83357 0 Loop time of 0.518998 on 1 procs for 1047 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.832315487 -343.833574538 -343.833574538 Force two-norm initial, final = 0.763106 2.65126e-12 Force max component initial, final = 0.47178 2.25575e-12 Final line search alpha, max atom move = 1 2.25575e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40801 | 0.40801 | 0.40801 | 0.0 | 78.61 Neigh | 0.022137 | 0.022137 | 0.022137 | 0.0 | 4.27 Comm | 0.020958 | 0.020958 | 0.020958 | 0.0 | 4.04 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.06 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.19 Other | | 0.06662 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252079 -343.81749 -343.81749 60.269837 530.62643 -301.87484 -47.942083 -343.81749 0 1252100 -343.81811 -343.81811 15.008286 -3.8054817 25.057543 23.772798 -343.81811 0 1252200 -343.81814 -343.81814 -1.461909 0.3223682 -2.7366894 -1.9714057 -343.81814 0 1252300 -343.81815 -343.81815 -16.249058 4.2060917 -17.062274 -35.890993 -343.81815 0 1252400 -343.81815 -343.81815 0.57565033 0.4224273 0.6721536 0.6323701 -343.81815 0 1252500 -343.81815 -343.81815 0.02197359 0.05978071 0.018008665 -0.011868605 -343.81815 0 1252600 -343.81815 -343.81815 0.10441239 0.094736874 0.1459652 0.072535092 -343.81815 0 1252700 -343.81815 -343.81815 0.08191033 0.058059322 0.023894558 0.16377711 -343.81815 0 1252800 -343.81815 -343.81815 0.0086293745 0.095629751 -0.0068593554 -0.062882272 -343.81815 0 1252900 -343.81815 -343.81815 0.0066052563 0.016166936 0.0044038653 -0.00075503217 -343.81815 0 1253000 -343.81815 -343.81815 -3.3320279e-07 6.6247688e-05 -1.3151428e-06 -6.5932153e-05 -343.81815 0 1253033 -343.81815 -343.81815 3.114625e-06 4.9432657e-06 -1.1597582e-05 1.5998192e-05 -343.81815 0 Loop time of 0.416683 on 1 procs for 954 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.817492575 -343.818148873 -343.818148873 Force two-norm initial, final = 0.761161 2.58346e-08 Force max component initial, final = 0.656972 1.98103e-08 Final line search alpha, max atom move = 1 1.98103e-08 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33619 | 0.33619 | 0.33619 | 0.0 | 80.68 Neigh | 0.010605 | 0.010605 | 0.010605 | 0.0 | 2.55 Comm | 0.015525 | 0.015525 | 0.015525 | 0.0 | 3.73 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.05 Modify | 0.0019612 | 0.0019612 | 0.0019612 | 0.0 | 0.47 Other | | 0.05218 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1253033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253033 -343.78119 -343.78119 148.6027 470.0377 -269.46584 245.23624 -343.78119 0 1253100 -343.78237 -343.78237 -6.388375 -0.78680076 -2.8254474 -15.552877 -343.78237 0 1253200 -343.78239 -343.78239 -0.97704929 0.52571176 -2.6182973 -0.8385623 -343.78239 0 1253300 -343.78239 -343.78239 -1.0852634 -0.86377254 -1.7066502 -0.68536749 -343.78239 0 1253400 -343.78239 -343.78239 -0.025790075 0.024858724 -0.015187467 -0.087041481 -343.78239 0 1253500 -343.78239 -343.78239 -0.0014348216 -0.0031433978 0.0014997665 -0.0026608334 -343.78239 0 1253600 -343.78239 -343.78239 -2.3722488e-05 0.00011587264 -0.00033761889 0.00015057879 -343.78239 0 1253700 -343.78239 -343.78239 -9.1503782e-07 8.0010558e-06 -2.1717159e-07 -1.0528998e-05 -343.78239 0 1253800 -343.78239 -343.78239 1.7399435e-10 -9.9168735e-09 -1.357052e-08 2.4009376e-08 -343.78239 0 1253804 -343.78239 -343.78239 -7.0536111e-08 -6.812467e-09 -1.040851e-09 -2.0375501e-07 -343.78239 0 Loop time of 0.36309 on 1 procs for 771 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.781193985 -343.782394631 -343.782394631 Force two-norm initial, final = 0.745391 2.56041e-10 Force max component initial, final = 0.581989 2.52304e-10 Final line search alpha, max atom move = 1 2.52304e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27722 | 0.27722 | 0.27722 | 0.0 | 76.35 Neigh | 0.020839 | 0.020839 | 0.020839 | 0.0 | 5.74 Comm | 0.014383 | 0.014383 | 0.014383 | 0.0 | 3.96 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.06 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.18 Other | | 0.04978 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1253804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253804 -343.73548 -343.73548 149.80308 254.4311 -240.11996 435.09811 -343.73548 0 1253900 -343.7376 -343.7376 -2.2254437 -5.3384067 11.518415 -12.856339 -343.7376 0 1254000 -343.73761 -343.73761 -0.20657141 -0.9219316 -0.2117475 0.51396487 -343.73761 0 1254100 -343.73761 -343.73761 0.28452277 0.26045689 0.2679917 0.32511973 -343.73761 0 1254200 -343.73761 -343.73761 -0.037609771 0.00064443296 -0.0011218819 -0.11235186 -343.73761 0 1254300 -343.73761 -343.73761 -0.0085771946 -0.014112234 0.00030526394 -0.011924614 -343.73761 0 1254400 -343.73761 -343.73761 -0.0086919577 -0.0069078007 -0.00074200583 -0.018426067 -343.73761 0 1254500 -343.73761 -343.73761 -0.0090019619 -0.024403195 0.0064327439 -0.0090354348 -343.73761 0 1254533 -343.73761 -343.73761 0.0029940904 0.0034273137 0.0034889732 0.0020659845 -343.73761 0 Loop time of 0.355423 on 1 procs for 729 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 = -343.735477167 -343.737614976 -343.737614976 Force two-norm initial, final = 0.712311 7.4622e-06 Force max component initial, final = 0.538807 4.3226e-06 Final line search alpha, max atom move = 1 4.3226e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26825 | 0.26825 | 0.26825 | 0.0 | 75.47 Neigh | 0.026818 | 0.026818 | 0.026818 | 0.0 | 7.55 Comm | 0.015566 | 0.015566 | 0.015566 | 0.0 | 4.38 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.06 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.21 Other | | 0.04383 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1254533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254533 -343.68102 -343.68102 63.490653 -96.91823 -188.67437 476.06455 -343.68102 0 1254600 -343.68318 -343.68318 5.3229239 10.962173 7.6819769 -2.6753778 -343.68318 0 1254700 -343.68321 -343.68321 -0.28029495 -0.14943183 0.021737994 -0.713191 -343.68321 0 1254800 -343.68321 -343.68321 0.022754875 0.16316183 -0.72292038 0.62802318 -343.68321 0 1254900 -343.68321 -343.68321 -0.028855152 -0.020770929 -0.036895567 -0.028898959 -343.68321 0 1255000 -343.68321 -343.68321 -6.4175073e-06 -1.8574537e-05 2.2648232e-06 -2.9428084e-06 -343.68321 0 1255100 -343.68321 -343.68321 -1.263976e-09 -2.2774421e-09 -4.2622565e-09 2.7477705e-09 -343.68321 0 1255200 -343.68321 -343.68321 3.3062267e-10 2.7182235e-09 8.4047161e-10 -2.5668271e-09 -343.68321 0 1255219 -343.68321 -343.68321 -9.7281566e-10 -2.2705058e-09 -2.0777442e-09 1.429803e-09 -343.68321 0 Loop time of 0.30856 on 1 procs for 686 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.681023529 -343.683208809 -343.683208809 Force two-norm initial, final = 0.670776 4.45857e-12 Force max component initial, final = 0.589618 2.81253e-12 Final line search alpha, max atom move = 1 2.81253e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23977 | 0.23977 | 0.23977 | 0.0 | 77.71 Neigh | 0.015733 | 0.015733 | 0.015733 | 0.0 | 5.10 Comm | 0.012872 | 0.012872 | 0.012872 | 0.0 | 4.17 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.08 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.21 Other | | 0.03931 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1255219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255219 -343.60398 -343.60398 10.969346 -387.31756 -120.71816 540.94376 -343.60398 0 1255300 -343.6066 -343.6066 -8.6155977 1.6802962 2.0924586 -29.619548 -343.6066 0 1255400 -343.60663 -343.60663 0.66263311 0.0624979 1.152626 0.77277542 -343.60663 0 1255500 -343.60664 -343.60664 -0.2392378 -0.80524239 -0.60903778 0.69656677 -343.60664 0 1255600 -343.60664 -343.60664 0.012274227 0.063203353 0.044686442 -0.071067114 -343.60664 0 1255700 -343.60664 -343.60664 0.00029161627 0.00031975599 0.00016384209 0.00039125073 -343.60664 0 1255794 -343.60664 -343.60664 3.9382852e-05 5.645148e-05 2.5876157e-05 3.582092e-05 -343.60664 0 Loop time of 0.279046 on 1 procs for 575 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 = -343.603981825 -343.606636509 -343.606636509 Force two-norm initial, final = 0.861443 8.89393e-08 Force max component initial, final = 0.669992 6.99481e-08 Final line search alpha, max atom move = 1 6.99481e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20731 | 0.20731 | 0.20731 | 0.0 | 74.29 Neigh | 0.024552 | 0.024552 | 0.024552 | 0.0 | 8.80 Comm | 0.012508 | 0.012508 | 0.012508 | 0.0 | 4.48 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.05 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.18 Other | | 0.03405 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1255794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255794 -343.50221 -343.50221 1.0791896 -514.15981 -101.7445 619.14188 -343.50221 0 1255800 -343.50463 -343.50463 -151.04156 -155.05639 4.6905162 -302.75882 -343.50463 0 1255900 -343.50547 -343.50547 15.095767 13.590763 25.098938 6.5976002 -343.50547 0 1256000 -343.5055 -343.5055 -1.3595465 -0.41450201 -2.2159897 -1.4481477 -343.5055 0 1256100 -343.5055 -343.5055 -1.0244422 -1.5642737 -0.10318876 -1.4058642 -343.5055 0 1256200 -343.5055 -343.5055 -0.016837452 0.024705841 -0.093361092 0.018142895 -343.5055 0 1256300 -343.5055 -343.5055 -0.0047217603 -0.011325135 0.017164755 -0.0200049 -343.5055 0 1256400 -343.5055 -343.5055 -0.0067789817 -0.01311326 -0.0029724439 -0.0042512417 -343.5055 0 1256500 -343.5055 -343.5055 0.00049867944 0.00048113646 0.00049338851 0.00052151337 -343.5055 0 1256600 -343.5055 -343.5055 3.5827328e-06 4.1023977e-06 2.8875718e-06 3.7582288e-06 -343.5055 0 1256662 -343.5055 -343.5055 6.5986106e-09 -1.2631303e-10 -6.2699501e-10 2.054914e-08 -343.5055 0 Loop time of 0.650572 on 1 procs for 868 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.502206917 -343.505498557 -343.505498557 Force two-norm initial, final = 1.02872 3.36864e-11 Force max component initial, final = 0.766824 2.54394e-11 Final line search alpha, max atom move = 1 2.54394e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50858 | 0.50858 | 0.50858 | 0.0 | 78.17 Neigh | 0.03878 | 0.03878 | 0.03878 | 0.0 | 5.96 Comm | 0.020184 | 0.020184 | 0.020184 | 0.0 | 3.10 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.05 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.15 Other | | 0.08175 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1256662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256662 -343.38966 -343.38966 -19.069717 -561.03935 -131.63968 635.46988 -343.38966 0 1256700 -343.39284 -343.39284 -55.913652 -30.428493 -72.596139 -64.716324 -343.39284 0 1256800 -343.39296 -343.39296 7.0615047 9.7052926 2.5611298 8.9180916 -343.39296 0 1256900 -343.39297 -343.39297 -0.1996069 0.86268682 -1.8414829 0.37997533 -343.39297 0 1257000 -343.39297 -343.39297 -0.26181297 -0.42052092 0.65824356 -1.0231615 -343.39297 0 1257100 -343.39297 -343.39297 0.099098086 0.14230109 0.060938614 0.094054553 -343.39297 0 1257190 -343.39297 -343.39297 0.027316433 0.035096733 0.017447082 0.029405482 -343.39297 0 Loop time of 0.252649 on 1 procs for 528 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 = -343.389659593 -343.392967295 -343.392967295 Force two-norm initial, final = 1.0848 6.85695e-05 Force max component initial, final = 0.787036 4.3491e-05 Final line search alpha, max atom move = 1 4.3491e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18609 | 0.18609 | 0.18609 | 0.0 | 73.66 Neigh | 0.024837 | 0.024837 | 0.024837 | 0.0 | 9.83 Comm | 0.010994 | 0.010994 | 0.010994 | 0.0 | 4.35 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.05 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.17 Other | | 0.03017 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1257190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257190 -343.43882 -343.43882 21.495335 42.841517 262.53017 -240.88568 -343.43882 0 1257200 -343.43921 -343.43921 9.5683001 9.8155423 11.18419 7.7051675 -343.43921 0 1257300 -343.43931 -343.43931 -16.660987 -16.261376 -24.510096 -9.2114883 -343.43931 0 1257400 -343.43932 -343.43932 1.1255821 0.76684163 1.3653816 1.244523 -343.43932 0 1257500 -343.43932 -343.43932 0.12582495 0.057544329 0.21007712 0.1098534 -343.43932 0 1257600 -343.43932 -343.43932 -0.063064011 -0.07591289 -0.035751353 -0.077527789 -343.43932 0 1257700 -343.43932 -343.43932 1.632917e-05 0.00064867811 -0.0018559989 0.0012563083 -343.43932 0 1257800 -343.43932 -343.43932 1.9873305e-06 2.636555e-06 3.6944783e-07 2.9559886e-06 -343.43932 0 1257875 -343.43932 -343.43932 -2.9030531e-07 -3.3428305e-07 -2.0270164e-07 -3.3393124e-07 -343.43932 0 Loop time of 0.376632 on 1 procs for 685 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.438824233 -343.439323203 -343.439323203 Force two-norm initial, final = 0.451587 7.65267e-10 Force max component initial, final = 0.325145 4.14028e-10 Final line search alpha, max atom move = 1 4.14028e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30147 | 0.30147 | 0.30147 | 0.0 | 80.04 Neigh | 0.012126 | 0.012126 | 0.012126 | 0.0 | 3.22 Comm | 0.012477 | 0.012477 | 0.012477 | 0.0 | 3.31 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.06 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.16 Other | | 0.04975 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1257875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257875 -343.33208 -343.33208 -19.852916 -494.99368 -156.47359 591.90852 -343.33208 0 1257900 -343.33461 -343.33461 8.1721314 -21.212588 -18.690823 64.419804 -343.33461 0 1258000 -343.33482 -343.33482 -14.253276 -31.465859 -12.279402 0.98543164 -343.33482 0 1258100 -343.33484 -343.33484 -1.5994203 -1.7310672 -0.748979 -2.3182148 -343.33484 0 1258200 -343.33484 -343.33484 0.02688737 0.03521181 0.058011782 -0.012561481 -343.33484 0 1258300 -343.33484 -343.33484 -0.030942967 0.042060613 -0.066350753 -0.06853876 -343.33484 0 1258400 -343.33484 -343.33484 -0.037666807 -0.068308431 -0.025715932 -0.018976057 -343.33484 0 1258500 -343.33484 -343.33484 -0.019460812 -0.0067846789 -0.022981054 -0.028616702 -343.33484 0 1258600 -343.33484 -343.33484 -0.011263673 -0.0036220434 -0.014975026 -0.015193949 -343.33484 0 1258695 -343.33484 -343.33484 3.5656428e-05 0.0003112782 0.00020755253 -0.00041186145 -343.33484 0 Loop time of 0.481815 on 1 procs for 820 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.33207993 -343.334843292 -343.334843292 Force two-norm initial, final = 0.995314 7.84427e-07 Force max component initial, final = 0.733091 5.09893e-07 Final line search alpha, max atom move = 1 5.09893e-07 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34359 | 0.34359 | 0.34359 | 0.0 | 71.31 Neigh | 0.030088 | 0.030088 | 0.030088 | 0.0 | 6.24 Comm | 0.031022 | 0.031022 | 0.031022 | 0.0 | 6.44 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.04 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.16 Other | | 0.07613 | | | 15.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 110 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258695 -343.23632 -343.23632 8.0132764 -427.80073 -133.81287 585.65343 -343.23632 0 1258700 -343.2382 -343.2382 11.504952 -35.08631 180.2596 -110.65843 -343.2382 0 1258800 -343.23886 -343.23886 7.9945691 12.163765 9.5676811 2.2522606 -343.23886 0 1258900 -343.23887 -343.23887 -0.088941912 -0.18565964 -0.15709809 0.075931993 -343.23887 0 1259000 -343.23887 -343.23887 -0.48578359 -0.41524737 -0.48227098 -0.55983242 -343.23887 0 1259100 -343.23887 -343.23887 0.00053052631 0.057906735 -0.086847244 0.030532088 -343.23887 0 1259200 -343.23887 -343.23887 -0.0038536139 -0.0046222152 -0.0048757713 -0.0020628551 -343.23887 0 1259300 -343.23887 -343.23887 -1.7220387e-06 -2.5681703e-06 -2.4954475e-06 -1.0249818e-07 -343.23887 0 1259321 -343.23887 -343.23887 1.066506e-06 1.3499895e-07 2.6319137e-06 4.326054e-07 -343.23887 0 Loop time of 0.401261 on 1 procs for 626 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.236320131 -343.238872877 -343.238872877 Force two-norm initial, final = 0.933924 3.37411e-09 Force max component initial, final = 0.72535 3.25973e-09 Final line search alpha, max atom move = 1 3.25973e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30521 | 0.30521 | 0.30521 | 0.0 | 76.06 Neigh | 0.021067 | 0.021067 | 0.021067 | 0.0 | 5.25 Comm | 0.028474 | 0.028474 | 0.028474 | 0.0 | 7.10 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.05 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.15 Other | | 0.04575 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1259321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259321 -343.15272 -343.15272 55.693272 -322.71781 -84.925425 574.72305 -343.15272 0 1259400 -343.15506 -343.15506 -13.02756 -18.747088 -10.057534 -10.278058 -343.15506 0 1259500 -343.1551 -343.1551 -0.31327544 -1.33231 2.3251132 -1.9326295 -343.1551 0 1259600 -343.1551 -343.1551 0.2130804 -0.40123649 0.62729607 0.41318161 -343.1551 0 1259700 -343.1551 -343.1551 0.027788633 0.044242512 0.20280072 -0.16367733 -343.1551 0 1259800 -343.1551 -343.1551 0.037079008 0.0082896724 0.045597007 0.057350346 -343.1551 0 1259900 -343.1551 -343.1551 -0.0020299317 0.021264894 -0.032738751 0.0053840617 -343.1551 0 1260000 -343.1551 -343.1551 0.0077899563 0.038210716 -0.0095043955 -0.0053364521 -343.1551 0 1260100 -343.1551 -343.1551 0.00010838222 -0.00011355488 0.00072419722 -0.00028549569 -343.1551 0 1260200 -343.1551 -343.1551 0.00013387824 0.0001051226 0.00016641022 0.00013010189 -343.1551 0 1260221 -343.1551 -343.1551 -1.5634809e-06 -9.6656253e-06 -2.876221e-05 3.3737393e-05 -343.1551 0 Loop time of 0.471893 on 1 procs for 900 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.152718111 -343.155100833 -343.155100833 Force two-norm initial, final = 0.844795 7.60916e-08 Force max component initial, final = 0.71184 4.17762e-08 Final line search alpha, max atom move = 1 4.17762e-08 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37189 | 0.37189 | 0.37189 | 0.0 | 78.81 Neigh | 0.02896 | 0.02896 | 0.02896 | 0.0 | 6.14 Comm | 0.017453 | 0.017453 | 0.017453 | 0.0 | 3.70 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.04 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.18 Other | | 0.05255 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1260221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260221 -343.08416 -343.08416 79.229023 -232.26968 -52.410961 522.36771 -343.08416 0 1260300 -343.08607 -343.08607 -31.304263 -20.312888 -17.916264 -55.683635 -343.08607 0 1260400 -343.08612 -343.08612 0.36121783 1.0633293 2.6165473 -2.5962232 -343.08612 0 1260500 -343.08612 -343.08612 -0.73118984 -1.2071997 0.23463855 -1.2210084 -343.08612 0 1260539 -343.08612 -343.08612 0.067051629 0.061295468 0.043687971 0.096171449 -343.08612 0 Loop time of 0.171977 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 = -343.084156204 -343.086117108 -343.086117108 Force two-norm initial, final = 0.731666 0.000179809 Force max component initial, final = 0.64705 0.000119107 Final line search alpha, max atom move = 1 0.000119107 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11986 | 0.11986 | 0.11986 | 0.0 | 69.70 Neigh | 0.024777 | 0.024777 | 0.024777 | 0.0 | 14.41 Comm | 0.0081458 | 0.0081458 | 0.0081458 | 0.0 | 4.74 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.05 Modify | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.17 Other | | 0.01881 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1260539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260539 -343.033 -343.033 79.506433 -153.89271 -37.706253 430.11826 -343.033 0 1260600 -343.0343 -343.0343 1.0036811 6.9363323 1.7930817 -5.7183708 -343.0343 0 1260700 -343.03434 -343.03434 0.99069757 -3.1888577 -0.12922528 6.2901757 -343.03434 0 1260800 -343.03434 -343.03434 -0.59768661 -0.71298342 -0.22977925 -0.85029714 -343.03434 0 1260900 -343.03434 -343.03434 -0.033518805 0.14771037 0.026499644 -0.27476643 -343.03434 0 1261000 -343.03434 -343.03434 -0.0026950446 0.00090262304 -0.0041729694 -0.0048147874 -343.03434 0 1261100 -343.03434 -343.03434 -5.3227787e-05 -4.8328207e-05 -3.3461206e-05 -7.7893948e-05 -343.03434 0 1261145 -343.03434 -343.03434 6.2265605e-06 8.4724796e-06 4.4645327e-06 5.7426693e-06 -343.03434 0 Loop time of 0.301424 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 = -343.03299856 -343.034339936 -343.034339936 Force two-norm initial, final = 0.585322 1.45142e-08 Force max component initial, final = 0.532843 1.04984e-08 Final line search alpha, max atom move = 1 1.04984e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23179 | 0.23179 | 0.23179 | 0.0 | 76.90 Neigh | 0.020115 | 0.020115 | 0.020115 | 0.0 | 6.67 Comm | 0.012583 | 0.012583 | 0.012583 | 0.0 | 4.17 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.06 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.18 Other | | 0.03621 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1261145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261145 -342.99969 -342.99969 56.566656 -96.789652 -29.916909 296.40653 -342.99969 0 1261200 -343.00035 -343.00035 -3.9748923 -0.12629605 -16.918749 5.1203682 -343.00035 0 1261300 -343.00037 -343.00037 0.63522734 0.8985586 0.64955251 0.35757092 -343.00037 0 1261400 -343.00037 -343.00037 0.14467101 -0.097063886 -0.10161584 0.63269275 -343.00037 0 1261500 -343.00037 -343.00037 -0.037758779 0.20834613 -0.10229802 -0.21932445 -343.00037 0 1261600 -343.00037 -343.00037 -0.004918654 -0.036684022 -0.0045150552 0.026443115 -343.00037 0 1261700 -343.00037 -343.00037 1.8352033e-05 0.00070563677 -0.0001753985 -0.00047518218 -343.00037 0 1261800 -343.00037 -343.00037 -6.1110549e-07 -2.9238039e-05 9.9151258e-06 1.7489597e-05 -343.00037 0 1261900 -343.00037 -343.00037 -1.5159317e-08 6.0074517e-09 -3.0946734e-08 -2.0538668e-08 -343.00037 0 1262000 -343.00037 -343.00037 -2.984966e-08 -5.9495934e-08 -3.2937953e-08 2.8849086e-09 -343.00037 0 1262026 -343.00037 -343.00037 9.8043919e-09 9.4639832e-09 4.1736965e-09 1.5775496e-08 -343.00037 0 Loop time of 0.396399 on 1 procs for 881 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 = -342.999692613 -343.000372238 -343.000372238 Force two-norm initial, final = 0.400978 2.5141e-11 Force max component initial, final = 0.367237 1.95439e-11 Final line search alpha, max atom move = 1 1.95439e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31093 | 0.31093 | 0.31093 | 0.0 | 78.44 Neigh | 0.019351 | 0.019351 | 0.019351 | 0.0 | 4.88 Comm | 0.016206 | 0.016206 | 0.016206 | 0.0 | 4.09 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.05 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.19 Other | | 0.04896 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1262026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262026 -342.98307 -342.98307 23.335448 -54.440261 -19.904609 144.35122 -342.98307 0 1262100 -342.98325 -342.98325 0.076960094 3.8943483 3.3927584 -7.0562265 -342.98325 0 1262200 -342.98326 -342.98326 0.5002216 3.010574 -1.3079764 -0.20193273 -342.98326 0 1262300 -342.98326 -342.98326 0.41350233 0.85474871 0.34814062 0.037617659 -342.98326 0 1262400 -342.98326 -342.98326 0.051038498 0.056203116 0.053527199 0.04338518 -342.98326 0 1262500 -342.98326 -342.98326 0.0014120597 0.034306103 0.0051537325 -0.035223657 -342.98326 0 1262600 -342.98326 -342.98326 -0.0026886429 -0.0057674126 0.0032448928 -0.0055434089 -342.98326 0 1262628 -342.98326 -342.98326 -5.0545213e-05 0.00019058629 -0.0001726985 -0.00016952343 -342.98326 0 Loop time of 0.287555 on 1 procs for 602 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.983065679 -342.983257263 -342.983257263 Force two-norm initial, final = 0.199991 6.59779e-07 Force max component initial, final = 0.17886 2.36165e-07 Final line search alpha, max atom move = 1 2.36165e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21925 | 0.21925 | 0.21925 | 0.0 | 76.25 Neigh | 0.010881 | 0.010881 | 0.010881 | 0.0 | 3.78 Comm | 0.011301 | 0.011301 | 0.011301 | 0.0 | 3.93 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.04 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.20 Other | | 0.04543 | | | 15.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1262628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262628 -342.98218 -342.98218 1.1213005 -3.7514608 -1.4947461 8.6101086 -342.98218 0 1262700 -342.98222 -342.98222 1.1481799 1.0042076 1.4979587 0.94237335 -342.98222 0 1262800 -342.98222 -342.98222 0.41433662 0.21950558 0.44500614 0.57849815 -342.98222 0 1262900 -342.98222 -342.98222 -0.051119729 -0.048245978 -0.025491749 -0.079621461 -342.98222 0 1263000 -342.98222 -342.98222 -0.00027675345 0.0095197484 -4.3403889e-05 -0.010306605 -342.98222 0 1263100 -342.98222 -342.98222 -9.0255453e-05 -0.00032913119 -0.00038355923 0.00044192406 -342.98222 0 1263200 -342.98222 -342.98222 -3.3610626e-06 -4.2313002e-06 -2.6768516e-06 -3.1750359e-06 -342.98222 0 1263300 -342.98222 -342.98222 9.9382412e-09 6.1989785e-08 -9.7287457e-09 -2.2446316e-08 -342.98222 0 1263356 -342.98222 -342.98222 -5.0203164e-08 -8.5694538e-08 -1.6595326e-08 -4.8319627e-08 -342.98222 0 Loop time of 0.339514 on 1 procs for 728 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 = -342.98218268 -342.982218055 -342.982218055 Force two-norm initial, final = 0.0256544 1.26234e-10 Force max component initial, final = 0.0106688 1.06185e-10 Final line search alpha, max atom move = 1 1.06185e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27446 | 0.27446 | 0.27446 | 0.0 | 80.84 Neigh | 0.0047717 | 0.0047717 | 0.0047717 | 0.0 | 1.41 Comm | 0.013596 | 0.013596 | 0.013596 | 0.0 | 4.00 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.05 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.20 Other | | 0.04584 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1263356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263356 -342.99706 -342.99706 -17.927224 48.765332 18.859985 -121.40699 -342.99706 0 1263400 -342.9972 -342.9972 -0.20894355 -11.099778 13.736823 -3.2638752 -342.9972 0 1263500 -342.99721 -342.99721 -0.078855189 -0.046442508 -0.19756712 0.00744406 -342.99721 0 1263600 -342.99721 -342.99721 0.11504868 0.26284652 0.14296592 -0.060666413 -342.99721 0 1263700 -342.99721 -342.99721 0.27102305 0.56666592 -0.2479868 0.49439003 -342.99721 0 1263800 -342.99721 -342.99721 0.023604858 0.044782195 0.022266439 0.0037659408 -342.99721 0 1263900 -342.99721 -342.99721 -0.0050790332 -0.0099608607 -0.0011824626 -0.0040937762 -342.99721 0 1264000 -342.99721 -342.99721 0.00016320406 0.00028293446 3.5773318e-05 0.00017090441 -342.99721 0 1264100 -342.99721 -342.99721 -2.2559651e-05 -2.3154311e-05 -2.2664648e-05 -2.1859992e-05 -342.99721 0 1264200 -342.99721 -342.99721 8.134482e-08 3.8300035e-08 1.0854745e-07 9.7186979e-08 -342.99721 0 1264300 -342.99721 -342.99721 5.4305108e-09 1.1745775e-08 2.7624212e-09 1.7833359e-09 -342.99721 0 1264320 -342.99721 -342.99721 3.9269348e-10 1.466048e-09 1.5275352e-09 -1.8155028e-09 -342.99721 0 Loop time of 0.455103 on 1 procs for 964 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.997062046 -342.997210764 -342.997210764 Force two-norm initial, final = 0.170071 3.93937e-12 Force max component initial, final = 0.150436 2.24968e-12 Final line search alpha, max atom move = 1 2.24968e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36608 | 0.36608 | 0.36608 | 0.0 | 80.44 Neigh | 0.012633 | 0.012633 | 0.012633 | 0.0 | 2.78 Comm | 0.018499 | 0.018499 | 0.018499 | 0.0 | 4.06 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.08 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.19 Other | | 0.05665 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1264320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264320 -343.02834 -343.02834 -46.298862 91.5031 31.56419 -261.96387 -343.02834 0 1264400 -343.02889 -343.02889 2.3627355 10.178896 1.5977831 -4.6884721 -343.02889 0 1264500 -343.02891 -343.02891 -1.6038031 2.4310172 -6.2544736 -0.98795282 -343.02891 0 1264600 -343.02891 -343.02891 0.85296105 -0.94539294 2.1164204 1.3878557 -343.02891 0 1264700 -343.02891 -343.02891 -0.01319465 -0.0080777633 -0.042027817 0.010521629 -343.02891 0 1264800 -343.02891 -343.02891 3.218464e-06 0.00033848224 -1.7821439e-05 -0.00031100541 -343.02891 0 1264900 -343.02891 -343.02891 -3.0547353e-07 -2.3659257e-06 1.8223521e-07 1.2672698e-06 -343.02891 0 1265000 -343.02891 -343.02891 3.2802305e-08 4.933236e-08 -1.061374e-08 5.9688296e-08 -343.02891 0 1265100 -343.02891 -343.02891 -3.0953471e-09 -1.305686e-08 -1.2722738e-09 5.0430927e-09 -343.02891 0 1265200 -343.02891 -343.02891 -6.5154915e-09 -1.1718753e-08 -6.6609165e-09 -1.1668054e-09 -343.02891 0 1265203 -343.02891 -343.02891 -5.9853989e-09 -9.9645373e-09 -7.1863205e-10 -7.2730273e-09 -343.02891 0 Loop time of 0.410116 on 1 procs for 883 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 = -343.028342614 -343.02891445 -343.02891445 Force two-norm initial, final = 0.357266 1.57414e-11 Force max component initial, final = 0.324591 1.2345e-11 Final line search alpha, max atom move = 1 1.2345e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32198 | 0.32198 | 0.32198 | 0.0 | 78.51 Neigh | 0.020655 | 0.020655 | 0.020655 | 0.0 | 5.04 Comm | 0.016811 | 0.016811 | 0.016811 | 0.0 | 4.10 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.06 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.18 Other | | 0.04967 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1265203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265203 -343.07717 -343.07717 -70.062973 140.79858 40.394663 -391.38216 -343.07717 0 1265300 -343.07837 -343.07837 -2.8366369 -2.4606018 -2.7163761 -3.3329327 -343.07837 0 1265400 -343.07837 -343.07837 1.4255084 1.4909606 2.8617443 -0.076179689 -343.07837 0 1265500 -343.07837 -343.07837 0.26308146 0.28792091 0.16540652 0.33591695 -343.07837 0 1265600 -343.07837 -343.07837 -0.00075971324 0.012681527 -0.0247569 0.009796233 -343.07837 0 1265639 -343.07837 -343.07837 -7.3187869e-05 -9.9161843e-05 -0.00014323892 2.2837156e-05 -343.07837 0 Loop time of 0.238789 on 1 procs for 436 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 = -343.077169725 -343.078373735 -343.078373735 Force two-norm initial, final = 0.533511 2.32781e-07 Force max component initial, final = 0.484915 1.77453e-07 Final line search alpha, max atom move = 1 1.77453e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17581 | 0.17581 | 0.17581 | 0.0 | 73.62 Neigh | 0.023877 | 0.023877 | 0.023877 | 0.0 | 10.00 Comm | 0.010524 | 0.010524 | 0.010524 | 0.0 | 4.41 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.05 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.20 Other | | 0.02799 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265639 -343.14343 -343.14343 -72.381941 210.79834 53.637407 -481.58157 -343.14343 0 1265700 -343.14517 -343.14517 -3.7777298 -3.6246567 -3.2155388 -4.4929941 -343.14517 0 1265800 -343.14524 -343.14524 -0.87051812 0.1207423 0.79320973 -3.5255064 -343.14524 0 1265900 -343.14524 -343.14524 -1.0409453 -0.50140682 -0.15738909 -2.46404 -343.14524 0 1266000 -343.14524 -343.14524 -0.044237404 -0.072369701 0.0078093906 -0.068151902 -343.14524 0 1266100 -343.14524 -343.14524 -0.0053744103 -0.002706164 -0.013178857 -0.00023820957 -343.14524 0 1266200 -343.14524 -343.14524 -0.0097572674 -0.0048025246 -0.014959616 -0.0095096618 -343.14524 0 1266297 -343.14524 -343.14524 0.0012048614 0.0013565959 3.6049538e-05 0.0022219389 -343.14524 0 Loop time of 0.33892 on 1 procs for 658 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.143430716 -343.145241647 -343.145241647 Force two-norm initial, final = 0.673282 4.51877e-06 Force max component initial, final = 0.596606 2.75308e-06 Final line search alpha, max atom move = 1 2.75308e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25045 | 0.25045 | 0.25045 | 0.0 | 73.90 Neigh | 0.022463 | 0.022463 | 0.022463 | 0.0 | 6.63 Comm | 0.012979 | 0.012979 | 0.012979 | 0.0 | 3.83 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.08 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.17 Other | | 0.0522 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 99 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 : 1266297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266297 -343.22507 -343.22507 -46.605088 301.7509 82.923597 -524.48976 -343.22507 0 1266300 -343.2254 -343.2254 -100.2918 -374.46369 -21.543345 95.131643 -343.2254 0 1266400 -343.22725 -343.22725 19.882558 10.038115 24.91457 24.694989 -343.22725 0 1266500 -343.22727 -343.22727 -0.69759332 -0.74907634 0.50813138 -1.851835 -343.22727 0 1266600 -343.22727 -343.22727 -1.2601666 -1.1682413 -1.6898291 -0.92242949 -343.22727 0 1266700 -343.22727 -343.22727 -0.034308288 -0.059692657 -0.045176024 0.0019438174 -343.22727 0 1266800 -343.22727 -343.22727 0.00038831221 0.006954137 0.021750862 -0.027540063 -343.22727 0 1266900 -343.22727 -343.22727 0.0033397366 0.0017809565 -0.0013956502 0.0096339036 -343.22727 0 1267000 -343.22727 -343.22727 1.4906646e-05 3.313823e-05 4.6166143e-05 -3.4584434e-05 -343.22727 0 1267090 -343.22727 -343.22727 -3.6297582e-09 6.3359858e-09 -6.4687696e-09 -1.0756491e-08 -343.22727 0 Loop time of 0.44798 on 1 procs for 793 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.225068342 -343.227268536 -343.227268536 Force two-norm initial, final = 0.77578 1.2854e-10 Force max component initial, final = 0.649688 2.37223e-11 Final line search alpha, max atom move = 1 2.37223e-11 Iterations, force evaluations = 793 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35985 | 0.35985 | 0.35985 | 0.0 | 80.33 Neigh | 0.025338 | 0.025338 | 0.025338 | 0.0 | 5.66 Comm | 0.015808 | 0.015808 | 0.015808 | 0.0 | 3.53 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.04 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.17 Other | | 0.04604 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1267090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267090 -343.31949 -343.31949 2.5256855 408.29625 128.41864 -529.13783 -343.31949 0 1267100 -343.32126 -343.32126 -107.16314 -145.06845 1.2394417 -177.66042 -343.32126 0 1267200 -343.3218 -343.3218 4.6171324 -2.8712383 -3.1670427 19.889678 -343.3218 0 1267300 -343.32183 -343.32183 0.084118837 -0.40886975 0.84618359 -0.18495733 -343.32183 0 1267400 -343.32183 -343.32183 0.022385368 -0.089249122 0.043259522 0.1131457 -343.32183 0 1267500 -343.32183 -343.32183 -0.12847253 -0.34858786 -0.076969541 0.040139806 -343.32183 0 1267600 -343.32183 -343.32183 -0.058349359 -0.03705997 0.0019773074 -0.13996541 -343.32183 0 1267700 -343.32183 -343.32183 -0.016164358 -0.036471914 0.021837465 -0.033858624 -343.32183 0 1267800 -343.32183 -343.32183 0.0013034951 0.0038394784 0.001382611 -0.001311604 -343.32183 0 1267900 -343.32183 -343.32183 -4.4765551e-06 -1.9446791e-05 4.3224267e-05 -3.7207141e-05 -343.32183 0 1268000 -343.32183 -343.32183 8.3204487e-07 1.2021683e-06 7.701424e-07 5.2382394e-07 -343.32183 0 1268100 -343.32183 -343.32183 6.5011921e-09 7.9227625e-09 7.4079564e-09 4.1728574e-09 -343.32183 0 1268101 -343.32183 -343.32183 -3.2872312e-09 2.897421e-10 8.8844517e-10 -1.1039881e-08 -343.32183 0 Loop time of 0.523531 on 1 procs for 1011 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.319485337 -343.32182842 -343.32182842 Force two-norm initial, final = 0.860711 1.55156e-11 Force max component initial, final = 0.655384 1.36783e-11 Final line search alpha, max atom move = 1 1.36783e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39764 | 0.39764 | 0.39764 | 0.0 | 75.95 Neigh | 0.038734 | 0.038734 | 0.038734 | 0.0 | 7.40 Comm | 0.023365 | 0.023365 | 0.023365 | 0.0 | 4.46 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.06 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.17 Other | | 0.06259 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1268101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268101 -343.42308 -343.42308 23.04423 460.4153 149.71094 -540.99355 -343.42308 0 1268200 -343.42558 -343.42558 -6.225263 -50.955878 20.494251 11.785838 -343.42558 0 1268300 -343.42561 -343.42561 -3.2153168 3.1621931 1.4820468 -14.29019 -343.42561 0 1268400 -343.42561 -343.42561 -0.088724237 -0.13037028 -0.028236569 -0.10756586 -343.42561 0 1268500 -343.42561 -343.42561 0.025594976 0.11074021 0.38426671 -0.418222 -343.42561 0 1268600 -343.42561 -343.42561 -0.0034475589 0.0072587306 -0.0011102307 -0.016491177 -343.42561 0 1268700 -343.42561 -343.42561 -0.029917946 0.0025424704 -0.034773785 -0.057522525 -343.42561 0 1268800 -343.42561 -343.42561 0.022476578 0.030340779 0.024756957 0.012331998 -343.42561 0 1268900 -343.42561 -343.42561 7.8035234e-05 -0.0007908947 0.0011417034 -0.00011670302 -343.42561 0 1269000 -343.42561 -343.42561 7.0652338e-06 8.3040794e-06 -1.0604437e-06 1.3952066e-05 -343.42561 0 1269100 -343.42561 -343.42561 9.0407315e-06 1.5994838e-05 4.4060007e-07 1.0686757e-05 -343.42561 0 1269200 -343.42561 -343.42561 -1.2931469e-06 -1.0876865e-06 -1.3467186e-06 -1.4450355e-06 -343.42561 0 1269300 -343.42561 -343.42561 1.7696419e-07 3.7930789e-07 1.5905318e-07 -7.4685038e-09 -343.42561 0 1269400 -343.42561 -343.42561 -1.243733e-08 -1.5228872e-08 -1.235608e-08 -9.727038e-09 -343.42561 0 1269487 -343.42561 -343.42561 -9.5081486e-10 8.1559074e-10 1.3673587e-10 -3.8047712e-09 -343.42561 0 Loop time of 0.719713 on 1 procs for 1386 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.423075819 -343.425607794 -343.425607794 Force two-norm initial, final = 0.916876 1.00047e-11 Force max component initial, final = 0.670039 4.7142e-12 Final line search alpha, max atom move = 1 4.7142e-12 Iterations, force evaluations = 1386 2772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57866 | 0.57866 | 0.57866 | 0.0 | 80.40 Neigh | 0.0267 | 0.0267 | 0.0267 | 0.0 | 3.71 Comm | 0.026394 | 0.026394 | 0.026394 | 0.0 | 3.67 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.05 Modify | 0.0013428 | 0.0013428 | 0.0013428 | 0.0 | 0.19 Other | | 0.08628 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269487 -343.52726 -343.52726 -7.6736395 430.09404 124.22195 -577.33691 -343.52726 0 1269500 -343.52958 -343.52958 -224.44345 -188.12693 -358.91527 -126.28814 -343.52958 0 1269600 -343.53013 -343.53013 -2.7723184 15.199506 -2.1193239 -21.397137 -343.53013 0 1269700 -343.53015 -343.53015 -1.0554987 0.010450281 -0.33193821 -2.8450081 -343.53015 0 1269800 -343.53015 -343.53015 -0.65351349 -1.0142054 0.31504359 -1.2613787 -343.53015 0 1269900 -343.53015 -343.53015 0.063588265 0.17227257 0.21204955 -0.19355733 -343.53015 0 1270000 -343.53015 -343.53015 -0.0037030267 0.0029926529 -0.015718326 0.0016165929 -343.53015 0 1270100 -343.53015 -343.53015 -0.005963995 -0.0070731362 -0.0080478212 -0.0027710274 -343.53015 0 1270172 -343.53015 -343.53015 -0.0042378075 -0.0034304747 -0.0015438318 -0.007739116 -343.53015 0 Loop time of 0.445497 on 1 procs for 685 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.527263932 -343.530147865 -343.530147865 Force two-norm initial, final = 0.925207 1.076e-05 Force max component initial, final = 0.715046 9.58906e-06 Final line search alpha, max atom move = 1 9.58906e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32883 | 0.32883 | 0.32883 | 0.0 | 73.81 Neigh | 0.04126 | 0.04126 | 0.04126 | 0.0 | 9.26 Comm | 0.033977 | 0.033977 | 0.033977 | 0.0 | 7.63 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.05 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.14 Other | | 0.04061 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 95 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270172 -343.61828 -343.61828 -22.194692 406.71715 95.594178 -568.8954 -343.61828 0 1270200 -343.62093 -343.62093 23.838979 -9.5345213 19.235277 61.816181 -343.62093 0 1270300 -343.62114 -343.62114 0.65792688 9.8338277 3.1370626 -10.99711 -343.62114 0 1270400 -343.62116 -343.62116 -0.23667182 -1.3277757 -1.0649134 1.6826737 -343.62116 0 1270500 -343.62116 -343.62116 0.1288886 0.24274896 0.14169979 0.0022170633 -343.62116 0 1270600 -343.62116 -343.62116 -0.013099433 0.1290704 -0.21546593 0.04709723 -343.62116 0 1270700 -343.62116 -343.62116 0.000279177 0.0035473785 -0.0032224769 0.00051262944 -343.62116 0 1270800 -343.62116 -343.62116 -2.017183e-05 -1.5881542e-05 -2.5985023e-05 -1.8648927e-05 -343.62116 0 1270900 -343.62116 -343.62116 1.2428264e-07 -3.2525146e-06 4.0693886e-06 -4.4402613e-07 -343.62116 0 1271000 -343.62116 -343.62116 -1.8311105e-09 1.7551664e-09 -7.5265095e-09 2.7801177e-10 -343.62116 0 1271054 -343.62116 -343.62116 2.5867897e-09 3.7769156e-09 4.7997397e-10 3.5034794e-09 -343.62116 0 Loop time of 0.535334 on 1 procs for 882 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.618277384 -343.621156953 -343.621156953 Force two-norm initial, final = 0.894886 1.00461e-11 Force max component initial, final = 0.704586 4.67548e-12 Final line search alpha, max atom move = 1 4.67548e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42017 | 0.42017 | 0.42017 | 0.0 | 78.49 Neigh | 0.023905 | 0.023905 | 0.023905 | 0.0 | 4.47 Comm | 0.030552 | 0.030552 | 0.030552 | 0.0 | 5.71 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.06 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.16 Other | | 0.05953 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1271054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271054 -343.68431 -343.68431 21.792785 413.25457 123.68613 -471.56234 -343.68431 0 1271100 -343.68637 -343.68637 -8.1201548 -15.937198 -20.127483 11.704217 -343.68637 0 1271200 -343.68647 -343.68647 3.0985899 1.8392771 11.951097 -4.4946045 -343.68647 0 1271300 -343.68649 -343.68649 0.14804825 -0.2029565 -0.017409282 0.66451053 -343.68649 0 1271400 -343.68649 -343.68649 -0.32543922 -0.68444603 -0.90892824 0.61705661 -343.68649 0 1271500 -343.68649 -343.68649 0.08519259 0.077154881 0.042111074 0.13631181 -343.68649 0 1271600 -343.68649 -343.68649 0.013433552 -0.020256294 0.00059488045 0.059962068 -343.68649 0 1271700 -343.68649 -343.68649 0.016891313 0.017228008 0.0078646764 0.025581256 -343.68649 0 1271800 -343.68649 -343.68649 1.4318288e-05 0.00012332175 0.00011201117 -0.00019237806 -343.68649 0 1271900 -343.68649 -343.68649 -2.7138764e-05 -2.7024452e-05 -2.6967742e-05 -2.7424098e-05 -343.68649 0 1272000 -343.68649 -343.68649 1.8630108e-08 1.7003953e-08 8.9503726e-08 -5.0617356e-08 -343.68649 0 1272041 -343.68649 -343.68649 -1.3157329e-08 -2.320091e-08 -1.7846935e-08 1.575857e-09 -343.68649 0 Loop time of 0.596948 on 1 procs for 987 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.68431207 -343.686486968 -343.686486968 Force two-norm initial, final = 0.807633 4.63456e-11 Force max component initial, final = 0.584037 2.87224e-11 Final line search alpha, max atom move = 1 2.87224e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43693 | 0.43693 | 0.43693 | 0.0 | 73.19 Neigh | 0.028365 | 0.028365 | 0.028365 | 0.0 | 4.75 Comm | 0.033313 | 0.033313 | 0.033313 | 0.0 | 5.58 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.05 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.17 Other | | 0.09707 | | | 16.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1272041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272041 -343.72675 -343.72675 5.4268771 232.03841 178.49877 -394.25655 -343.72675 0 1272100 -343.72835 -343.72835 -12.709952 -6.1975845 -13.521701 -18.41057 -343.72835 0 1272200 -343.72841 -343.72841 1.4605289 -3.5465872 3.0397354 4.8884386 -343.72841 0 1272300 -343.72841 -343.72841 0.47578555 0.81521828 0.79758256 -0.1854442 -343.72841 0 1272400 -343.72841 -343.72841 0.4051732 0.095015491 0.32612758 0.79437651 -343.72841 0 1272500 -343.72841 -343.72841 -0.0028769878 -0.010145382 0.0063684261 -0.0048540077 -343.72841 0 1272600 -343.72841 -343.72841 -0.00077895027 -0.0039564355 -0.0041825524 0.0058021371 -343.72841 0 1272700 -343.72841 -343.72841 0.0006352322 0.00096007221 0.00013682528 0.00080879912 -343.72841 0 1272800 -343.72841 -343.72841 3.8055273e-09 1.4283823e-07 -1.2422352e-07 -7.1981336e-09 -343.72841 0 1272891 -343.72841 -343.72841 -1.2416555e-08 -2.9136325e-08 -9.3699441e-09 1.2566032e-09 -343.72841 0 Loop time of 0.597522 on 1 procs for 850 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.726746416 -343.72840975 -343.72840975 Force two-norm initial, final = 0.622029 4.28571e-11 Force max component initial, final = 0.488309 3.60783e-11 Final line search alpha, max atom move = 1 3.60783e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.451 | 0.451 | 0.451 | 0.0 | 75.48 Neigh | 0.039119 | 0.039119 | 0.039119 | 0.0 | 6.55 Comm | 0.017024 | 0.017024 | 0.017024 | 0.0 | 2.85 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.04 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.13 Other | | 0.08936 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1272891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272891 -343.7598 -343.7598 -97.264619 -110.70172 194.71506 -375.8072 -343.7598 0 1272900 -343.7609 -343.7609 -9.8207969 1.4235179 -34.143425 3.2575167 -343.7609 0 1273000 -343.76136 -343.76136 3.483974 9.4354861 -8.6889505 9.7053865 -343.76136 0 1273100 -343.76139 -343.76139 -0.25374233 -0.13576274 -0.99247458 0.36701034 -343.76139 0 1273200 -343.76139 -343.76139 -0.16372782 0.13771535 -0.40982419 -0.21907463 -343.76139 0 1273300 -343.76139 -343.76139 0.04622133 0.059679916 -0.0127609 0.091744973 -343.76139 0 1273400 -343.76139 -343.76139 0.0007271332 0.00079825376 -0.0002113425 0.0015944884 -343.76139 0 1273500 -343.76139 -343.76139 0.00011707172 0.00017052403 -0.00013506909 0.00031576022 -343.76139 0 1273600 -343.76139 -343.76139 -8.9543582e-07 -1.1943409e-05 7.7317146e-06 1.5253874e-06 -343.76139 0 1273626 -343.76139 -343.76139 -6.257428e-08 1.8761517e-08 1.8236364e-09 -2.08308e-07 -343.76139 0 Loop time of 0.388767 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.759801459 -343.761393477 -343.761393477 Force two-norm initial, final = 0.555649 6.29017e-10 Force max component initial, final = 0.465448 2.58026e-10 Final line search alpha, max atom move = 1 2.58026e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29403 | 0.29403 | 0.29403 | 0.0 | 75.63 Neigh | 0.029697 | 0.029697 | 0.029697 | 0.0 | 7.64 Comm | 0.016273 | 0.016273 | 0.016273 | 0.0 | 4.19 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.06 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.19 Other | | 0.04779 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1273626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273626 -343.78839 -343.78839 -130.18519 -363.39328 198.65674 -225.81904 -343.78839 0 1273700 -343.78928 -343.78928 22.442915 39.339637 2.0679651 25.921143 -343.78928 0 1273800 -343.7893 -343.7893 -0.94071865 -1.661802 2.9783765 -4.1387305 -343.7893 0 1273900 -343.7893 -343.7893 1.5714598 1.9810531 1.2497756 1.4835507 -343.7893 0 1274000 -343.7893 -343.7893 -0.074419954 -0.11831816 -0.012507916 -0.092433783 -343.7893 0 1274100 -343.7893 -343.7893 -0.081197345 -0.10572525 -0.053619012 -0.084247777 -343.7893 0 1274200 -343.7893 -343.7893 -0.055751384 -0.10699122 -0.011621495 -0.048641442 -343.7893 0 1274300 -343.7893 -343.7893 -0.022330652 -0.035373937 -0.018004395 -0.013613624 -343.7893 0 1274400 -343.7893 -343.7893 0.0088153842 0.0075006879 -0.0010789912 0.020024456 -343.7893 0 1274500 -343.7893 -343.7893 -7.0451208e-07 -5.8421264e-05 -5.6727697e-05 0.00011303542 -343.7893 0 1274600 -343.7893 -343.7893 6.2879093e-07 1.4472542e-06 1.0861069e-06 -6.4698835e-07 -343.7893 0 1274700 -343.7893 -343.7893 -3.0869406e-07 -3.1698369e-07 -3.1469592e-07 -2.9440256e-07 -343.7893 0 1274703 -343.7893 -343.7893 1.2086073e-07 1.1264957e-07 1.3031066e-07 1.1962197e-07 -343.7893 0 Loop time of 0.711969 on 1 procs for 1077 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.788389172 -343.789303006 -343.789303006 Force two-norm initial, final = 0.590645 2.95381e-10 Force max component initial, final = 0.450012 1.61296e-10 Final line search alpha, max atom move = 1 1.61296e-10 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58999 | 0.58999 | 0.58999 | 0.0 | 82.87 Neigh | 0.026961 | 0.026961 | 0.026961 | 0.0 | 3.79 Comm | 0.023163 | 0.023163 | 0.023163 | 0.0 | 3.25 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.05 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.15 Other | | 0.07043 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1274703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274703 -343.79944 -343.79944 -60.634122 -471.89471 233.02481 56.967531 -343.79944 0 1274800 -343.8 -343.8 1.064374 1.0115812 1.0558061 1.1257347 -343.8 0 1274900 -343.8 -343.8 0.82701163 0.62375461 0.92478181 0.93249845 -343.8 0 1275000 -343.8 -343.8 -0.88672069 -0.31094696 -1.5964511 -0.752764 -343.8 0 1275100 -343.8 -343.8 0.00084032762 -0.04732934 -0.00076082785 0.050611151 -343.8 0 1275200 -343.8 -343.8 -0.00087288041 0.015013728 -0.0043466523 -0.013285717 -343.8 0 1275300 -343.8 -343.8 0.00016413433 0.00052124764 0.00083413628 -0.00086298095 -343.8 0 1275400 -343.8 -343.8 -4.2459968e-06 -2.1976765e-05 1.9091022e-05 -9.8522471e-06 -343.8 0 1275483 -343.8 -343.8 2.6206537e-09 -4.0313502e-09 5.4887653e-10 1.1344435e-08 -343.8 0 Loop time of 0.353566 on 1 procs for 780 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 = -343.799440244 -343.800001849 -343.800001849 Force two-norm initial, final = 0.658982 1.58914e-11 Force max component initial, final = 0.584295 1.40447e-11 Final line search alpha, max atom move = 1 1.40447e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27777 | 0.27777 | 0.27777 | 0.0 | 78.56 Neigh | 0.012593 | 0.012593 | 0.012593 | 0.0 | 3.56 Comm | 0.015154 | 0.015154 | 0.015154 | 0.0 | 4.29 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.07 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.20 Other | | 0.0471 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 1275483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275483 -343.78378 -343.78378 73.542766 -398.4351 286.03487 333.02853 -343.78378 0 1275500 -343.78519 -343.78519 16.174335 1.2308161 50.361527 -3.0693373 -343.78519 0 1275600 -343.78534 -343.78534 -3.2081706 -12.027753 3.8288376 -1.4255968 -343.78534 0 1275700 -343.78535 -343.78535 -0.17746383 -0.84199623 -1.5521228 1.8617275 -343.78535 0 1275800 -343.78535 -343.78535 0.061433448 0.065672972 0.20536456 -0.08673719 -343.78535 0 1275900 -343.78535 -343.78535 -0.062495648 -0.011598489 -0.21844621 0.042557751 -343.78535 0 1276000 -343.78535 -343.78535 -0.0086038149 -0.010870614 0.025159311 -0.040100141 -343.78535 0 1276100 -343.78535 -343.78535 -0.017072309 -0.008820739 -0.022318046 -0.020078142 -343.78535 0 1276153 -343.78535 -343.78535 0.010918796 0.013173715 0.0060208392 0.013561834 -343.78535 0 Loop time of 0.310233 on 1 procs for 670 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.783782199 -343.785349075 -343.785349075 Force two-norm initial, final = 0.746924 2.47244e-05 Force max component initial, final = 0.493315 1.67892e-05 Final line search alpha, max atom move = 1 1.67892e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23864 | 0.23864 | 0.23864 | 0.0 | 76.92 Neigh | 0.018662 | 0.018662 | 0.018662 | 0.0 | 6.02 Comm | 0.013471 | 0.013471 | 0.013471 | 0.0 | 4.34 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.07 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.19 Other | | 0.03864 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276153 -343.74481 -343.74481 241.92252 -171.85606 336.03847 561.58515 -343.74481 0 1276200 -343.74777 -343.74777 -105.4536 -114.46736 -105.24849 -96.644941 -343.74777 0 1276300 -343.7479 -343.7479 -4.8694987 -11.047843 3.0426459 -6.6032995 -343.7479 0 1276400 -343.74791 -343.74791 -0.22416799 -0.11684267 0.87253127 -1.4281926 -343.74791 0 1276500 -343.74791 -343.74791 0.053364767 0.46676164 0.069066029 -0.37573337 -343.74791 0 1276600 -343.74791 -343.74791 -0.16253088 -0.22081097 -0.23744828 -0.029333381 -343.74791 0 1276700 -343.74791 -343.74791 -0.054288102 -0.31105873 0.068587696 0.079606727 -343.74791 0 1276800 -343.74791 -343.74791 -0.010884153 -0.01104913 0.019129594 -0.040732922 -343.74791 0 1276821 -343.74791 -343.74791 0.039517276 0.054149698 0.042558155 0.021843976 -343.74791 0 Loop time of 0.34649 on 1 procs for 668 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.744814815 -343.747905943 -343.747905943 Force two-norm initial, final = 0.863049 0.000102096 Force max component initial, final = 0.695374 6.70949e-05 Final line search alpha, max atom move = 1 6.70949e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25067 | 0.25067 | 0.25067 | 0.0 | 72.35 Neigh | 0.04008 | 0.04008 | 0.04008 | 0.0 | 11.57 Comm | 0.014217 | 0.014217 | 0.014217 | 0.0 | 4.10 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.05 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.17 Other | | 0.04077 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1276821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276821 -343.69018 -343.69018 299.44177 -43.16744 288.38975 653.10301 -343.69018 0 1276900 -343.69381 -343.69381 -3.9286541 -2.6459935 -2.7276933 -6.4122756 -343.69381 0 1277000 -343.69386 -343.69386 -0.86991899 -0.785525 -0.72132186 -1.1029101 -343.69386 0 1277100 -343.69386 -343.69386 0.14621095 0.26505794 0.20277978 -0.029204884 -343.69386 0 1277200 -343.69386 -343.69386 -0.0035896287 -0.010107161 -0.0095170573 0.008855332 -343.69386 0 1277266 -343.69386 -343.69386 -0.0043394494 -0.0048302067 -0.0037028284 -0.0044853131 -343.69386 0 Loop time of 0.205495 on 1 procs for 445 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 = -343.69017718 -343.693861875 -343.693861875 Force two-norm initial, final = 0.915368 9.40655e-06 Force max component initial, final = 0.808887 5.98571e-06 Final line search alpha, max atom move = 1 5.98571e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15225 | 0.15225 | 0.15225 | 0.0 | 74.09 Neigh | 0.019289 | 0.019289 | 0.019289 | 0.0 | 9.39 Comm | 0.0090864 | 0.0090864 | 0.0090864 | 0.0 | 4.42 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.05 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.18 Other | | 0.02439 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 81 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277266 -343.62609 -343.62609 183.41957 -122.31274 107.34462 565.22684 -343.62609 0 1277300 -343.62864 -343.62864 -17.641038 9.7207513 -48.096433 -14.547433 -343.62864 0 1277400 -343.62882 -343.62882 0.080652795 0.73612527 -0.047011896 -0.44715499 -343.62882 0 1277500 -343.62884 -343.62884 1.0514009 3.0124265 2.9925493 -2.8507732 -343.62884 0 1277600 -343.62884 -343.62884 0.10917283 0.06899933 0.11445963 0.14405954 -343.62884 0 1277700 -343.62884 -343.62884 0.010820866 0.14587588 0.11440852 -0.2278218 -343.62884 0 1277800 -343.62884 -343.62884 -0.0034307396 -0.0011680738 -0.0051014893 -0.0040226557 -343.62884 0 1277900 -343.62884 -343.62884 -1.8817928e-05 -1.5262185e-07 4.4006779e-05 -0.00010030794 -343.62884 0 1277959 -343.62884 -343.62884 8.7571927e-05 5.9389693e-05 7.7184298e-05 0.00012614179 -343.62884 0 Loop time of 0.329183 on 1 procs for 693 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 = -343.626092989 -343.628837196 -343.628837196 Force two-norm initial, final = 0.75527 1.99514e-07 Force max component initial, final = 0.700249 1.56255e-07 Final line search alpha, max atom move = 1 1.56255e-07 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24657 | 0.24657 | 0.24657 | 0.0 | 74.90 Neigh | 0.025434 | 0.025434 | 0.025434 | 0.0 | 7.73 Comm | 0.014891 | 0.014891 | 0.014891 | 0.0 | 4.52 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.08 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.21 Other | | 0.04135 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277959 -343.55761 -343.55761 -28.643206 -333.27844 -114.61724 361.96606 -343.55761 0 1278000 -343.55878 -343.55878 -4.4984151 -3.5371774 -2.493844 -7.4642241 -343.55878 0 1278100 -343.55884 -343.55884 -0.21560999 2.2532642 1.9823921 -4.8824862 -343.55884 0 1278200 -343.55884 -343.55884 2.5832006 1.7802725 3.1287843 2.840545 -343.55884 0 1278300 -343.55885 -343.55885 0.1730537 0.23474254 0.062308874 0.22210969 -343.55885 0 1278400 -343.55885 -343.55885 -0.036597345 -0.040935994 -0.10578047 0.03692443 -343.55885 0 1278500 -343.55885 -343.55885 -0.049513709 -0.020800956 -0.053906678 -0.073833492 -343.55885 0 1278600 -343.55885 -343.55885 -0.012509612 0.0027775885 -0.041191502 0.00088507803 -343.55885 0 1278700 -343.55885 -343.55885 0.00047585356 0.00067058858 0.00037502221 0.0003819499 -343.55885 0 1278783 -343.55885 -343.55885 -4.6307787e-08 1.7935874e-06 1.2330643e-06 -3.1655751e-06 -343.55885 0 Loop time of 0.47631 on 1 procs for 824 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.557610307 -343.558845617 -343.558845617 Force two-norm initial, final = 0.63929 7.98604e-09 Force max component initial, final = 0.448512 3.92126e-09 Final line search alpha, max atom move = 1 3.92126e-09 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36934 | 0.36934 | 0.36934 | 0.0 | 77.54 Neigh | 0.021731 | 0.021731 | 0.021731 | 0.0 | 4.56 Comm | 0.02424 | 0.02424 | 0.02424 | 0.0 | 5.09 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.04 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.15 Other | | 0.06008 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1278783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278783 -343.49049 -343.49049 -144.52028 -433.50352 -225.61881 225.56148 -343.49049 0 1278800 -343.49094 -343.49094 -22.642613 -17.459305 -20.251859 -30.216675 -343.49094 0 1278900 -343.49099 -343.49099 2.189136 -1.0082196 6.6950559 0.8805718 -343.49099 0 1279000 -343.491 -343.491 0.40956792 0.52122317 0.21574564 0.49173496 -343.491 0 1279100 -343.491 -343.491 -0.27473805 -0.29261048 0.048141695 -0.57974537 -343.491 0 1279200 -343.491 -343.491 0.08985428 0.092908573 0.076796996 0.09985727 -343.491 0 1279300 -343.491 -343.491 3.2179134e-05 -2.0675426e-05 6.9257483e-05 4.7955345e-05 -343.491 0 1279400 -343.491 -343.491 2.1282313e-05 2.2403709e-05 1.9981664e-05 2.1461567e-05 -343.491 0 1279411 -343.491 -343.491 -0.00022364651 -0.0003419344 -8.5012868e-05 -0.00024399226 -343.491 0 Loop time of 0.291678 on 1 procs for 628 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 = -343.49049255 -343.490996692 -343.490996692 Force two-norm initial, final = 0.671285 5.31328e-07 Force max component initial, final = 0.537142 4.23754e-07 Final line search alpha, max atom move = 1 4.23754e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22863 | 0.22863 | 0.22863 | 0.0 | 78.39 Neigh | 0.018202 | 0.018202 | 0.018202 | 0.0 | 6.24 Comm | 0.01137 | 0.01137 | 0.01137 | 0.0 | 3.90 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.07 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.17 Other | | 0.03278 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1279411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279411 -343.43071 -343.43071 -142.57837 -392.82331 -214.25391 179.34211 -343.43071 0 1279500 -343.43103 -343.43103 0.23968564 -0.52052534 0.46744659 0.77213568 -343.43103 0 1279600 -343.43104 -343.43104 -0.27678186 -0.48773604 -0.16706087 -0.17554866 -343.43104 0 1279700 -343.43104 -343.43104 -0.19381719 -0.20876473 -0.3273515 -0.045335337 -343.43104 0 1279800 -343.43104 -343.43104 -0.065734694 -0.039693241 -0.033580754 -0.12393009 -343.43104 0 1279900 -343.43104 -343.43104 0.00050053645 0.013675204 0.0057298507 -0.017903446 -343.43104 0 1280000 -343.43104 -343.43104 0.004195767 0.002799619 0.006679287 0.0031083951 -343.43104 0 1280100 -343.43104 -343.43104 0.00021939469 0.00013693532 0.00025977056 0.00026147817 -343.43104 0 1280200 -343.43104 -343.43104 -5.8654059e-06 -4.895383e-05 -5.1056194e-07 3.1868174e-05 -343.43104 0 1280300 -343.43104 -343.43104 1.5933873e-07 1.5749301e-07 1.5367068e-07 1.6685249e-07 -343.43104 0 1280354 -343.43104 -343.43104 -5.1882612e-09 -5.7631849e-09 -4.9295069e-09 -4.8720916e-09 -343.43104 0 Loop time of 0.405059 on 1 procs for 943 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.430711425 -343.431036576 -343.431036576 Force two-norm initial, final = 0.600236 1.32273e-11 Force max component initial, final = 0.486674 7.14104e-12 Final line search alpha, max atom move = 1 7.14104e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32782 | 0.32782 | 0.32782 | 0.0 | 80.93 Neigh | 0.010311 | 0.010311 | 0.010311 | 0.0 | 2.55 Comm | 0.01563 | 0.01563 | 0.01563 | 0.0 | 3.86 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.07 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.19 Other | | 0.05026 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1280354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280354 -343.38294 -343.38294 -101.74147 -292.45476 -167.27504 154.50538 -343.38294 0 1280400 -343.38316 -343.38316 -7.1765054 7.0974196 -14.243436 -14.3835 -343.38316 0 1280500 -343.38317 -343.38317 -0.65748851 -2.0025949 0.28365112 -0.25352175 -343.38317 0 1280600 -343.38317 -343.38317 -0.12790696 -0.12487253 -0.35875933 0.099910987 -343.38317 0 1280700 -343.38317 -343.38317 -0.01419083 0.0052498634 -0.038348224 -0.0094741302 -343.38317 0 1280800 -343.38317 -343.38317 -0.0061121817 -0.010744091 0.0014348246 -0.0090272789 -343.38317 0 1280900 -343.38317 -343.38317 -0.0023032764 -0.00023187031 -0.0023655077 -0.0043124512 -343.38317 0 1281000 -343.38317 -343.38317 -0.00024351093 0.0010546177 -0.00096801661 -0.00081713391 -343.38317 0 1281018 -343.38317 -343.38317 -0.00015243029 0.00070011098 0.0001682757 -0.0013256775 -343.38317 0 Loop time of 0.291898 on 1 procs for 664 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.38294083 -343.383167832 -343.383167832 Force two-norm initial, final = 0.462061 1.89235e-06 Force max component initial, final = 0.36228 1.64177e-06 Final line search alpha, max atom move = 1 1.64177e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23612 | 0.23612 | 0.23612 | 0.0 | 80.89 Neigh | 0.0099602 | 0.0099602 | 0.0099602 | 0.0 | 3.41 Comm | 0.011103 | 0.011103 | 0.011103 | 0.0 | 3.80 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.07 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.18 Other | | 0.03399 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1281018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281018 -343.35162 -343.35162 -53.890146 -171.09873 -110.24934 119.67763 -343.35162 0 1281100 -343.35175 -343.35175 -1.2857703 -0.32384622 -0.58306176 -2.9504029 -343.35175 0 1281200 -343.35176 -343.35176 -0.070912153 0.068237169 0.20189246 -0.48286609 -343.35176 0 1281300 -343.35176 -343.35176 0.21619576 -0.08165458 0.35258936 0.3776525 -343.35176 0 1281400 -343.35176 -343.35176 -0.060629925 -0.057775922 -0.41053651 0.28642265 -343.35176 0 1281500 -343.35176 -343.35176 -0.00044912974 -0.0056826107 0.003924958 0.00041026355 -343.35176 0 1281600 -343.35176 -343.35176 0.00078298705 0.00068138439 0.00080761937 0.00085995739 -343.35176 0 1281700 -343.35176 -343.35176 3.4490908e-08 4.6453932e-07 8.5827283e-08 -4.4689387e-07 -343.35176 0 1281714 -343.35176 -343.35176 1.7095785e-08 -5.3169741e-08 1.6503351e-07 -6.0576417e-08 -343.35176 0 Loop time of 0.345759 on 1 procs for 696 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.351623549 -343.35175527 -343.35175527 Force two-norm initial, final = 0.295331 8.95019e-10 Force max component initial, final = 0.211932 2.90116e-10 Final line search alpha, max atom move = 1 2.90116e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26543 | 0.26543 | 0.26543 | 0.0 | 76.77 Neigh | 0.011349 | 0.011349 | 0.011349 | 0.0 | 3.28 Comm | 0.021607 | 0.021607 | 0.021607 | 0.0 | 6.25 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.05 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.20 Other | | 0.04652 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1281714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281714 -343.34008 -343.34008 -15.393144 -56.027518 -42.067471 51.915557 -343.34008 0 1281800 -343.34013 -343.34013 1.8473313 1.7549459 1.5416812 2.2453667 -343.34013 0 1281900 -343.34013 -343.34013 -0.57685138 -0.66540967 -0.83231728 -0.23282719 -343.34013 0 1282000 -343.34013 -343.34013 -0.27371357 -0.14150767 -0.52337808 -0.15625497 -343.34013 0 1282100 -343.34013 -343.34013 -0.19558297 -0.24939351 -0.19371556 -0.14363983 -343.34013 0 1282200 -343.34013 -343.34013 0.18324768 0.26102952 0.066162933 0.22255059 -343.34013 0 1282275 -343.34013 -343.34013 -0.00072960601 -0.0036453102 -0.0006892061 0.0021456983 -343.34013 0 Loop time of 0.417763 on 1 procs for 561 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.340084198 -343.340128598 -343.340128598 Force two-norm initial, final = 0.110797 6.16825e-06 Force max component initial, final = 0.0693956 4.51516e-06 Final line search alpha, max atom move = 1 4.51516e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33869 | 0.33869 | 0.33869 | 0.0 | 81.07 Neigh | 0.006495 | 0.006495 | 0.006495 | 0.0 | 1.55 Comm | 0.023827 | 0.023827 | 0.023827 | 0.0 | 5.70 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.15 Other | | 0.04799 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282275 -343.34944 -343.34944 12.889693 43.763429 33.453452 -38.547802 -343.34944 0 1282300 -343.34948 -343.34948 -0.94902957 -0.76752784 -1.4711447 -0.60841617 -343.34948 0 1282400 -343.34948 -343.34948 -0.52165435 -1.7455002 0.43900465 -0.25846749 -343.34948 0 1282500 -343.34948 -343.34948 -0.16938613 -0.33173057 0.018319614 -0.19474743 -343.34948 0 1282600 -343.34948 -343.34948 -0.22841288 -0.35134824 -0.074618824 -0.25927158 -343.34948 0 1282700 -343.34948 -343.34948 0.00093242692 0.12243427 -0.077527719 -0.042109268 -343.34948 0 1282800 -343.34948 -343.34948 -0.025983191 -0.10185063 0.12737142 -0.10347036 -343.34948 0 1282900 -343.34948 -343.34948 -0.00028556339 0.0067370656 -0.0076797352 8.5979488e-05 -343.34948 0 1283000 -343.34948 -343.34948 5.1900616e-05 -6.2703302e-06 0.00039839058 -0.0002364184 -343.34948 0 1283100 -343.34948 -343.34948 7.6501804e-07 1.0781316e-05 2.352609e-06 -1.0838871e-05 -343.34948 0 1283125 -343.34948 -343.34948 1.1763145e-06 -6.5097256e-06 6.8020333e-06 3.2366359e-06 -343.34948 0 Loop time of 0.654186 on 1 procs for 850 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.349443823 -343.349477739 -343.349477739 Force two-norm initial, final = 0.086149 1.34185e-08 Force max component initial, final = 0.0542047 8.42481e-09 Final line search alpha, max atom move = 1 8.42481e-09 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55815 | 0.55815 | 0.55815 | 0.0 | 85.32 Neigh | 0.010691 | 0.010691 | 0.010691 | 0.0 | 1.63 Comm | 0.016287 | 0.016287 | 0.016287 | 0.0 | 2.49 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.04 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.13 Other | | 0.06791 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1283125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283125 -343.37871 -343.37871 51.474889 155.77197 103.04891 -104.39622 -343.37871 0 1283200 -343.37882 -343.37882 -1.1357892 -0.4050875 0.81406617 -3.8163463 -343.37882 0 1283300 -343.37882 -343.37882 0.17778602 0.39061437 0.40885118 -0.26610748 -343.37882 0 1283400 -343.37882 -343.37882 -0.26516754 -0.65871257 -0.30019097 0.16340091 -343.37882 0 1283500 -343.37882 -343.37882 -0.011266928 0.46151941 -0.87827032 0.38295013 -343.37882 0 1283600 -343.37882 -343.37882 0.0011236412 0.0013709084 0.0013927647 0.00060725039 -343.37882 0 1283700 -343.37882 -343.37882 1.9926932e-05 0.00015256694 2.0339476e-05 -0.00011312562 -343.37882 0 1283800 -343.37882 -343.37882 -8.9538825e-08 5.7632684e-08 -1.6384135e-06 1.3121643e-06 -343.37882 0 1283900 -343.37882 -343.37882 1.2015724e-08 -2.261725e-08 1.2453282e-08 4.621114e-08 -343.37882 0 1284000 -343.37882 -343.37882 6.3762521e-10 1.2377243e-09 -4.9206724e-10 1.1672186e-09 -343.37882 0 1284001 -343.37882 -343.37882 -1.4758683e-09 -2.151843e-09 -1.4786554e-09 -7.9710657e-10 -343.37882 0 Loop time of 0.442752 on 1 procs for 876 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 = -343.378713273 -343.378822047 -343.378822047 Force two-norm initial, final = 0.267727 3.85718e-12 Force max component initial, final = 0.192939 2.66514e-12 Final line search alpha, max atom move = 1 2.66514e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35626 | 0.35626 | 0.35626 | 0.0 | 80.46 Neigh | 0.011913 | 0.011913 | 0.011913 | 0.0 | 2.69 Comm | 0.017476 | 0.017476 | 0.017476 | 0.0 | 3.95 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.05 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.19 Other | | 0.05603 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1284001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284001 -343.42483 -343.42483 100.41766 275.27848 160.76846 -134.79395 -343.42483 0 1284100 -343.42502 -343.42502 3.7789088 2.2833583 7.0267931 2.026575 -343.42502 0 1284200 -343.42502 -343.42502 0.93576925 1.2634822 0.65873749 0.88508809 -343.42502 0 1284300 -343.42502 -343.42502 -0.07178859 -0.001871205 -0.048327789 -0.16516678 -343.42502 0 1284400 -343.42502 -343.42502 -0.00013981248 0.0012692038 -0.00024691175 -0.0014417295 -343.42502 0 1284500 -343.42502 -343.42502 0.0025676405 0.0057801951 0.0021450911 -0.00022236466 -343.42502 0 1284600 -343.42502 -343.42502 0.00030706964 0.00033421408 0.00025119015 0.00033580467 -343.42502 0 1284700 -343.42502 -343.42502 6.1228776e-05 0.00012518364 0.00027187908 -0.00021337639 -343.42502 0 1284758 -343.42502 -343.42502 -8.2216613e-09 -1.3566743e-06 1.5936737e-06 -2.6166439e-07 -343.42502 0 Loop time of 0.364253 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.42483102 -343.425023125 -343.425023125 Force two-norm initial, final = 0.431437 4.1507e-09 Force max component initial, final = 0.340973 1.97404e-09 Final line search alpha, max atom move = 1 1.97404e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28931 | 0.28931 | 0.28931 | 0.0 | 79.43 Neigh | 0.0128 | 0.0128 | 0.0128 | 0.0 | 3.51 Comm | 0.014138 | 0.014138 | 0.014138 | 0.0 | 3.88 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.04 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.18 Other | | 0.0472 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1284758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284758 -343.48342 -343.48342 145.91347 378.38595 208.80532 -149.45087 -343.48342 0 1284800 -343.48368 -343.48368 -20.027852 -23.158695 -18.938395 -17.986465 -343.48368 0 1284900 -343.48369 -343.48369 -0.029709507 -0.76903679 0.46403327 0.215875 -343.48369 0 1285000 -343.48369 -343.48369 -0.17660576 -0.22289939 -0.13031985 -0.17659802 -343.48369 0 1285100 -343.48369 -343.48369 -0.0030059945 -0.011463063 -0.0033034531 0.0057485331 -343.48369 0 1285200 -343.48369 -343.48369 -0.0013533947 -0.0020500377 -0.00067779037 -0.0013323562 -343.48369 0 1285300 -343.48369 -343.48369 -1.498034e-05 -2.9301013e-05 -0.00012740607 0.00011176606 -343.48369 0 1285374 -343.48369 -343.48369 -1.3588677e-06 -1.0240455e-05 -1.4211356e-06 7.5849871e-06 -343.48369 0 Loop time of 0.298731 on 1 procs for 616 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 = -343.483422777 -343.483689093 -343.483689093 Force two-norm initial, final = 0.569088 1.99938e-08 Force max component initial, final = 0.468728 1.26839e-08 Final line search alpha, max atom move = 1 1.26839e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24194 | 0.24194 | 0.24194 | 0.0 | 80.99 Neigh | 0.0068393 | 0.0068393 | 0.0068393 | 0.0 | 2.29 Comm | 0.011939 | 0.011939 | 0.011939 | 0.0 | 4.00 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.06 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.22 Other | | 0.03719 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1285374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285374 -343.55022 -343.55022 156.16752 424.89457 227.19933 -183.59132 -343.55022 0 1285400 -343.5506 -343.5506 -2.4672291 -3.7550912 -3.339178 -0.30741803 -343.5506 0 1285500 -343.55062 -343.55062 0.69823108 -0.34508276 -0.079812887 2.5195889 -343.55062 0 1285600 -343.55062 -343.55062 0.43580842 0.26729701 0.6424811 0.39764714 -343.55062 0 1285700 -343.55062 -343.55062 0.015876048 0.0085647901 -0.012808392 0.051871747 -343.55062 0 1285800 -343.55062 -343.55062 -0.0026536655 0.046138517 -0.098108678 0.044009165 -343.55062 0 1285876 -343.55062 -343.55062 -0.00045338861 0.0010517308 -0.0032422489 0.00083035232 -343.55062 0 Loop time of 0.246606 on 1 procs for 502 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 = -343.550224474 -343.550616438 -343.550616438 Force two-norm initial, final = 0.642293 4.47524e-06 Force max component initial, final = 0.52641 4.01716e-06 Final line search alpha, max atom move = 1 4.01716e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19374 | 0.19374 | 0.19374 | 0.0 | 78.56 Neigh | 0.0084391 | 0.0084391 | 0.0084391 | 0.0 | 3.42 Comm | 0.010322 | 0.010322 | 0.010322 | 0.0 | 4.19 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.07 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.21 Other | | 0.03341 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1285876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285876 -343.61916 -343.61916 52.091708 325.22468 132.79588 -301.74544 -343.61916 0 1285900 -343.62005 -343.62005 -18.680913 -44.873184 -19.793652 8.6240969 -343.62005 0 1286000 -343.6201 -343.6201 0.40103606 2.1306142 -2.233047 1.305541 -343.6201 0 1286100 -343.6201 -343.6201 0.5975813 1.1596459 0.59320665 0.039891373 -343.6201 0 1286200 -343.6201 -343.6201 0.20216707 0.10933337 0.62063374 -0.12346591 -343.6201 0 1286300 -343.6201 -343.6201 -0.0095387636 -0.0046819898 -0.025629142 0.0016948409 -343.6201 0 1286400 -343.6201 -343.6201 -2.8731864e-07 -4.1471361e-07 -5.130987e-07 6.5856402e-08 -343.6201 0 1286500 -343.6201 -343.6201 -2.5744128e-07 -4.7517758e-07 -4.9664568e-07 1.9949944e-07 -343.6201 0 1286600 -343.6201 -343.6201 5.4510293e-10 -9.8131826e-10 1.1323053e-09 1.4843217e-09 -343.6201 0 1286611 -343.6201 -343.6201 -2.0698945e-09 -2.386007e-09 -2.5481097e-09 -1.2755668e-09 -343.6201 0 Loop time of 0.375397 on 1 procs for 735 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 = -343.619164474 -343.620104795 -343.620104795 Force two-norm initial, final = 0.584665 5.65132e-12 Force max component initial, final = 0.402985 3.15744e-12 Final line search alpha, max atom move = 1 3.15744e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27958 | 0.27958 | 0.27958 | 0.0 | 74.48 Neigh | 0.027878 | 0.027878 | 0.027878 | 0.0 | 7.43 Comm | 0.017586 | 0.017586 | 0.017586 | 0.0 | 4.68 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.06 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.22 Other | | 0.04932 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 95 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286611 -343.6827 -343.6827 -147.27001 110.18339 -70.94395 -481.04948 -343.6827 0 1286700 -343.68481 -343.68481 0.70484459 1.4384525 1.2063951 -0.53031385 -343.68481 0 1286800 -343.68482 -343.68482 -0.9841572 -1.719405 -1.3008744 0.067807816 -343.68482 0 1286900 -343.68482 -343.68482 0.0094269655 0.068643384 -0.049084756 0.008722268 -343.68482 0 1287000 -343.68482 -343.68482 -0.049945439 -0.047772806 -0.056547354 -0.045516159 -343.68482 0 1287100 -343.68482 -343.68482 3.2064334e-05 -0.00012359844 0.00025598062 -3.6189173e-05 -343.68482 0 1287180 -343.68482 -343.68482 -0.00037492345 -0.00039148345 -0.0004406209 -0.00029266601 -343.68482 0 Loop time of 0.299217 on 1 procs for 569 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 = -343.682702744 -343.684824989 -343.684824989 Force two-norm initial, final = 0.640943 8.30054e-07 Force max component initial, final = 0.5961 5.45978e-07 Final line search alpha, max atom move = 1 5.45978e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22665 | 0.22665 | 0.22665 | 0.0 | 75.75 Neigh | 0.017877 | 0.017877 | 0.017877 | 0.0 | 5.97 Comm | 0.013097 | 0.013097 | 0.013097 | 0.0 | 4.38 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.09 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.23 Other | | 0.04065 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1287180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287180 -343.73559 -343.73559 -267.2073 21.57188 -250.05088 -573.1429 -343.73559 0 1287200 -343.73814 -343.73814 6.1441111 -37.884259 -49.245114 105.56171 -343.73814 0 1287300 -343.73856 -343.73856 -1.3915414 9.1142635 -7.8274498 -5.461438 -343.73856 0 1287400 -343.73857 -343.73857 0.012377941 0.0064764036 -0.0072876521 0.03794507 -343.73857 0 1287500 -343.73857 -343.73857 -0.31495422 -0.155653 -0.016097208 -0.77311243 -343.73857 0 1287577 -343.73857 -343.73857 0.0043526271 0.0052191772 0.0048114153 0.0030272888 -343.73857 0 Loop time of 0.233295 on 1 procs for 397 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 = -343.735587371 -343.738571998 -343.738571998 Force two-norm initial, final = 0.80016 1.13513e-05 Force max component initial, final = 0.710127 6.46345e-06 Final line search alpha, max atom move = 1 6.46345e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16486 | 0.16486 | 0.16486 | 0.0 | 70.67 Neigh | 0.028405 | 0.028405 | 0.028405 | 0.0 | 12.18 Comm | 0.01058 | 0.01058 | 0.01058 | 0.0 | 4.53 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.04 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.20 Other | | 0.02889 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1287577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287577 -343.77374 -343.77374 -229.13458 144.74068 -316.75529 -515.38914 -343.77374 0 1287600 -343.77617 -343.77617 -3.6670791 21.819543 -0.45374533 -32.367035 -343.77617 0 1287700 -343.77634 -343.77634 -18.861315 -19.52931 -19.636869 -17.417766 -343.77634 0 1287800 -343.77635 -343.77635 -2.4251226 -7.015889 0.71084513 -0.97032389 -343.77635 0 1287900 -343.77635 -343.77635 -0.12495927 -0.12915897 -0.18115851 -0.064560329 -343.77635 0 1288000 -343.77635 -343.77635 -0.074940613 -0.053983751 -0.060154431 -0.11068366 -343.77635 0 1288100 -343.77635 -343.77635 0.00058426164 0.00065899725 0.00070616785 0.00038761981 -343.77635 0 1288165 -343.77635 -343.77635 -3.851874e-08 -5.5940653e-06 6.3567282e-06 -8.7821909e-07 -343.77635 0 Loop time of 0.288009 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 = -343.773739224 -343.776352101 -343.776352101 Force two-norm initial, final = 0.790913 1.08445e-08 Force max component initial, final = 0.638409 7.87527e-09 Final line search alpha, max atom move = 1 7.87527e-09 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2198 | 0.2198 | 0.2198 | 0.0 | 76.32 Neigh | 0.020937 | 0.020937 | 0.020937 | 0.0 | 7.27 Comm | 0.011981 | 0.011981 | 0.011981 | 0.0 | 4.16 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.05 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.19 Other | | 0.0346 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1288165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288165 -343.79136 -343.79136 -89.022162 375.7357 -293.92151 -348.88068 -343.79136 0 1288200 -343.79275 -343.79275 -64.320574 -85.077201 -34.514546 -73.369974 -343.79275 0 1288300 -343.79282 -343.79282 -2.2073838 5.2806742 2.4955621 -14.398388 -343.79282 0 1288400 -343.79282 -343.79282 1.1587405 0.21145955 3.9640715 -0.69930966 -343.79282 0 1288500 -343.79283 -343.79283 1.1582313 0.74249129 2.1777033 0.5544994 -343.79283 0 1288600 -343.79283 -343.79283 -0.050200775 -0.13018066 -0.055581837 0.035160174 -343.79283 0 1288700 -343.79283 -343.79283 -0.0043028438 -0.003011061 -0.0032689033 -0.006628567 -343.79283 0 1288800 -343.79283 -343.79283 -0.0020979192 -0.0025080315 -0.0012678393 -0.0025178868 -343.79283 0 1288900 -343.79283 -343.79283 1.0207826e-05 -0.00031047719 0.00091971302 -0.00057861236 -343.79283 0 1289000 -343.79283 -343.79283 -2.1164951e-06 -1.1964712e-06 -6.6450809e-07 -4.4885062e-06 -343.79283 0 1289100 -343.79283 -343.79283 -3.2549666e-09 7.0706331e-09 -1.667481e-08 -1.6072244e-10 -343.79283 0 1289200 -343.79283 -343.79283 5.5326789e-10 -3.0526778e-09 1.5862557e-09 3.1262257e-09 -343.79283 0 1289228 -343.79283 -343.79283 -2.9386784e-09 1.727776e-09 -7.5672913e-09 -2.97652e-09 -343.79283 0 Loop time of 0.502589 on 1 procs for 1063 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 = -343.791358425 -343.792826699 -343.792826699 Force two-norm initial, final = 0.742131 1.03575e-11 Force max component initial, final = 0.465315 9.37467e-12 Final line search alpha, max atom move = 1 9.37467e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39394 | 0.39394 | 0.39394 | 0.0 | 78.38 Neigh | 0.021769 | 0.021769 | 0.021769 | 0.0 | 4.33 Comm | 0.021091 | 0.021091 | 0.021091 | 0.0 | 4.20 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.05 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.19 Other | | 0.06456 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1289228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289228 -343.78458 -343.78458 31.757826 476.92466 -242.60206 -139.04912 -343.78458 0 1289300 -343.78512 -343.78512 0.28090974 -0.70613365 1.2292905 0.31957241 -343.78512 0 1289400 -343.78513 -343.78513 -0.93231951 -9.9986189 0.94347853 6.2581818 -343.78513 0 1289500 -343.78513 -343.78513 0.087894917 -0.019475773 -0.04688488 0.3300454 -343.78513 0 1289600 -343.78513 -343.78513 -0.27825961 -0.1839964 -0.27131068 -0.37947175 -343.78513 0 1289700 -343.78513 -343.78513 -0.0042633981 -0.0064107783 -0.016886991 0.010507575 -343.78513 0 1289800 -343.78513 -343.78513 -0.00028742711 -0.00025470766 -0.0003147142 -0.00029285946 -343.78513 0 1289900 -343.78513 -343.78513 -7.697194e-06 1.824828e-05 2.8233644e-06 -4.4163227e-05 -343.78513 0 1290000 -343.78513 -343.78513 1.5603347e-07 1.1603892e-07 8.3757886e-08 2.6830359e-07 -343.78513 0 1290100 -343.78513 -343.78513 3.8321275e-09 3.2258112e-09 -4.8176253e-09 1.3088196e-08 -343.78513 0 1290200 -343.78513 -343.78513 -3.5360782e-09 -2.3148014e-09 -9.321591e-10 -7.3612742e-09 -343.78513 0 1290241 -343.78513 -343.78513 -2.9150581e-09 -1.6943658e-09 -3.0563773e-09 -3.9944312e-09 -343.78513 0 Loop time of 0.487703 on 1 procs for 1013 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.784580892 -343.785129216 -343.785129216 Force two-norm initial, final = 0.687128 6.97757e-12 Force max component initial, final = 0.590572 4.94707e-12 Final line search alpha, max atom move = 1 4.94707e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39531 | 0.39531 | 0.39531 | 0.0 | 81.06 Neigh | 0.011081 | 0.011081 | 0.011081 | 0.0 | 2.27 Comm | 0.01875 | 0.01875 | 0.01875 | 0.0 | 3.84 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.06 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.20 Other | | 0.06133 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1290241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290241 -343.75945 -343.75945 98.857515 379.85599 -200.78483 117.50139 -343.75945 0 1290300 -343.76009 -343.76009 -6.5022897 21.339413 -36.795075 -4.0512075 -343.76009 0 1290400 -343.7601 -343.7601 2.5386525 0.62990736 7.3339698 -0.34791962 -343.7601 0 1290500 -343.76011 -343.76011 2.9048571 1.2682111 4.3465126 3.0998475 -343.76011 0 1290600 -343.76011 -343.76011 0.0097290173 0.029064495 0.094675714 -0.094553157 -343.76011 0 1290700 -343.76011 -343.76011 0.00033276952 0.0096591808 -0.0064785358 -0.0021823365 -343.76011 0 1290800 -343.76011 -343.76011 0.00012703814 0.00078499896 -0.00054852534 0.0001446408 -343.76011 0 1290900 -343.76011 -343.76011 -5.0995597e-06 -3.9814827e-06 -3.6893646e-06 -7.6278317e-06 -343.76011 0 1291000 -343.76011 -343.76011 2.3343632e-08 1.8350666e-08 2.0414079e-08 3.1266151e-08 -343.76011 0 1291016 -343.76011 -343.76011 1.0742068e-08 1.5617361e-08 4.5466813e-09 1.206216e-08 -343.76011 0 Loop time of 0.399213 on 1 procs for 775 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.759452539 -343.760107763 -343.760107763 Force two-norm initial, final = 0.557366 3.16704e-11 Force max component initial, final = 0.470384 1.93332e-11 Final line search alpha, max atom move = 1 1.93332e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31333 | 0.31333 | 0.31333 | 0.0 | 78.49 Neigh | 0.015411 | 0.015411 | 0.015411 | 0.0 | 3.86 Comm | 0.016446 | 0.016446 | 0.016446 | 0.0 | 4.12 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.06 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.23 Other | | 0.05288 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1291016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291016 -343.72829 -343.72829 103.11583 173.32644 -185.81289 321.83393 -343.72829 0 1291100 -343.72959 -343.72959 13.329777 22.480041 7.9514873 9.5578035 -343.72959 0 1291200 -343.72961 -343.72961 1.2164763 -0.53823969 2.8493822 1.3382864 -343.72961 0 1291300 -343.72961 -343.72961 0.062453674 0.072972608 0.079252819 0.035135596 -343.72961 0 1291400 -343.72961 -343.72961 0.00027778009 0.002596798 -9.4265324e-05 -0.0016691924 -343.72961 0 1291428 -343.72961 -343.72961 0.00018839325 -0.0039306622 -0.0010204492 0.0055162912 -343.72961 0 Loop time of 0.209361 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 = -343.728285954 -343.729609498 -343.729609498 Force two-norm initial, final = 0.524634 8.87317e-06 Force max component initial, final = 0.398577 6.83129e-06 Final line search alpha, max atom move = 1 6.83129e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1575 | 0.1575 | 0.1575 | 0.0 | 75.23 Neigh | 0.016609 | 0.016609 | 0.016609 | 0.0 | 7.93 Comm | 0.0090067 | 0.0090067 | 0.0090067 | 0.0 | 4.30 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.06 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.17 Other | | 0.02578 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1291428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291428 -343.68932 -343.68932 17.400897 -150.61215 -176.40064 379.21548 -343.68932 0 1291500 -343.6908 -343.6908 -58.249008 -55.400231 -37.270687 -82.076105 -343.6908 0 1291600 -343.69082 -343.69082 3.4358572 7.4162976 0.57008332 2.3211906 -343.69082 0 1291700 -343.69083 -343.69083 0.18844412 0.90496508 0.094886443 -0.43451917 -343.69083 0 1291800 -343.69083 -343.69083 -0.0059460375 -0.03506451 -0.061856464 0.079082861 -343.69083 0 1291900 -343.69083 -343.69083 0.16489554 0.1653854 0.14847405 0.18082717 -343.69083 0 1292000 -343.69083 -343.69083 0.010509756 -0.0089232613 0.014277026 0.026175505 -343.69083 0 1292100 -343.69083 -343.69083 -0.0024142659 -0.0050456077 -0.0033813068 0.0011841168 -343.69083 0 1292200 -343.69083 -343.69083 -3.4756255e-05 -1.2260078e-05 -5.0235657e-05 -4.1773031e-05 -343.69083 0 1292300 -343.69083 -343.69083 8.1200769e-08 1.5931124e-07 5.2527259e-09 7.9038337e-08 -343.69083 0 1292400 -343.69083 -343.69083 -1.0430407e-08 -2.1762584e-08 -6.097524e-09 -3.4311145e-09 -343.69083 0 1292431 -343.69083 -343.69083 3.2954195e-09 1.3724815e-09 5.4004153e-09 3.1133618e-09 -343.69083 0 Loop time of 0.51219 on 1 procs for 1003 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.689316501 -343.690825725 -343.690825725 Force two-norm initial, final = 0.570081 9.72894e-12 Force max component initial, final = 0.469693 6.68955e-12 Final line search alpha, max atom move = 1 6.68955e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40564 | 0.40564 | 0.40564 | 0.0 | 79.20 Neigh | 0.019537 | 0.019537 | 0.019537 | 0.0 | 3.81 Comm | 0.020566 | 0.020566 | 0.020566 | 0.0 | 4.02 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.06 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.21 Other | | 0.06506 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292431 -343.62708 -343.62708 -19.832159 -388.36718 -132.93322 461.80392 -343.62708 0 1292500 -343.62909 -343.62909 -0.42878626 -1.9836309 -3.0581964 3.7554686 -343.62909 0 1292600 -343.62914 -343.62914 0.07404977 -0.12568287 0.11032153 0.23751066 -343.62914 0 1292700 -343.62914 -343.62914 -0.073533898 0.21835324 -0.38306266 -0.055892274 -343.62914 0 1292800 -343.62914 -343.62914 0.023624136 0.033410354 0.023749382 0.013712672 -343.62914 0 1292900 -343.62914 -343.62914 1.8400681e-05 -2.2909887e-05 8.3081528e-06 6.9803777e-05 -343.62914 0 1293000 -343.62914 -343.62914 6.9914119e-06 9.0793575e-05 -1.0885169e-05 -5.893417e-05 -343.62914 0 1293100 -343.62914 -343.62914 1.0549989e-06 9.2716085e-07 1.3479696e-06 8.8986643e-07 -343.62914 0 1293200 -343.62914 -343.62914 1.7977769e-07 5.7430714e-07 8.1489954e-08 -1.1646401e-07 -343.62914 0 1293282 -343.62914 -343.62914 1.1445335e-09 1.1497262e-08 4.8594628e-09 -1.2923125e-08 -343.62914 0 Loop time of 0.470744 on 1 procs for 851 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.627078225 -343.629143804 -343.629143804 Force two-norm initial, final = 0.785186 2.31565e-11 Force max component initial, final = 0.571985 1.60001e-11 Final line search alpha, max atom move = 1 1.60001e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36348 | 0.36348 | 0.36348 | 0.0 | 77.21 Neigh | 0.028895 | 0.028895 | 0.028895 | 0.0 | 6.14 Comm | 0.019293 | 0.019293 | 0.019293 | 0.0 | 4.10 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.06 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.18 Other | | 0.05793 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 106 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 : 1293282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293282 -343.53781 -343.53781 9.5742704 -444.87848 -104.75366 578.35495 -343.53781 0 1293300 -343.54041 -343.54041 12.101265 10.553706 10.426215 15.323874 -343.54041 0 1293400 -343.54068 -343.54068 6.6304613 2.6693842 22.185635 -4.9636357 -343.54068 0 1293500 -343.5407 -343.5407 0.93768438 0.50472601 1.2756424 1.0326848 -343.5407 0 1293600 -343.5407 -343.5407 0.16633327 0.14093511 0.10410148 0.25396323 -343.5407 0 1293700 -343.5407 -343.5407 0.0010283188 -0.0022672421 -0.00037834518 0.0057305438 -343.5407 0 1293800 -343.5407 -343.5407 -0.00022546105 0.001479216 -0.0035144981 0.001358899 -343.5407 0 1293900 -343.5407 -343.5407 6.886544e-06 5.1168779e-06 4.9454402e-06 1.0597314e-05 -343.5407 0 1294000 -343.5407 -343.5407 1.9380842e-08 1.3991647e-07 -2.2437653e-09 -7.9530183e-08 -343.5407 0 1294100 -343.5407 -343.5407 2.7532077e-08 1.6685212e-08 3.4857225e-08 3.1053794e-08 -343.5407 0 1294178 -343.5407 -343.5407 -1.4996121e-10 -2.0308792e-09 -1.5455064e-09 3.126502e-09 -343.5407 0 Loop time of 0.463891 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.537805986 -343.540701682 -343.540701682 Force two-norm initial, final = 0.936292 5.99595e-12 Force max component initial, final = 0.716307 3.87065e-12 Final line search alpha, max atom move = 1 3.87065e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35998 | 0.35998 | 0.35998 | 0.0 | 77.60 Neigh | 0.021341 | 0.021341 | 0.021341 | 0.0 | 4.60 Comm | 0.019603 | 0.019603 | 0.019603 | 0.0 | 4.23 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.07 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.20 Other | | 0.06171 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1294178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294178 -343.43386 -343.43386 -0.13033417 -477.58414 -134.03284 611.22598 -343.43386 0 1294200 -343.43661 -343.43661 19.784441 -113.85797 -40.154215 213.36551 -343.43661 0 1294300 -343.4369 -343.4369 4.7740174 9.5460501 4.2644233 0.51157893 -343.4369 0 1294400 -343.43691 -343.43691 -0.66746492 -0.56839354 -1.3936558 -0.040345451 -343.43691 0 1294500 -343.43692 -343.43692 0.73955165 0.44970006 0.90748826 0.86146664 -343.43692 0 1294600 -343.43692 -343.43692 0.16397963 0.077178355 0.25441717 0.16034338 -343.43692 0 1294700 -343.43692 -343.43692 0.018271832 0.008277972 0.023054208 0.023483315 -343.43692 0 1294800 -343.43692 -343.43692 -0.0017168037 -0.00070471676 0.0095417914 -0.013987486 -343.43692 0 1294900 -343.43692 -343.43692 0.00016370519 -0.0014937551 0.0021170196 -0.00013214892 -343.43692 0 1295000 -343.43692 -343.43692 9.9547996e-05 0.00011431374 0.00012696749 5.7362757e-05 -343.43692 0 1295100 -343.43692 -343.43692 9.7360749e-07 -7.4755008e-07 2.4204481e-06 1.2479244e-06 -343.43692 0 1295167 -343.43692 -343.43692 -4.1712235e-10 4.5380284e-09 -1.0128121e-08 4.3387256e-09 -343.43692 0 Loop time of 0.792078 on 1 procs for 989 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.433857106 -343.436915407 -343.436915407 Force two-norm initial, final = 0.997611 4.68811e-11 Force max component initial, final = 0.75701 1.25432e-11 Final line search alpha, max atom move = 1 1.25432e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61022 | 0.61022 | 0.61022 | 0.0 | 77.04 Neigh | 0.020911 | 0.020911 | 0.020911 | 0.0 | 2.64 Comm | 0.028422 | 0.028422 | 0.028422 | 0.0 | 3.59 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.05 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.14 Other | | 0.131 | | | 16.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1295167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295167 -343.48676 -343.48676 34.585352 29.324889 322.99354 -248.56237 -343.48676 0 1295200 -343.48727 -343.48727 -3.9645268 -4.1563102 1.2285898 -8.96586 -343.48727 0 1295300 -343.4873 -343.4873 -0.49010599 -1.0182075 1.1362347 -1.5883451 -343.4873 0 1295400 -343.48731 -343.48731 0.021371958 -0.10845674 0.16645168 0.0061209292 -343.48731 0 1295500 -343.48731 -343.48731 -0.13002114 -0.091078547 -0.14475633 -0.15422853 -343.48731 0 1295600 -343.48731 -343.48731 0.082065203 0.10789135 0.077308994 0.060995264 -343.48731 0 1295700 -343.48731 -343.48731 0.0070561716 0.0022528796 0.010579594 0.0083360408 -343.48731 0 1295800 -343.48731 -343.48731 0.00029318537 0.0022910017 0.00055539984 -0.0019668455 -343.48731 0 1295900 -343.48731 -343.48731 -7.3425031e-08 2.0764521e-07 1.3232685e-07 -5.6024715e-07 -343.48731 0 1295912 -343.48731 -343.48731 -1.6523971e-06 -1.1086363e-06 -2.2551676e-06 -1.5933876e-06 -343.48731 0 Loop time of 0.37863 on 1 procs for 745 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 = -343.48675734 -343.487305502 -343.487305502 Force two-norm initial, final = 0.512797 4.24249e-09 Force max component initial, final = 0.400034 2.79236e-09 Final line search alpha, max atom move = 1 2.79236e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29731 | 0.29731 | 0.29731 | 0.0 | 78.52 Neigh | 0.014722 | 0.014722 | 0.014722 | 0.0 | 3.89 Comm | 0.015754 | 0.015754 | 0.015754 | 0.0 | 4.16 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.07 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.21 Other | | 0.0498 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1295912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295912 -343.38646 -343.38646 -12.309662 -444.24994 -159.53727 566.85823 -343.38646 0 1296000 -343.38896 -343.38896 -10.198905 2.6976392 -24.079496 -9.2148582 -343.38896 0 1296100 -343.389 -343.389 -8.934856 -2.4399012 -12.011972 -12.352695 -343.389 0 1296200 -343.389 -343.389 -0.029169004 0.089859553 0.15598084 -0.33334741 -343.389 0 1296300 -343.389 -343.389 0.008080301 0.011417174 0.0092110406 0.003612688 -343.389 0 1296400 -343.389 -343.389 -9.4590434e-07 2.6083491e-05 7.7579616e-06 -3.6679166e-05 -343.389 0 1296469 -343.389 -343.389 3.883738e-06 1.4440466e-06 5.659002e-06 4.5481653e-06 -343.389 0 Loop time of 0.401684 on 1 procs for 557 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.386457537 -343.388997657 -343.388997657 Force two-norm initial, final = 0.933651 9.21503e-09 Force max component initial, final = 0.702088 7.00903e-09 Final line search alpha, max atom move = 1 7.00903e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28522 | 0.28522 | 0.28522 | 0.0 | 71.01 Neigh | 0.032996 | 0.032996 | 0.032996 | 0.0 | 8.21 Comm | 0.036121 | 0.036121 | 0.036121 | 0.0 | 8.99 Output | 0.0081501 | 0.0081501 | 0.0081501 | 0.0 | 2.03 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.16 Other | | 0.03855 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296469 -343.29374 -343.29374 -17.054608 -430.97187 -157.86652 537.67457 -343.29374 0 1296500 -343.29577 -343.29577 3.8317978 55.127067 -38.073273 -5.5584009 -343.29577 0 1296600 -343.29591 -343.29591 -0.47378574 0.1282198 1.0075226 -2.5570996 -343.29591 0 1296700 -343.29592 -343.29592 -0.12320108 -0.078298826 -0.075805882 -0.21549854 -343.29592 0 1296800 -343.29592 -343.29592 0.25012617 0.66124012 0.011663884 0.077474499 -343.29592 0 1296900 -343.29592 -343.29592 0.10471945 0.097357829 0.088419597 0.12838093 -343.29592 0 1297000 -343.29592 -343.29592 -0.0033593308 -0.0072907229 -0.0001110838 -0.0026761856 -343.29592 0 1297100 -343.29592 -343.29592 -0.014934327 -0.012659544 -0.018435376 -0.01370806 -343.29592 0 1297200 -343.29592 -343.29592 9.8315485e-05 0.0017144583 -0.00055997111 -0.00085954076 -343.29592 0 1297263 -343.29592 -343.29592 1.1578235e-06 6.4196824e-06 5.6184178e-06 -8.5646299e-06 -343.29592 0 Loop time of 0.4566 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.293739871 -343.295923841 -343.295923841 Force two-norm initial, final = 0.893751 2.52377e-08 Force max component initial, final = 0.665944 1.0604e-08 Final line search alpha, max atom move = 1 1.0604e-08 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35059 | 0.35059 | 0.35059 | 0.0 | 76.78 Neigh | 0.028002 | 0.028002 | 0.028002 | 0.0 | 6.13 Comm | 0.019437 | 0.019437 | 0.019437 | 0.0 | 4.26 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.10 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.21 Other | | 0.05715 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297263 -343.21092 -343.21092 17.158016 -351.8206 -115.91417 519.20881 -343.21092 0 1297300 -343.21276 -343.21276 -6.7224203 15.709717 -8.6224943 -27.254483 -343.21276 0 1297400 -343.21289 -343.21289 -1.3880471 -0.92422372 -1.7056899 -1.5342276 -343.21289 0 1297500 -343.2129 -343.2129 -0.14400401 -0.70365239 0.3093029 -0.037662546 -343.2129 0 1297600 -343.2129 -343.2129 -0.11510245 -0.16650286 -0.18865696 0.0098524629 -343.2129 0 1297700 -343.2129 -343.2129 0.011658927 0.032634916 0.073580111 -0.071238247 -343.2129 0 1297800 -343.2129 -343.2129 -6.6560883e-05 0.00034042375 -0.00070367006 0.00016356366 -343.2129 0 1297827 -343.2129 -343.2129 6.3298426e-06 -0.00012269177 -2.0740214e-05 0.00016242152 -343.2129 0 Loop time of 0.529355 on 1 procs for 564 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.210922614 -343.212896419 -343.212896419 Force two-norm initial, final = 0.808552 2.83448e-07 Force max component initial, final = 0.643077 2.01114e-07 Final line search alpha, max atom move = 1 2.01114e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40335 | 0.40335 | 0.40335 | 0.0 | 76.20 Neigh | 0.019043 | 0.019043 | 0.019043 | 0.0 | 3.60 Comm | 0.013164 | 0.013164 | 0.013164 | 0.0 | 2.49 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.12 Other | | 0.09301 | | | 17.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1297827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297827 -343.14147 -343.14147 45.651072 -266.0697 -71.901067 474.92398 -343.14147 0 1297900 -343.14307 -343.14307 -1.6146767 -2.4347267 -6.9764172 4.5671138 -343.14307 0 1298000 -343.1431 -343.1431 -1.7140368 -6.0180984 2.3317031 -1.4557151 -343.1431 0 1298100 -343.14311 -343.14311 -0.027702603 -0.10284872 -0.051728001 0.071468916 -343.14311 0 1298200 -343.14311 -343.14311 -0.045010333 0.49308637 -0.091291218 -0.53682615 -343.14311 0 1298300 -343.14311 -343.14311 -0.13805498 -0.074759837 -0.3081402 -0.031264893 -343.14311 0 1298400 -343.14311 -343.14311 0.047252257 0.036414365 0.066605789 0.038736617 -343.14311 0 1298500 -343.14311 -343.14311 -0.034178338 -0.039183418 -0.10131932 0.037967724 -343.14311 0 1298600 -343.14311 -343.14311 1.3732103e-05 -0.00057644895 0.00046572524 0.00015192002 -343.14311 0 1298700 -343.14311 -343.14311 -3.2397222e-06 -3.0016323e-06 -6.0379317e-06 -6.796026e-07 -343.14311 0 1298800 -343.14311 -343.14311 -4.5455105e-09 -1.3463594e-09 -6.4234516e-10 -1.1647827e-08 -343.14311 0 1298900 -343.14311 -343.14311 -2.8769728e-08 -9.1130718e-09 -5.6869752e-08 -2.032636e-08 -343.14311 0 1299000 -343.14311 -343.14311 1.2005501e-08 2.0582379e-08 -2.8820802e-09 1.8316206e-08 -343.14311 0 1299045 -343.14311 -343.14311 1.8104047e-09 5.9241518e-10 2.6962539e-09 2.1425451e-09 -343.14311 0 Loop time of 0.918447 on 1 procs for 1218 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.141473477 -343.143107323 -343.143107323 Force two-norm initial, final = 0.698057 4.54355e-12 Force max component initial, final = 0.588253 3.33985e-12 Final line search alpha, max atom move = 1 3.33985e-12 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69986 | 0.69986 | 0.69986 | 0.0 | 76.20 Neigh | 0.06427 | 0.06427 | 0.06427 | 0.0 | 7.00 Comm | 0.028393 | 0.028393 | 0.028393 | 0.0 | 3.09 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.04 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.13 Other | | 0.1244 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1299045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299045 -343.08853 -343.08853 59.801422 -178.47781 -44.173298 402.05537 -343.08853 0 1299100 -343.08966 -343.08966 -7.6039799 -9.8455776 -14.403079 1.436717 -343.08966 0 1299200 -343.0897 -343.0897 3.3882878 4.0346415 5.1502714 0.97995038 -343.0897 0 1299300 -343.0897 -343.0897 -0.36223109 -0.46039953 -0.19011172 -0.43618201 -343.0897 0 1299400 -343.0897 -343.0897 -0.00023710986 -0.0053827617 -0.003945341 0.0086167731 -343.0897 0 1299500 -343.0897 -343.0897 -0.00017036083 0.00098966998 -0.00088270573 -0.00061804676 -343.0897 0 1299546 -343.0897 -343.0897 -0.00072475908 -0.00053567359 -0.00096728038 -0.00067132327 -343.0897 0 Loop time of 0.269013 on 1 procs for 501 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.08852864 -343.089704363 -343.089704363 Force two-norm initial, final = 0.563599 2.15836e-06 Force max component initial, final = 0.498033 1.19828e-06 Final line search alpha, max atom move = 1 1.19828e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19138 | 0.19138 | 0.19138 | 0.0 | 71.14 Neigh | 0.023658 | 0.023658 | 0.023658 | 0.0 | 8.79 Comm | 0.011037 | 0.011037 | 0.011037 | 0.0 | 4.10 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.04 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.18 Other | | 0.04234 | | | 15.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1299546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299546 -343.05355 -343.05355 45.528927 -111.57049 -34.149189 282.30646 -343.05355 0 1299600 -343.05414 -343.05414 -1.0117972 -2.1079005 -2.2646442 1.3371532 -343.05414 0 1299700 -343.05417 -343.05417 -0.17944753 0.96078226 -1.3059926 -0.19313221 -343.05417 0 1299800 -343.05417 -343.05417 -2.0182944 -2.5998092 2.0499312 -5.5050052 -343.05417 0 1299900 -343.05417 -343.05417 -0.012288817 -0.012178868 -0.010623624 -0.014063961 -343.05417 0 1300000 -343.05417 -343.05417 2.6679438e-06 -3.8317454e-06 -9.2015658e-06 2.1037143e-05 -343.05417 0 1300100 -343.05417 -343.05417 4.2271172e-06 4.5651724e-06 3.5918475e-06 4.5243317e-06 -343.05417 0 1300200 -343.05417 -343.05417 3.4323909e-09 3.2816736e-08 -1.9372388e-08 -3.1471757e-09 -343.05417 0 1300275 -343.05417 -343.05417 4.3026852e-09 5.2686639e-09 3.2203562e-09 4.4190354e-09 -343.05417 0 Loop time of 0.438593 on 1 procs for 729 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.053548341 -343.054168898 -343.054168898 Force two-norm initial, final = 0.390534 1.06722e-11 Force max component initial, final = 0.349728 6.5279e-12 Final line search alpha, max atom move = 1 6.5279e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34234 | 0.34234 | 0.34234 | 0.0 | 78.06 Neigh | 0.019724 | 0.019724 | 0.019724 | 0.0 | 4.50 Comm | 0.027963 | 0.027963 | 0.027963 | 0.0 | 6.38 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.05 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.17 Other | | 0.04759 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300275 -343.03611 -343.03611 19.079102 -59.862288 -21.712471 138.81206 -343.03611 0 1300300 -343.03627 -343.03627 -18.556245 -17.213836 -31.693234 -6.7616638 -343.03627 0 1300400 -343.03628 -343.03628 -0.30204026 -0.45701563 -0.1809086 -0.26819653 -343.03628 0 1300500 -343.03629 -343.03629 0.22766914 0.47234845 -0.25823803 0.46889699 -343.03629 0 1300600 -343.03629 -343.03629 -0.050904129 -0.054442071 -0.059036629 -0.039233687 -343.03629 0 1300700 -343.03629 -343.03629 0.065719662 0.1808603 -0.076076642 0.092375326 -343.03629 0 1300800 -343.03629 -343.03629 0.020640888 0.033745392 -0.034993557 0.06317083 -343.03629 0 1300900 -343.03629 -343.03629 0.0084638268 0.0081274948 0.045180045 -0.027916059 -343.03629 0 1301000 -343.03629 -343.03629 -5.2080676e-05 -0.00023768627 8.5119816e-05 -3.6755783e-06 -343.03629 0 1301100 -343.03629 -343.03629 4.5177041e-06 5.283473e-06 3.7427921e-06 4.5268471e-06 -343.03629 0 1301200 -343.03629 -343.03629 -1.4830259e-06 -1.5148068e-06 -1.3261641e-06 -1.6081067e-06 -343.03629 0 1301300 -343.03629 -343.03629 -3.721834e-09 -1.0475297e-08 -1.5735425e-09 8.8333805e-10 -343.03629 0 1301371 -343.03629 -343.03629 1.0521854e-09 1.2060437e-09 1.4898237e-09 4.6068891e-10 -343.03629 0 Loop time of 0.476959 on 1 procs for 1096 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.036107643 -343.036286123 -343.036286123 Force two-norm initial, final = 0.196119 2.64911e-12 Force max component initial, final = 0.171975 1.84581e-12 Final line search alpha, max atom move = 1 1.84581e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38576 | 0.38576 | 0.38576 | 0.0 | 80.88 Neigh | 0.0093546 | 0.0093546 | 0.0093546 | 0.0 | 1.96 Comm | 0.01892 | 0.01892 | 0.01892 | 0.0 | 3.97 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.05 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.20 Other | | 0.06174 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1301371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301371 -343.03553 -343.03553 0.76602278 -2.5766839 -0.94091315 5.8156654 -343.03553 0 1301400 -343.03556 -343.03556 10.510905 15.265746 12.266965 4.0000028 -343.03556 0 1301500 -343.03556 -343.03556 -4.3129277 -1.6040296 -4.7999977 -6.5347557 -343.03556 0 1301600 -343.03556 -343.03556 -0.0034752447 -0.33618423 0.052742353 0.27301614 -343.03556 0 1301700 -343.03556 -343.03556 0.28378128 0.23944685 0.25144103 0.36045596 -343.03556 0 1301800 -343.03556 -343.03556 -0.0020814099 0.012566495 0.00024212878 -0.019052854 -343.03556 0 1301900 -343.03556 -343.03556 -0.00041656803 -0.00031738719 0.00132315 -0.0022554669 -343.03556 0 1302000 -343.03556 -343.03556 0.00019823564 0.0044064416 -0.0016195086 -0.002192226 -343.03556 0 1302100 -343.03556 -343.03556 -3.9233063e-08 -3.9978167e-07 -2.6187576e-06 2.90084e-06 -343.03556 0 1302200 -343.03556 -343.03556 1.0976522e-08 -1.5693486e-08 -4.2659148e-08 9.1282199e-08 -343.03556 0 1302300 -343.03556 -343.03556 6.823832e-09 1.6447339e-08 1.4353949e-09 2.5887626e-09 -343.03556 0 1302372 -343.03556 -343.03556 6.2450877e-11 -1.346073e-10 -3.2187032e-10 6.4383026e-10 -343.03556 0 Loop time of 0.552467 on 1 procs for 1001 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.03552702 -343.035563773 -343.035563773 Force two-norm initial, final = 0.0246355 1.23241e-12 Force max component initial, final = 0.00888625 7.97665e-13 Final line search alpha, max atom move = 1 7.97665e-13 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45466 | 0.45466 | 0.45466 | 0.0 | 82.30 Neigh | 0.0076153 | 0.0076153 | 0.0076153 | 0.0 | 1.38 Comm | 0.027662 | 0.027662 | 0.027662 | 0.0 | 5.01 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.05 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.18 Other | | 0.06128 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1302372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302372 -343.05184 -343.05184 -15.565223 55.426669 20.976962 -123.0993 -343.05184 0 1302400 -343.05198 -343.05198 1.0414336 -7.9181879 1.206259 9.8362297 -343.05198 0 1302500 -343.05199 -343.05199 -0.95374448 -0.8202216 -1.0808772 -0.96013467 -343.05199 0 1302600 -343.05199 -343.05199 -0.41032708 -0.55969374 -0.96565689 0.29436938 -343.05199 0 1302700 -343.05199 -343.05199 -0.75029919 -1.1408849 -0.56051445 -0.54949825 -343.05199 0 1302800 -343.05199 -343.05199 0.18605292 0.20262742 0.22306959 0.13246175 -343.05199 0 1302900 -343.05199 -343.05199 0.050960211 0.11131363 -0.025584444 0.06715145 -343.05199 0 1303000 -343.05199 -343.05199 0.072027327 -0.034464148 0.09203375 0.15851238 -343.05199 0 1303100 -343.05199 -343.05199 -0.021893371 0.071451452 0.23680662 -0.37393818 -343.05199 0 1303200 -343.05199 -343.05199 -0.0014282093 -0.0013569154 -0.0015420447 -0.0013856677 -343.05199 0 1303232 -343.05199 -343.05199 -1.5071775e-05 -0.00011792021 -2.5457007e-05 9.8161896e-05 -343.05199 0 Loop time of 0.385619 on 1 procs for 860 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 = -343.051838879 -343.051989651 -343.051989651 Force two-norm initial, final = 0.175482 3.11719e-07 Force max component initial, final = 0.152513 1.46087e-07 Final line search alpha, max atom move = 1 1.46087e-07 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31346 | 0.31346 | 0.31346 | 0.0 | 81.29 Neigh | 0.0073857 | 0.0073857 | 0.0073857 | 0.0 | 1.92 Comm | 0.014856 | 0.014856 | 0.014856 | 0.0 | 3.85 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.05 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.20 Other | | 0.04895 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1303232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303232 -343.08546 -343.08546 -39.461706 105.23876 35.566296 -259.19017 -343.08546 0 1303300 -343.086 -343.086 -14.537063 -20.478848 2.1298427 -25.262184 -343.086 0 1303400 -343.08601 -343.08601 -3.2534036 -1.3507124 -4.1446235 -4.2648749 -343.08601 0 1303500 -343.08601 -343.08601 -0.1515973 0.047121056 -0.3284718 -0.17344116 -343.08601 0 1303600 -343.08601 -343.08601 -0.041785452 -0.071718081 -0.075050542 0.021412266 -343.08601 0 1303700 -343.08601 -343.08601 -0.067089789 -0.082214785 -0.038274693 -0.08077989 -343.08601 0 1303800 -343.08601 -343.08601 -0.015713623 -0.024532392 -0.03287128 0.010262805 -343.08601 0 1303900 -343.08601 -343.08601 -0.023567086 -0.06475391 -0.027988072 0.022040724 -343.08601 0 1303913 -343.08601 -343.08601 0.021048427 0.048186541 0.053313257 -0.038354516 -343.08601 0 Loop time of 0.430987 on 1 procs for 681 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.085457707 -343.086014706 -343.086014706 Force two-norm initial, final = 0.360362 0.000112037 Force max component initial, final = 0.321113 6.60459e-05 Final line search alpha, max atom move = 1 6.60459e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35306 | 0.35306 | 0.35306 | 0.0 | 81.92 Neigh | 0.013558 | 0.013558 | 0.013558 | 0.0 | 3.15 Comm | 0.024688 | 0.024688 | 0.024688 | 0.0 | 5.73 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.03 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.14 Other | | 0.03893 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1303913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303913 -343.13686 -343.13686 -53.680699 166.57029 46.050094 -373.66248 -343.13686 0 1304000 -343.13792 -343.13792 -18.569932 -20.393845 -15.399708 -19.916242 -343.13792 0 1304100 -343.13794 -343.13794 3.4634509 3.0647499 4.1932265 3.1323764 -343.13794 0 1304200 -343.13794 -343.13794 0.37216143 0.62214491 -0.15999818 0.65433755 -343.13794 0 1304300 -343.13794 -343.13794 -0.01130824 0.35504843 -0.36924302 -0.019730131 -343.13794 0 1304400 -343.13794 -343.13794 -0.0011818083 -0.0010737747 -0.0077948061 0.0053231557 -343.13794 0 1304500 -343.13794 -343.13794 -0.0012213262 -0.029858833 0.0064631435 0.019731711 -343.13794 0 1304600 -343.13794 -343.13794 -0.00037644972 0.010045186 -0.00022135897 -0.010953176 -343.13794 0 1304700 -343.13794 -343.13794 1.8118459e-05 -0.00014805048 0.00028475207 -8.2346222e-05 -343.13794 0 1304800 -343.13794 -343.13794 1.5359169e-06 9.1447313e-07 1.7869085e-06 1.9063691e-06 -343.13794 0 1304900 -343.13794 -343.13794 -3.8231705e-08 -1.9260796e-08 -4.2338301e-08 -5.3096018e-08 -343.13794 0 1304923 -343.13794 -343.13794 2.6502617e-09 -6.7228146e-09 1.2000855e-08 2.6727446e-09 -343.13794 0 Loop time of 0.564312 on 1 procs for 1010 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.136856951 -343.13794472 -343.13794472 Force two-norm initial, final = 0.524661 2.2091e-11 Force max component initial, final = 0.462905 1.48659e-11 Final line search alpha, max atom move = 1 1.48659e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45898 | 0.45898 | 0.45898 | 0.0 | 81.33 Neigh | 0.026144 | 0.026144 | 0.026144 | 0.0 | 4.63 Comm | 0.019665 | 0.019665 | 0.019665 | 0.0 | 3.48 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.05 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.16 Other | | 0.05836 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1304923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304923 -343.20495 -343.20495 -41.008989 248.60564 71.094798 -442.7274 -343.20495 0 1305000 -343.20645 -343.20645 -4.7521434 -7.9210979 -11.433558 5.0982252 -343.20645 0 1305100 -343.20648 -343.20648 -1.4761865 -1.984064 0.90084464 -3.3453402 -343.20648 0 1305200 -343.20648 -343.20648 -0.077145961 -0.039337193 -0.16428467 -0.027816024 -343.20648 0 1305300 -343.20648 -343.20648 0.028140816 0.5076247 0.024329507 -0.44753176 -343.20648 0 1305400 -343.20648 -343.20648 0.0018085041 -0.002806391 -0.0056793156 0.013911219 -343.20648 0 1305500 -343.20648 -343.20648 -0.0005072279 0.0028840725 -0.0027723941 -0.0016333621 -343.20648 0 1305507 -343.20648 -343.20648 -6.9169513e-06 0.001550779 -0.0021999156 0.00062838577 -343.20648 0 Loop time of 0.303838 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 = -343.204949043 -343.206482034 -343.206482034 Force two-norm initial, final = 0.651518 3.4928e-06 Force max component initial, final = 0.548418 2.72492e-06 Final line search alpha, max atom move = 1 2.72492e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23077 | 0.23077 | 0.23077 | 0.0 | 75.95 Neigh | 0.021336 | 0.021336 | 0.021336 | 0.0 | 7.02 Comm | 0.013425 | 0.013425 | 0.013425 | 0.0 | 4.42 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.05 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.21 Other | | 0.03752 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1305507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305507 -343.28671 -343.28671 -9.8311705 335.22459 113.11579 -477.83389 -343.28671 0 1305600 -343.28853 -343.28853 4.542483 3.2328739 3.7692345 6.6253407 -343.28853 0 1305700 -343.28855 -343.28855 0.12889162 -0.14850477 -0.20971613 0.74489576 -343.28855 0 1305800 -343.28855 -343.28855 -0.38386378 -0.80920214 -0.26482074 -0.077568456 -343.28855 0 1305900 -343.28855 -343.28855 -0.24612112 -0.39740793 -0.42809289 0.087137451 -343.28855 0 1306000 -343.28855 -343.28855 -0.14461439 -0.064501822 -0.081387399 -0.28795394 -343.28855 0 1306100 -343.28855 -343.28855 -0.077126469 -0.0063689589 -0.1726078 -0.052402644 -343.28855 0 1306200 -343.28855 -343.28855 -0.016910546 -0.0063985914 -0.039103759 -0.0052292888 -343.28855 0 1306300 -343.28855 -343.28855 0.0032807649 -0.0014959683 -0.00023475308 0.011573016 -343.28855 0 1306400 -343.28855 -343.28855 0.00046716749 0.00020100906 0.00067074827 0.00052974514 -343.28855 0 1306476 -343.28855 -343.28855 1.8795448e-06 2.2094202e-06 -1.1384301e-06 4.5676444e-06 -343.28855 0 Loop time of 0.469624 on 1 procs for 969 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 = -343.286712088 -343.288548823 -343.288548823 Force two-norm initial, final = 0.753019 2.14091e-08 Force max component initial, final = 0.59186 6.03816e-09 Final line search alpha, max atom move = 1 6.03816e-09 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37199 | 0.37199 | 0.37199 | 0.0 | 79.21 Neigh | 0.017945 | 0.017945 | 0.017945 | 0.0 | 3.82 Comm | 0.019148 | 0.019148 | 0.019148 | 0.0 | 4.08 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.06 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.22 Other | | 0.05923 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1306476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306476 -343.37893 -343.37893 27.030118 414.3909 154.63066 -487.9312 -343.37893 0 1306500 -343.38071 -343.38071 11.835925 -12.783994 49.950658 -1.6588895 -343.38071 0 1306600 -343.3809 -343.3809 -1.4094992 -3.0446152 -1.4913696 0.30748706 -343.3809 0 1306700 -343.38091 -343.38091 -1.7055896 -2.3392395 -0.67910323 -2.098426 -343.38091 0 1306800 -343.38091 -343.38091 -0.077625232 -0.1106802 -0.073979604 -0.048215894 -343.38091 0 1306900 -343.38091 -343.38091 0.00066162598 0.0020719428 0.0031079538 -0.0031950187 -343.38091 0 1307000 -343.38091 -343.38091 7.934633e-06 7.0790113e-05 3.7678022e-05 -8.4664235e-05 -343.38091 0 1307100 -343.38091 -343.38091 -2.9123488e-07 1.1070571e-06 -2.0006315e-06 1.9869819e-08 -343.38091 0 1307200 -343.38091 -343.38091 -2.1946439e-08 1.2003648e-07 -2.7806999e-08 -1.580688e-07 -343.38091 0 1307300 -343.38091 -343.38091 -1.6078325e-08 4.6420178e-09 -2.9298478e-08 -2.3578516e-08 -343.38091 0 1307400 -343.38091 -343.38091 2.4504786e-09 3.1433455e-09 5.063535e-09 -8.5544465e-10 -343.38091 0 1307441 -343.38091 -343.38091 -4.7445268e-09 -5.1255212e-09 -7.4228174e-09 -1.6852418e-09 -343.38091 0 Loop time of 0.451668 on 1 procs for 965 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.378925576 -343.380914331 -343.380914331 Force two-norm initial, final = 0.831479 1.14383e-11 Force max component initial, final = 0.604339 9.19368e-12 Final line search alpha, max atom move = 1 9.19368e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35509 | 0.35509 | 0.35509 | 0.0 | 78.62 Neigh | 0.022317 | 0.022317 | 0.022317 | 0.0 | 4.94 Comm | 0.018154 | 0.018154 | 0.018154 | 0.0 | 4.02 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.05 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.18 Other | | 0.05509 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1307441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307441 -343.4767 -343.4767 14.809781 410.79462 153.61382 -519.9791 -343.4767 0 1307500 -343.4789 -343.4789 9.9120457 11.73506 5.036308 12.964769 -343.4789 0 1307600 -343.479 -343.479 -2.3474188 -2.1561946 -2.0542905 -2.8317714 -343.479 0 1307700 -343.479 -343.479 0.054694102 -0.77568472 1.6856208 -0.74585376 -343.479 0 1307800 -343.479 -343.479 -0.77301699 -1.7448168 -0.19173249 -0.38250163 -343.479 0 1307900 -343.479 -343.479 -0.0045451261 -0.028147822 0.028573241 -0.014060797 -343.479 0 1308000 -343.479 -343.479 -0.0020784038 0.0099449684 -0.011446495 -0.0047336847 -343.479 0 1308100 -343.479 -343.479 -0.00098657311 -0.0068585152 0.0027740211 0.0011247747 -343.479 0 1308200 -343.479 -343.479 0.00036997065 0.00043258293 0.00028340646 0.00039392256 -343.479 0 1308289 -343.479 -343.479 6.6780229e-09 -3.7274869e-08 3.7804709e-08 1.9504229e-08 -343.479 0 Loop time of 0.417069 on 1 procs for 848 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.476698887 -343.478999895 -343.478999895 Force two-norm initial, final = 0.86028 7.44699e-11 Force max component initial, final = 0.64403 4.68241e-11 Final line search alpha, max atom move = 1 4.68241e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33562 | 0.33562 | 0.33562 | 0.0 | 80.47 Neigh | 0.020917 | 0.020917 | 0.020917 | 0.0 | 5.02 Comm | 0.01503 | 0.01503 | 0.01503 | 0.0 | 3.60 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.06 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.16 Other | | 0.04459 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1308289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308289 -343.57031 -343.57031 -38.940422 337.68236 110.98886 -565.49248 -343.57031 0 1308300 -343.57238 -343.57238 -26.398797 35.253183 -31.020076 -83.429498 -343.57238 0 1308400 -343.573 -343.573 -6.7822641 -14.293671 -7.1307715 1.0776501 -343.573 0 1308500 -343.57302 -343.57302 2.0821522 3.3672225 1.4227395 1.4564945 -343.57302 0 1308600 -343.57302 -343.57302 -0.24266847 -0.47614111 -0.088260575 -0.16360371 -343.57302 0 1308700 -343.57302 -343.57302 -0.0082963322 -0.016330758 0.01583066 -0.024388898 -343.57302 0 1308800 -343.57302 -343.57302 -0.0012204395 0.0013598214 -0.0044121774 -0.00060896255 -343.57302 0 1308900 -343.57302 -343.57302 -1.9311215e-05 -1.3626892e-05 -2.4364793e-05 -1.9941958e-05 -343.57302 0 1309000 -343.57302 -343.57302 2.8432847e-07 4.3251766e-07 1.1403747e-07 3.0643028e-07 -343.57302 0 1309058 -343.57302 -343.57302 2.3285918e-08 2.4047957e-08 3.0018147e-08 1.579165e-08 -343.57302 0 Loop time of 0.354635 on 1 procs for 769 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 = -343.570310673 -343.573018102 -343.573018102 Force two-norm initial, final = 0.84883 6.45487e-11 Force max component initial, final = 0.700405 3.71796e-11 Final line search alpha, max atom move = 1 3.71796e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26617 | 0.26617 | 0.26617 | 0.0 | 75.06 Neigh | 0.028548 | 0.028548 | 0.028548 | 0.0 | 8.05 Comm | 0.015669 | 0.015669 | 0.015669 | 0.0 | 4.42 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.05 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.19 Other | | 0.04338 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1309058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309058 -343.64664 -343.64664 -19.474786 358.90796 100.08918 -517.4215 -343.64664 0 1309100 -343.64892 -343.64892 10.837688 32.107867 -2.2987901 2.7039873 -343.64892 0 1309200 -343.64903 -343.64903 -4.7064538 -11.119332 5.0898491 -8.0898788 -343.64903 0 1309300 -343.64904 -343.64904 -1.009184 0.21184611 -1.3257982 -1.9135999 -343.64904 0 1309400 -343.64904 -343.64904 0.10478549 0.023967076 0.032269402 0.25811998 -343.64904 0 1309472 -343.64904 -343.64904 0.0056397315 0.042117605 0.045598288 -0.070796699 -343.64904 0 Loop time of 0.20561 on 1 procs for 414 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 = -343.646641787 -343.649036539 -343.649036539 Force two-norm initial, final = 0.80892 0.000133062 Force max component initial, final = 0.640852 8.7719e-05 Final line search alpha, max atom move = 1 8.7719e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15067 | 0.15067 | 0.15067 | 0.0 | 73.28 Neigh | 0.020654 | 0.020654 | 0.020654 | 0.0 | 10.05 Comm | 0.0090902 | 0.0090902 | 0.0090902 | 0.0 | 4.42 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.04 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.21 Other | | 0.02468 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1309472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309472 -343.6958 -343.6958 45.992295 419.10207 113.44789 -394.57307 -343.6958 0 1309500 -343.69727 -343.69727 29.838923 33.201363 27.364569 28.950836 -343.69727 0 1309600 -343.6974 -343.6974 -0.4844642 0.36699531 -2.7815881 0.96120021 -343.6974 0 1309700 -343.6974 -343.6974 0.26352899 0.76725023 0.03709895 -0.013762206 -343.6974 0 1309800 -343.6974 -343.6974 0.2727204 0.42225219 0.4532767 -0.057367678 -343.6974 0 1309900 -343.6974 -343.6974 -0.0064189866 -0.25259352 -0.26848002 0.50181658 -343.6974 0 1309947 -343.6974 -343.6974 -0.028714673 -0.04157213 -0.027613324 -0.016958565 -343.6974 0 Loop time of 0.230961 on 1 procs for 475 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 = -343.695798067 -343.697397885 -343.697397885 Force two-norm initial, final = 0.738861 6.59841e-05 Force max component initial, final = 0.519082 5.14686e-05 Final line search alpha, max atom move = 1 5.14686e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1763 | 0.1763 | 0.1763 | 0.0 | 76.33 Neigh | 0.016609 | 0.016609 | 0.016609 | 0.0 | 7.19 Comm | 0.0097494 | 0.0097494 | 0.0097494 | 0.0 | 4.22 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.06 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.19 Other | | 0.02774 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1309947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309947 -343.72193 -343.72193 15.678973 256.95229 115.28796 -325.20333 -343.72193 0 1310000 -343.7231 -343.7231 -11.75375 -0.48682057 4.6266281 -39.401059 -343.7231 0 1310100 -343.72317 -343.72317 -2.9464941 -4.5240648 -1.7537034 -2.5617142 -343.72317 0 1310200 -343.72317 -343.72317 -0.24558466 -0.29020628 -0.90627453 0.45972684 -343.72317 0 1310300 -343.72317 -343.72317 0.024231438 0.21297203 0.065677704 -0.20595542 -343.72317 0 1310333 -343.72317 -343.72317 0.014555613 0.0081092054 -0.0020854258 0.03764306 -343.72317 0 Loop time of 0.202583 on 1 procs for 386 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.721932414 -343.72316824 -343.72316824 Force two-norm initial, final = 0.543221 6.26391e-05 Force max component initial, final = 0.402801 4.66374e-05 Final line search alpha, max atom move = 1 4.66374e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14706 | 0.14706 | 0.14706 | 0.0 | 72.59 Neigh | 0.020805 | 0.020805 | 0.020805 | 0.0 | 10.27 Comm | 0.0085545 | 0.0085545 | 0.0085545 | 0.0 | 4.22 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.06 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.16 Other | | 0.02572 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1310333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310333 -343.74135 -343.74135 -70.493732 -43.079889 107.01186 -275.41317 -343.74135 0 1310400 -343.74223 -343.74223 -4.591492 -11.382713 -10.56058 8.1688178 -343.74223 0 1310500 -343.74225 -343.74225 -1.1085368 -0.66329418 -2.3145152 -0.34780092 -343.74225 0 1310600 -343.74225 -343.74225 -1.0474076 -1.1134697 -0.069618864 -1.9591343 -343.74225 0 1310700 -343.74225 -343.74225 0.025243613 0.01920466 0.049899376 0.0066268035 -343.74225 0 1310800 -343.74225 -343.74225 0.0029971771 0.0050365285 0.003958548 -3.5451152e-06 -343.74225 0 1310900 -343.74225 -343.74225 1.3928704e-05 -7.9645451e-05 7.7260794e-05 4.4170769e-05 -343.74225 0 1311000 -343.74225 -343.74225 -1.1462657e-07 -9.3060768e-08 -1.3790131e-07 -1.1291764e-07 -343.74225 0 1311098 -343.74225 -343.74225 -1.8099421e-09 -1.6961977e-09 -2.3094502e-09 -1.4241783e-09 -343.74225 0 Loop time of 0.415191 on 1 procs for 765 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.741345407 -343.742250716 -343.742250716 Force two-norm initial, final = 0.380304 5.17756e-12 Force max component initial, final = 0.34112 2.85977e-12 Final line search alpha, max atom move = 1 2.85977e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3233 | 0.3233 | 0.3233 | 0.0 | 77.87 Neigh | 0.022533 | 0.022533 | 0.022533 | 0.0 | 5.43 Comm | 0.017967 | 0.017967 | 0.017967 | 0.0 | 4.33 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.04 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.16 Other | | 0.05057 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1311098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311098 -343.75871 -343.75871 -79.541357 -274.46226 126.85586 -91.017671 -343.75871 0 1311100 -343.75878 -343.75878 -46.816701 -53.278857 -41.488934 -45.682311 -343.75878 0 1311200 -343.75917 -343.75917 -1.7928262 -2.6749236 -3.8683806 1.1648255 -343.75917 0 1311300 -343.75919 -343.75919 -0.074165923 -0.17295689 -0.091172671 0.041631797 -343.75919 0 1311400 -343.75919 -343.75919 0.095188069 0.10568591 0.094648614 0.085229682 -343.75919 0 1311500 -343.75919 -343.75919 -0.013428754 -0.047550102 -0.018609775 0.025873616 -343.75919 0 1311530 -343.75919 -343.75919 -0.0015766641 -1.3315896e-05 -0.0050973494 0.00038067299 -343.75919 0 Loop time of 0.233979 on 1 procs for 432 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.758708764 -343.759187847 -343.759187847 Force two-norm initial, final = 0.396103 8.35599e-06 Force max component initial, final = 0.339902 6.31069e-06 Final line search alpha, max atom move = 1 6.31069e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19026 | 0.19026 | 0.19026 | 0.0 | 81.31 Neigh | 0.012457 | 0.012457 | 0.012457 | 0.0 | 5.32 Comm | 0.0079725 | 0.0079725 | 0.0079725 | 0.0 | 3.41 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.04 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.16 Other | | 0.02283 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1311530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311530 -343.7608 -343.7608 -25.713502 -412.87266 174.57727 161.15489 -343.7608 0 1311600 -343.76143 -343.76143 4.7110693 -13.420684 15.196221 12.357671 -343.76143 0 1311700 -343.76143 -343.76143 -4.5291254 -7.2424491 2.6406543 -8.9855814 -343.76143 0 1311800 -343.76144 -343.76144 -0.073209498 -0.098584299 -0.030201942 -0.090842252 -343.76144 0 1311900 -343.76144 -343.76144 0.010973756 0.060529989 -0.051011788 0.023403068 -343.76144 0 1312000 -343.76144 -343.76144 -0.00097888146 -0.0042064173 0.002104979 -0.00083520616 -343.76144 0 1312100 -343.76144 -343.76144 -0.00049919672 -0.00040768707 -0.00054370477 -0.00054619831 -343.76144 0 1312200 -343.76144 -343.76144 1.6119209e-05 2.4362684e-05 1.0274179e-05 1.3720763e-05 -343.76144 0 1312221 -343.76144 -343.76144 7.4048292e-05 0.0001090231 9.8288971e-05 1.4832807e-05 -343.76144 0 Loop time of 0.360517 on 1 procs for 691 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.760796318 -343.761435712 -343.761435712 Force two-norm initial, final = 0.595243 1.83824e-07 Force max component initial, final = 0.511268 1.35073e-07 Final line search alpha, max atom move = 1 1.35073e-07 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29284 | 0.29284 | 0.29284 | 0.0 | 81.23 Neigh | 0.015996 | 0.015996 | 0.015996 | 0.0 | 4.44 Comm | 0.012415 | 0.012415 | 0.012415 | 0.0 | 3.44 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.05 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.17 Other | | 0.03848 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1312221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312221 -343.73812 -343.73812 74.452362 -381.85766 228.13845 377.0763 -343.73812 0 1312300 -343.7399 -343.7399 -4.92563 -6.3896048 -5.9821792 -2.405106 -343.7399 0 1312400 -343.73992 -343.73992 0.41167678 2.2212443 0.64245689 -1.6286709 -343.73992 0 1312500 -343.73992 -343.73992 0.2570302 0.2840018 0.32200114 0.16508767 -343.73992 0 1312600 -343.73992 -343.73992 -0.062519 -0.014562293 0.43649287 -0.60948758 -343.73992 0 1312700 -343.73992 -343.73992 0.022399207 0.021805991 0.027652555 0.017739075 -343.73992 0 1312800 -343.73992 -343.73992 0.0017426164 0.00305558 0.00068467404 0.0014875953 -343.73992 0 1312900 -343.73992 -343.73992 0.0044825662 0.01109717 0.0084870038 -0.0061364753 -343.73992 0 1312923 -343.73992 -343.73992 -0.0022838348 -0.0018332373 -0.0018062538 -0.0032120132 -343.73992 0 Loop time of 0.328079 on 1 procs for 702 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 = -343.738124275 -343.739923427 -343.739923427 Force two-norm initial, final = 0.737745 7.11358e-06 Force max component initial, final = 0.472859 3.97685e-06 Final line search alpha, max atom move = 1 3.97685e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2551 | 0.2551 | 0.2551 | 0.0 | 77.76 Neigh | 0.017685 | 0.017685 | 0.017685 | 0.0 | 5.39 Comm | 0.013716 | 0.013716 | 0.013716 | 0.0 | 4.18 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.05 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.20 Other | | 0.04074 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1312923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312923 -343.69267 -343.69267 207.60242 -178.98608 229.8979 571.89544 -343.69267 0 1313000 -343.69564 -343.69564 -9.1499728 -4.7557224 -11.947705 -10.746491 -343.69564 0 1313100 -343.69568 -343.69568 7.7273413 6.3060545 8.9771833 7.8987862 -343.69568 0 1313200 -343.69568 -343.69568 0.081240624 0.0032501187 -0.086933669 0.32740542 -343.69568 0 1313300 -343.69568 -343.69568 -0.0080189149 0.012782894 -0.061528299 0.02468866 -343.69568 0 1313400 -343.69568 -343.69568 -0.0010872502 -0.0068880657 0.0057820589 -0.0021557439 -343.69568 0 1313500 -343.69568 -343.69568 5.1767516e-05 -0.00017793019 0.000450096 -0.00011686326 -343.69568 0 1313537 -343.69568 -343.69568 1.4601581e-06 3.1408688e-05 5.1114922e-05 -7.8143136e-05 -343.69568 0 Loop time of 0.335769 on 1 procs for 614 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.692671757 -343.695684263 -343.695684263 Force two-norm initial, final = 0.82134 1.70816e-07 Force max component initial, final = 0.708247 9.67646e-08 Final line search alpha, max atom move = 1 9.67646e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25346 | 0.25346 | 0.25346 | 0.0 | 75.49 Neigh | 0.026104 | 0.026104 | 0.026104 | 0.0 | 7.77 Comm | 0.012984 | 0.012984 | 0.012984 | 0.0 | 3.87 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.05 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.16 Other | | 0.04251 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313537 -343.63097 -343.63097 204.09211 -110.85568 114.97967 608.15234 -343.63097 0 1313600 -343.63397 -343.63397 -11.958507 1.3155259 -26.988797 -10.202249 -343.63397 0 1313700 -343.63403 -343.63403 9.9041127 1.2464156 14.779088 13.686834 -343.63403 0 1313800 -343.63404 -343.63404 -0.87559523 -0.54463413 -1.0791892 -1.0029624 -343.63404 0 1313900 -343.63404 -343.63404 0.006010439 0.072515486 -0.052279462 -0.0022047076 -343.63404 0 1314000 -343.63404 -343.63404 0.008594798 -0.017045466 0.040421965 0.0024078952 -343.63404 0 1314100 -343.63404 -343.63404 0.00275347 0.0033469858 0.0026837783 0.0022296459 -343.63404 0 1314200 -343.63404 -343.63404 0.00010341407 0.00029488996 -0.00028235603 0.00029770828 -343.63404 0 1314248 -343.63404 -343.63404 6.7555198e-06 1.0323799e-05 1.2031654e-06 8.7395956e-06 -343.63404 0 Loop time of 0.61022 on 1 procs for 711 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.630966445 -343.63403978 -343.63403978 Force two-norm initial, final = 0.807482 1.40365e-07 Force max component initial, final = 0.753297 3.30047e-08 Final line search alpha, max atom move = 1 3.30047e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47292 | 0.47292 | 0.47292 | 0.0 | 77.50 Neigh | 0.038426 | 0.038426 | 0.038426 | 0.0 | 6.30 Comm | 0.016618 | 0.016618 | 0.016618 | 0.0 | 2.72 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.04 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.13 Other | | 0.08126 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314248 -343.55924 -343.55924 66.610421 -230.78309 -70.022116 500.63647 -343.55924 0 1314300 -343.56127 -343.56127 -27.067596 -76.981272 1.089486 -5.3110035 -343.56127 0 1314400 -343.56134 -343.56134 -3.1805054 -5.8660066 0.03292099 -3.7084307 -343.56134 0 1314500 -343.56135 -343.56135 0.042983908 -0.0072316841 0.037624915 0.098558494 -343.56135 0 1314600 -343.56135 -343.56135 0.015126139 -0.0029812069 -0.024756377 0.073116002 -343.56135 0 1314700 -343.56135 -343.56135 0.21691777 0.1595628 0.25120686 0.23998364 -343.56135 0 1314800 -343.56135 -343.56135 0.013048148 -0.0095905611 -0.012514941 0.061249947 -343.56135 0 1314900 -343.56135 -343.56135 0.055882393 0.05214062 0.066591346 0.048915214 -343.56135 0 1315000 -343.56135 -343.56135 0.00017375529 0.017654007 -0.0089564373 -0.0081763039 -343.56135 0 1315100 -343.56135 -343.56135 0.00017028834 -0.00038814705 0.00061072347 0.00028828859 -343.56135 0 1315200 -343.56135 -343.56135 1.910654e-05 1.67847e-05 1.2221195e-05 2.8313726e-05 -343.56135 0 1315300 -343.56135 -343.56135 2.4777617e-07 7.8381863e-07 -9.5603836e-07 9.1554823e-07 -343.56135 0 1315400 -343.56135 -343.56135 -1.1280601e-08 -6.5802604e-09 -1.2427969e-08 -1.4833573e-08 -343.56135 0 1315463 -343.56135 -343.56135 -5.4096967e-09 -5.8745975e-09 -5.5205704e-09 -4.8339222e-09 -343.56135 0 Loop time of 0.944959 on 1 procs for 1215 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.559244594 -343.56134925 -343.56134925 Force two-norm initial, final = 0.71022 1.20368e-11 Force max component initial, final = 0.620236 7.28014e-12 Final line search alpha, max atom move = 1 7.28014e-12 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75432 | 0.75432 | 0.75432 | 0.0 | 79.83 Neigh | 0.023917 | 0.023917 | 0.023917 | 0.0 | 2.53 Comm | 0.031066 | 0.031066 | 0.031066 | 0.0 | 3.29 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.04 Modify | 0.0015216 | 0.0015216 | 0.0015216 | 0.0 | 0.16 Other | | 0.1337 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1315463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315463 -343.48456 -343.48456 -79.969062 -392.41178 -199.92389 352.42849 -343.48456 0 1315500 -343.48558 -343.48558 21.069983 13.718352 29.452472 20.039125 -343.48558 0 1315600 -343.48564 -343.48564 -1.0750001 -1.9231147 -0.64225733 -0.65962822 -343.48564 0 1315700 -343.48564 -343.48564 -0.2373083 -0.28273771 -0.024413504 -0.40477369 -343.48564 0 1315800 -343.48565 -343.48565 -0.39047161 0.3658016 -0.35799601 -1.1792204 -343.48565 0 1315900 -343.48565 -343.48565 -0.067264603 -0.3236088 0.21038135 -0.088566363 -343.48565 0 1316000 -343.48565 -343.48565 0.0051753782 -0.16982376 0.156138 0.029211886 -343.48565 0 1316100 -343.48565 -343.48565 -0.057896764 0.15576393 0.03671894 -0.36617316 -343.48565 0 1316200 -343.48565 -343.48565 -0.0040535725 -0.0050403383 0.0054081927 -0.012528572 -343.48565 0 1316300 -343.48565 -343.48565 -0.00052654587 -0.00064766887 -0.0010174132 8.5444486e-05 -343.48565 0 1316400 -343.48565 -343.48565 -3.4052454e-05 -0.00017349672 -5.5944519e-05 0.00012728388 -343.48565 0 1316500 -343.48565 -343.48565 -1.5833654e-05 0.00032780796 -9.9639714e-05 -0.00027566921 -343.48565 0 1316600 -343.48565 -343.48565 2.4325934e-07 2.1619364e-07 1.6607011e-07 3.4751428e-07 -343.48565 0 1316700 -343.48565 -343.48565 -5.8290119e-09 8.4532608e-09 -1.5818592e-08 -1.0121704e-08 -343.48565 0 1316753 -343.48565 -343.48565 1.1362216e-09 2.62397e-09 2.0437275e-09 -1.2590329e-09 -343.48565 0 Loop time of 0.589674 on 1 procs for 1290 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 = -343.484562817 -343.485645948 -343.485645948 Force two-norm initial, final = 0.709219 7.82344e-12 Force max component initial, final = 0.486186 3.25174e-12 Final line search alpha, max atom move = 1 3.25174e-12 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47386 | 0.47386 | 0.47386 | 0.0 | 80.36 Neigh | 0.018743 | 0.018743 | 0.018743 | 0.0 | 3.18 Comm | 0.023365 | 0.023365 | 0.023365 | 0.0 | 3.96 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.06 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.19 Other | | 0.07219 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1316753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316753 -343.41373 -343.41373 -120.90416 -425.78479 -213.70713 276.77943 -343.41373 0 1316800 -343.41437 -343.41437 2.533101 2.3547512 3.3162691 1.9282828 -343.41437 0 1316900 -343.4144 -343.4144 -2.329541 -1.6569047 -3.367118 -1.9646002 -343.4144 0 1317000 -343.4144 -343.4144 0.7608081 0.65392145 1.4111589 0.2173439 -343.4144 0 1317100 -343.4144 -343.4144 0.26830312 0.22889509 0.42055151 0.15546275 -343.4144 0 1317200 -343.4144 -343.4144 -0.0074140932 0.021946145 0.014138126 -0.05832655 -343.4144 0 1317300 -343.4144 -343.4144 -0.0097294265 -0.0102859 -0.012467457 -0.0064349228 -343.4144 0 1317400 -343.4144 -343.4144 -3.3211231e-05 -6.7133525e-06 0.0007683263 -0.00086124664 -343.4144 0 1317500 -343.4144 -343.4144 -5.6136367e-08 1.3510871e-06 -1.4196241e-06 -9.9872136e-08 -343.4144 0 1317571 -343.4144 -343.4144 -1.3250844e-07 -1.5282583e-07 -1.4139409e-07 -1.033054e-07 -343.4144 0 Loop time of 0.436204 on 1 procs for 818 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.413727592 -343.414398892 -343.414398892 Force two-norm initial, final = 0.68884 2.89348e-10 Force max component initial, final = 0.527498 1.8937e-10 Final line search alpha, max atom move = 1 1.8937e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33877 | 0.33877 | 0.33877 | 0.0 | 77.66 Neigh | 0.015857 | 0.015857 | 0.015857 | 0.0 | 3.64 Comm | 0.014966 | 0.014966 | 0.014966 | 0.0 | 3.43 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.06 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.17 Other | | 0.06561 | | | 15.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1317571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317571 -343.35219 -343.35219 -96.421116 -355.27906 -177.12541 243.14112 -343.35219 0 1317600 -343.35266 -343.35266 -21.729993 -38.789743 25.920336 -52.320572 -343.35266 0 1317700 -343.35269 -343.35269 -1.5268639 -1.0085415 -5.65861 2.0865598 -343.35269 0 1317800 -343.3527 -343.3527 0.0055168844 -0.038471782 -0.084666167 0.1396886 -343.3527 0 1317900 -343.3527 -343.3527 -0.075457095 -0.0085862316 -0.19506425 -0.022720803 -343.3527 0 1318000 -343.3527 -343.3527 -0.0029241331 -0.0077416798 0.0013689085 -0.0023996278 -343.3527 0 1318057 -343.3527 -343.3527 -0.00034121634 0.0055320736 -0.0054199502 -0.0011357725 -343.3527 0 Loop time of 0.241008 on 1 procs for 486 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.352193186 -343.352697574 -343.352697574 Force two-norm initial, final = 0.582383 9.72967e-06 Force max component initial, final = 0.440104 6.854e-06 Final line search alpha, max atom move = 1 6.854e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19056 | 0.19056 | 0.19056 | 0.0 | 79.07 Neigh | 0.016995 | 0.016995 | 0.016995 | 0.0 | 7.05 Comm | 0.0089109 | 0.0089109 | 0.0089109 | 0.0 | 3.70 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.06 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.15 Other | | 0.02404 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1318057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318057 -343.30398 -343.30398 -59.407895 -254.22604 -131.1057 207.10805 -343.30398 0 1318100 -343.30431 -343.30431 -6.0442465 -0.22942859 -22.477446 4.5741352 -343.30431 0 1318200 -343.30433 -343.30433 -3.0939721 -5.1880412 -2.5969485 -1.4969267 -343.30433 0 1318300 -343.30433 -343.30433 0.15845107 0.33364589 -0.064433548 0.20614087 -343.30433 0 1318400 -343.30433 -343.30433 0.12695964 0.14822119 0.28137283 -0.0487151 -343.30433 0 1318500 -343.30433 -343.30433 0.00085946275 0.0015497399 -0.0023478701 0.0033765184 -343.30433 0 1318600 -343.30433 -343.30433 -1.9994679e-05 -1.6400432e-05 -2.4651346e-05 -1.8932259e-05 -343.30433 0 1318700 -343.30433 -343.30433 -3.2033362e-08 -5.7105893e-07 4.4054976e-07 3.4409087e-08 -343.30433 0 1318725 -343.30433 -343.30433 4.3128794e-08 4.0299443e-08 3.7153307e-08 5.1933633e-08 -343.30433 0 Loop time of 0.317848 on 1 procs for 668 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 = -343.303975215 -343.30432939 -343.30432939 Force two-norm initial, final = 0.442893 9.85929e-11 Force max component initial, final = 0.314899 6.4314e-11 Final line search alpha, max atom move = 1 6.4314e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24507 | 0.24507 | 0.24507 | 0.0 | 77.10 Neigh | 0.019856 | 0.019856 | 0.019856 | 0.0 | 6.25 Comm | 0.013053 | 0.013053 | 0.013053 | 0.0 | 4.11 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.06 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.18 Other | | 0.03912 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1318725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318725 -343.27302 -343.27302 -21.770561 -141.82189 -76.452991 152.9632 -343.27302 0 1318800 -343.27322 -343.27322 0.32493125 -9.0352337 1.027253 8.9827745 -343.27322 0 1318900 -343.27322 -343.27322 0.76925974 0.70829573 1.3067698 0.29271365 -343.27322 0 1319000 -343.27322 -343.27322 0.088827698 -0.38067019 0.75380129 -0.106648 -343.27322 0 1319100 -343.27322 -343.27322 0.60150359 0.020730386 0.59923994 1.1845405 -343.27322 0 1319200 -343.27322 -343.27322 0.047318707 0.060458124 -0.076702902 0.1582009 -343.27322 0 1319291 -343.27322 -343.27322 -0.026701929 -0.058265859 0.0027322047 -0.024572132 -343.27322 0 Loop time of 0.344178 on 1 procs for 566 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.273024634 -343.273222308 -343.273222308 Force two-norm initial, final = 0.280156 0.000123319 Force max component initial, final = 0.189461 7.21739e-05 Final line search alpha, max atom move = 1 7.21739e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29032 | 0.29032 | 0.29032 | 0.0 | 84.35 Neigh | 0.01217 | 0.01217 | 0.01217 | 0.0 | 3.54 Comm | 0.010595 | 0.010595 | 0.010595 | 0.0 | 3.08 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.05 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.14 Other | | 0.03046 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319291 -343.26209 -343.26209 -1.8789329 -43.223281 -24.724171 62.310653 -343.26209 0 1319300 -343.26213 -343.26213 -10.707599 -8.7741921 -28.571636 5.2230316 -343.26213 0 1319400 -343.26215 -343.26215 -1.10695 -0.75107825 -1.6945958 -0.87517595 -343.26215 0 1319500 -343.26215 -343.26215 -0.092789422 -0.1194711 -0.13258518 -0.026311985 -343.26215 0 1319600 -343.26215 -343.26215 -0.041828278 -0.086109616 -0.040293226 0.00091800677 -343.26215 0 1319700 -343.26215 -343.26215 -0.00017893725 -0.00065311112 -0.0044611415 0.0045774409 -343.26215 0 1319798 -343.26215 -343.26215 -3.9708435e-05 0.00078659566 0.0011736009 -0.0020793218 -343.26215 0 Loop time of 0.205102 on 1 procs for 507 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 = -343.262085113 -343.262148871 -343.262148871 Force two-norm initial, final = 0.10333 3.14001e-06 Force max component initial, final = 0.0771776 2.57533e-06 Final line search alpha, max atom move = 1 2.57533e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1666 | 0.1666 | 0.1666 | 0.0 | 81.23 Neigh | 0.0031402 | 0.0031402 | 0.0031402 | 0.0 | 1.53 Comm | 0.0083389 | 0.0083389 | 0.0083389 | 0.0 | 4.07 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.16 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.22 Other | | 0.02624 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1319798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319798 -343.27186 -343.27186 1.6129538 37.566272 21.390297 -54.117708 -343.27186 0 1319800 -343.27187 -343.27187 94.356864 78.379721 107.08519 97.605682 -343.27187 0 1319900 -343.27192 -343.27192 -0.18468131 -1.129156 -0.19957835 0.77469045 -343.27192 0 1320000 -343.27192 -343.27192 0.37176825 -0.080523834 1.6509849 -0.45515629 -343.27192 0 1320100 -343.27192 -343.27192 0.088187181 0.066921751 0.078210844 0.11942895 -343.27192 0 1320200 -343.27192 -343.27192 -0.082135294 -0.076855465 0.33270127 -0.50225168 -343.27192 0 1320300 -343.27192 -343.27192 -0.018293956 0.037292178 0.041908792 -0.13408284 -343.27192 0 1320400 -343.27192 -343.27192 0.0095950516 -0.013186451 -0.015207458 0.057179064 -343.27192 0 1320500 -343.27192 -343.27192 -0.016097854 -0.020714731 -0.0087461309 -0.0188327 -343.27192 0 1320600 -343.27192 -343.27192 0.0021800368 0.0023113829 0.00041738107 0.0038113464 -343.27192 0 1320700 -343.27192 -343.27192 2.3632255e-06 4.7586533e-05 -3.2542427e-05 -7.9544284e-06 -343.27192 0 1320754 -343.27192 -343.27192 1.3898078e-06 -1.1771644e-06 6.257897e-07 4.7207982e-06 -343.27192 0 Loop time of 0.426883 on 1 procs for 956 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.271859962 -343.271916652 -343.271916652 Force two-norm initial, final = 0.0903357 9.49694e-09 Force max component initial, final = 0.06703 5.84737e-09 Final line search alpha, max atom move = 1 5.84737e-09 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34059 | 0.34059 | 0.34059 | 0.0 | 79.78 Neigh | 0.0045373 | 0.0045373 | 0.0045373 | 0.0 | 1.06 Comm | 0.02957 | 0.02957 | 0.02957 | 0.0 | 6.93 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.06 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.19 Other | | 0.05112 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1320754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320754 -343.30164 -343.30164 19.358979 131.67613 71.708514 -145.3077 -343.30164 0 1320800 -343.30182 -343.30182 -1.2177431 -3.3711208 -2.8749811 2.5928726 -343.30182 0 1320900 -343.30183 -343.30183 -0.49195251 0.25184105 -2.0958247 0.36812611 -343.30183 0 1321000 -343.30183 -343.30183 0.064381866 0.08482067 0.018393935 0.089930994 -343.30183 0 1321100 -343.30183 -343.30183 0.0038157936 0.0077146339 0.0050139466 -0.0012811997 -343.30183 0 1321200 -343.30183 -343.30183 0.0005213037 0.00044619452 0.00070698091 0.00041073566 -343.30183 0 1321300 -343.30183 -343.30183 -5.0507376e-06 -2.2609013e-06 -5.1434493e-06 -7.7478622e-06 -343.30183 0 1321400 -343.30183 -343.30183 -9.5799844e-09 -1.6596739e-07 -5.9008044e-08 1.9623548e-07 -343.30183 0 1321445 -343.30183 -343.30183 6.5400311e-07 6.7036288e-07 3.8753685e-07 9.041096e-07 -343.30183 0 Loop time of 0.301628 on 1 procs for 691 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 = -343.301643897 -343.301827712 -343.301827712 Force two-norm initial, final = 0.263514 1.47577e-09 Force max component initial, final = 0.179977 1.11996e-09 Final line search alpha, max atom move = 1 1.11996e-09 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24402 | 0.24402 | 0.24402 | 0.0 | 80.90 Neigh | 0.008213 | 0.008213 | 0.008213 | 0.0 | 2.72 Comm | 0.0115 | 0.0115 | 0.0115 | 0.0 | 3.81 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.06 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.19 Other | | 0.03714 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1321445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321445 -343.34887 -343.34887 58.427345 241.76782 127.64361 -194.1294 -343.34887 0 1321500 -343.34918 -343.34918 -0.34282707 -1.8687175 -6.1140142 6.9542505 -343.34918 0 1321600 -343.3492 -343.3492 -0.5130229 0.2325883 -2.7879937 1.0163367 -343.3492 0 1321700 -343.3492 -343.3492 -0.10200985 -0.25140064 0.089552081 -0.14418097 -343.3492 0 1321786 -343.3492 -343.3492 -0.046077466 -0.033308581 -0.067459188 -0.037464629 -343.3492 0 Loop time of 0.169938 on 1 procs for 341 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.34887005 -343.349195387 -343.349195387 Force two-norm initial, final = 0.420535 0.000115955 Force max component initial, final = 0.299455 8.35546e-05 Final line search alpha, max atom move = 1 8.35546e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12947 | 0.12947 | 0.12947 | 0.0 | 76.19 Neigh | 0.012935 | 0.012935 | 0.012935 | 0.0 | 7.61 Comm | 0.00699 | 0.00699 | 0.00699 | 0.0 | 4.11 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.08 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.19 Other | | 0.02007 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1321786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321786 -343.40965 -343.40965 99.86091 343.97935 175.43684 -219.83346 -343.40965 0 1321800 -343.41004 -343.41004 -69.462559 -108.42436 -65.81546 -34.147859 -343.41004 0 1321900 -343.41009 -343.41009 -4.2002552 -7.3391858 3.2590867 -8.5206663 -343.41009 0 1322000 -343.4101 -343.4101 0.38414236 0.49562562 0.89177219 -0.23497072 -343.4101 0 1322100 -343.4101 -343.4101 0.062357037 0.22823037 -0.027517852 -0.013641408 -343.4101 0 1322200 -343.4101 -343.4101 0.047163613 0.05317901 0.039743811 0.048568018 -343.4101 0 1322300 -343.4101 -343.4101 0.00088724529 0.00088375672 0.00091387522 0.00086410394 -343.4101 0 1322400 -343.4101 -343.4101 0.0010453494 0.00063673655 0.001357476 0.0011418357 -343.4101 0 1322500 -343.4101 -343.4101 0.00015611443 0.00016711328 0.0001229518 0.00017827822 -343.4101 0 1322600 -343.4101 -343.4101 -2.7835034e-09 3.3662693e-09 -1.359826e-08 1.8814804e-09 -343.4101 0 1322695 -343.4101 -343.4101 -1.4651875e-09 -1.9536207e-09 -3.8252941e-09 1.3833522e-09 -343.4101 0 Loop time of 0.446284 on 1 procs for 909 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.409651069 -343.410096881 -343.410096881 Force two-norm initial, final = 0.555528 5.99582e-12 Force max component initial, final = 0.426073 4.73835e-12 Final line search alpha, max atom move = 1 4.73835e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34323 | 0.34323 | 0.34323 | 0.0 | 76.91 Neigh | 0.015802 | 0.015802 | 0.015802 | 0.0 | 3.54 Comm | 0.016817 | 0.016817 | 0.016817 | 0.0 | 3.77 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.05 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.18 Other | | 0.0694 | | | 15.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1322695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322695 -343.48011 -343.48011 128.04279 414.3392 212.91007 -243.12089 -343.48011 0 1322700 -343.48031 -343.48031 47.418001 59.753826 213.72841 -131.22823 -343.48031 0 1322800 -343.48068 -343.48068 8.7263106 16.081483 6.5386756 3.5587731 -343.48068 0 1322900 -343.48068 -343.48068 -0.20202968 -0.48418296 -0.13134417 0.0094380836 -343.48068 0 1323000 -343.48068 -343.48068 -0.020413533 -0.01708156 -0.037974611 -0.0061844278 -343.48068 0 1323100 -343.48068 -343.48068 -0.00026655021 -0.00012911687 -0.00039164321 -0.00027889056 -343.48068 0 1323200 -343.48068 -343.48068 6.9719932e-09 6.1073962e-08 4.79636e-08 -8.8121583e-08 -343.48068 0 1323300 -343.48068 -343.48068 -3.5407299e-08 -6.9233445e-08 -3.3519379e-08 -3.469074e-09 -343.48068 0 1323309 -343.48068 -343.48068 -1.1577132e-09 -1.1938089e-08 1.3134878e-09 7.1514617e-09 -343.48068 0 Loop time of 0.372752 on 1 procs for 614 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.480109773 -343.48068328 -343.48068328 Force two-norm initial, final = 0.656357 3.08064e-11 Force max component initial, final = 0.513267 1.47858e-11 Final line search alpha, max atom move = 1 1.47858e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27384 | 0.27384 | 0.27384 | 0.0 | 73.46 Neigh | 0.030964 | 0.030964 | 0.030964 | 0.0 | 8.31 Comm | 0.012041 | 0.012041 | 0.012041 | 0.0 | 3.23 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.05 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.15 Other | | 0.05518 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323309 -343.55505 -343.55505 89.965606 376.14553 202.5772 -308.82592 -343.55505 0 1323400 -343.55593 -343.55593 1.9300526 0.95577594 0.16572545 4.6686563 -343.55593 0 1323500 -343.55595 -343.55595 0.65326463 -0.3894773 1.8403377 0.5089335 -343.55595 0 1323600 -343.55595 -343.55595 0.33091365 0.45922629 0.038991487 0.49452318 -343.55595 0 1323700 -343.55595 -343.55595 0.18510857 0.18167698 0.20547512 0.16817361 -343.55595 0 1323800 -343.55595 -343.55595 0.00013651861 -0.0051796903 0.0028243658 0.0027648803 -343.55595 0 1323900 -343.55595 -343.55595 3.8348659e-05 -6.5397429e-05 1.9844875e-05 0.00016059853 -343.55595 0 1323987 -343.55595 -343.55595 -1.1628288e-06 -4.3411863e-06 7.1948359e-07 1.3321619e-07 -343.55595 0 Loop time of 0.377272 on 1 procs for 678 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.555047777 -343.555949151 -343.555949151 Force two-norm initial, final = 0.66207 7.03281e-09 Force max component initial, final = 0.466007 5.37724e-09 Final line search alpha, max atom move = 1 5.37724e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29165 | 0.29165 | 0.29165 | 0.0 | 77.31 Neigh | 0.017361 | 0.017361 | 0.017361 | 0.0 | 4.60 Comm | 0.013794 | 0.013794 | 0.013794 | 0.0 | 3.66 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.05 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.19 Other | | 0.05355 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1323987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323987 -343.62663 -343.62663 -47.339069 206.7005 88.823248 -437.54095 -343.62663 0 1324000 -343.62809 -343.62809 -16.134381 -107.85431 -56.525278 115.97645 -343.62809 0 1324100 -343.62834 -343.62834 4.8549777 10.550466 4.2284056 -0.21393848 -343.62834 0 1324200 -343.62834 -343.62834 -0.39873422 -0.082099642 0.017806364 -1.1319094 -343.62834 0 1324300 -343.62834 -343.62834 0.47651689 0.31747287 0.57412298 0.53795481 -343.62834 0 1324400 -343.62834 -343.62834 0.01130846 0.0086802054 0.014416775 0.010828399 -343.62834 0 1324428 -343.62834 -343.62834 0.0094495309 0.011252545 0.012936536 0.0041595122 -343.62834 0 Loop time of 0.228037 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.626632857 -343.62834283 -343.62834283 Force two-norm initial, final = 0.628547 2.4301e-05 Force max component initial, final = 0.542117 1.60275e-05 Final line search alpha, max atom move = 1 1.60275e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16716 | 0.16716 | 0.16716 | 0.0 | 73.31 Neigh | 0.021982 | 0.021982 | 0.021982 | 0.0 | 9.64 Comm | 0.010413 | 0.010413 | 0.010413 | 0.0 | 4.57 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.06 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.21 Other | | 0.02787 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 1324428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324428 -343.68722 -343.68722 -169.8336 88.934276 -68.155832 -530.27925 -343.68722 0 1324500 -343.68968 -343.68968 8.126468 31.570216 -14.290318 7.0995066 -343.68968 0 1324600 -343.68971 -343.68971 1.4098253 5.6278166 -6.6866101 5.2882695 -343.68971 0 1324700 -343.68972 -343.68972 -0.038453688 -0.081284351 0.20394976 -0.23802647 -343.68972 0 1324800 -343.68972 -343.68972 0.046520387 0.034683051 0.051709231 0.053168878 -343.68972 0 1324900 -343.68972 -343.68972 1.8755211e-05 -0.0011344685 -0.0010521097 0.0022428438 -343.68972 0 1325000 -343.68972 -343.68972 1.8173967e-06 1.9654401e-06 1.1997873e-06 2.2869628e-06 -343.68972 0 1325100 -343.68972 -343.68972 -5.7073696e-10 1.0165785e-09 -3.3231004e-09 5.9431102e-10 -343.68972 0 1325178 -343.68972 -343.68972 1.1330287e-09 1.8623917e-09 -1.0984167e-09 2.6351112e-09 -343.68972 0 Loop time of 0.383923 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.68721788 -343.689717063 -343.689717063 Force two-norm initial, final = 0.695738 4.6444e-12 Force max component initial, final = 0.656999 3.26519e-12 Final line search alpha, max atom move = 1 3.26519e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29287 | 0.29287 | 0.29287 | 0.0 | 76.28 Neigh | 0.024165 | 0.024165 | 0.024165 | 0.0 | 6.29 Comm | 0.016516 | 0.016516 | 0.016516 | 0.0 | 4.30 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.07 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.21 Other | | 0.04927 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325178 -343.7315 -343.7315 -173.81366 161.8385 -178.00881 -505.27068 -343.7315 0 1325200 -343.73374 -343.73374 92.090356 50.773658 97.882943 127.61447 -343.73374 0 1325300 -343.73396 -343.73396 -1.0396426 -1.8497279 -1.2706105 0.0014106695 -343.73396 0 1325400 -343.73397 -343.73397 0.16491919 0.070952144 -0.53451341 0.95831884 -343.73397 0 1325500 -343.73397 -343.73397 -0.54812615 -0.59428689 0.080814762 -1.1309063 -343.73397 0 1325600 -343.73397 -343.73397 0.1048486 0.067217509 0.099333712 0.14799457 -343.73397 0 1325700 -343.73397 -343.73397 0.0084173476 0.0052952755 0.010631658 0.0093251096 -343.73397 0 1325800 -343.73397 -343.73397 0.013719569 0.020777938 0.0086607145 0.011720056 -343.73397 0 1325900 -343.73397 -343.73397 -6.3631808e-05 -0.00054698967 0.00054778619 -0.00019169195 -343.73397 0 1326000 -343.73397 -343.73397 -5.2141869e-07 1.9599209e-07 -2.3514326e-06 5.9118445e-07 -343.73397 0 1326096 -343.73397 -343.73397 -8.3649273e-08 -3.923511e-08 -3.7313238e-08 -1.7439947e-07 -343.73397 0 Loop time of 0.418983 on 1 procs for 918 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.731503082 -343.733969413 -343.733969413 Force two-norm initial, final = 0.714575 3.13212e-10 Force max component initial, final = 0.625916 2.16058e-10 Final line search alpha, max atom move = 1 2.16058e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32428 | 0.32428 | 0.32428 | 0.0 | 77.40 Neigh | 0.025136 | 0.025136 | 0.025136 | 0.0 | 6.00 Comm | 0.01755 | 0.01755 | 0.01755 | 0.0 | 4.19 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.06 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.18 Other | | 0.05099 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1326096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326096 -343.75478 -343.75478 -63.352239 376.34815 -203.41391 -362.99096 -343.75478 0 1326100 -343.75505 -343.75505 133.49912 115.45022 156.63486 128.41229 -343.75505 0 1326200 -343.75632 -343.75632 7.3997243 0.57967898 8.8253557 12.794138 -343.75632 0 1326300 -343.75633 -343.75633 -0.67949458 -2.6771376 1.4889863 -0.85033245 -343.75633 0 1326400 -343.75633 -343.75633 0.35651585 -0.055691904 0.51002118 0.61521827 -343.75633 0 1326500 -343.75633 -343.75633 -0.00054359693 -0.0070574063 0.0051251678 0.00030144774 -343.75633 0 1326600 -343.75633 -343.75633 0.00019698705 -0.0004535248 0.00049130773 0.00055317821 -343.75633 0 1326700 -343.75633 -343.75633 1.3000244e-05 1.6532111e-05 2.014821e-05 2.3204113e-06 -343.75633 0 1326712 -343.75633 -343.75633 4.6011549e-07 1.170487e-06 4.0704988e-07 -1.9719038e-07 -343.75633 0 Loop time of 0.305278 on 1 procs for 616 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.754775353 -343.756331429 -343.756331429 Force two-norm initial, final = 0.706149 2.07667e-09 Force max component initial, final = 0.466125 1.44879e-09 Final line search alpha, max atom move = 1 1.44879e-09 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23508 | 0.23508 | 0.23508 | 0.0 | 77.01 Neigh | 0.019432 | 0.019432 | 0.019432 | 0.0 | 6.37 Comm | 0.01287 | 0.01287 | 0.01287 | 0.0 | 4.22 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.06 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.17 Other | | 0.03718 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1326712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326712 -343.755 -343.755 13.734784 431.35043 -179.51898 -210.62709 -343.755 0 1326800 -343.75566 -343.75566 -2.6986985 -5.0835107 -1.8415356 -1.1710491 -343.75566 0 1326900 -343.75567 -343.75567 0.2959746 0.43086687 -0.19034065 0.64739759 -343.75567 0 1327000 -343.75567 -343.75567 -0.056582802 0.078311293 -0.24706829 -0.00099141124 -343.75567 0 1327100 -343.75567 -343.75567 -0.00015031418 0.00049224671 0.0005624808 -0.0015056701 -343.75567 0 1327178 -343.75567 -343.75567 2.3044906e-07 6.8723535e-05 -0.00011636397 4.8331784e-05 -343.75567 0 Loop time of 0.246514 on 1 procs for 466 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.755001112 -343.755674888 -343.755674888 Force two-norm initial, final = 0.638593 2.72364e-07 Force max component initial, final = 0.534201 1.4416e-07 Final line search alpha, max atom move = 1 1.4416e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18703 | 0.18703 | 0.18703 | 0.0 | 75.87 Neigh | 0.019981 | 0.019981 | 0.019981 | 0.0 | 8.11 Comm | 0.0095093 | 0.0095093 | 0.0095093 | 0.0 | 3.86 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.05 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.18 Other | | 0.02943 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1327178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327178 -343.74007 -343.74007 56.785234 299.276 -130.15879 1.2384915 -343.74007 0 1327200 -343.74037 -343.74037 18.171387 12.623377 12.15549 29.735294 -343.74037 0 1327300 -343.7404 -343.7404 -0.56898652 1.3424008 -2.6036976 -0.44566271 -343.7404 0 1327400 -343.74041 -343.74041 0.50756309 0.14571037 1.0654151 0.31156385 -343.74041 0 1327500 -343.74041 -343.74041 0.62475862 0.89484888 -0.13532325 1.1147502 -343.74041 0 1327600 -343.74041 -343.74041 0.21238437 0.59102604 0.68470109 -0.63857402 -343.74041 0 1327700 -343.74041 -343.74041 -0.059459418 -0.084467065 0.075091603 -0.16900279 -343.74041 0 1327800 -343.74041 -343.74041 0.1095664 0.17052476 0.046331916 0.11184252 -343.74041 0 1327900 -343.74041 -343.74041 -0.0006865488 -0.00032877022 0.0020678928 -0.003798769 -343.74041 0 1328000 -343.74041 -343.74041 -0.00034097146 -0.00025443294 -0.00040569292 -0.00036278851 -343.74041 0 1328066 -343.74041 -343.74041 -1.8948656e-05 4.2771052e-05 -6.085911e-05 -3.8757909e-05 -343.74041 0 Loop time of 0.398038 on 1 procs for 888 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 = -343.740071096 -343.740408576 -343.740408576 Force two-norm initial, final = 0.407517 1.04535e-07 Force max component initial, final = 0.370631 7.5392e-08 Final line search alpha, max atom move = 1 7.5392e-08 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.314 | 0.314 | 0.314 | 0.0 | 78.89 Neigh | 0.0164 | 0.0164 | 0.0164 | 0.0 | 4.12 Comm | 0.016706 | 0.016706 | 0.016706 | 0.0 | 4.20 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.09 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.22 Other | | 0.04969 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1328066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328066 -343.7222 -343.7222 70.544811 94.674057 -99.218701 216.17908 -343.7222 0 1328100 -343.72293 -343.72293 -9.216174 -12.068795 -4.6965438 -10.883184 -343.72293 0 1328200 -343.72296 -343.72296 -3.9005911 -11.963919 3.5248839 -3.262738 -343.72296 0 1328300 -343.72297 -343.72297 0.073181497 0.10073072 -0.37463165 0.49344542 -343.72297 0 1328400 -343.72297 -343.72297 0.018669533 0.12155227 -0.07282488 0.0072812073 -343.72297 0 1328500 -343.72297 -343.72297 -0.064026827 -0.053179128 -0.080457917 -0.058443435 -343.72297 0 1328600 -343.72297 -343.72297 0.0010244018 0.003832962 -0.00046402296 -0.00029573371 -343.72297 0 1328700 -343.72297 -343.72297 1.4144377e-06 2.8992887e-06 -3.9504536e-06 5.294478e-06 -343.72297 0 1328800 -343.72297 -343.72297 -1.4082688e-08 -2.1279293e-07 -4.4630782e-07 6.1685269e-07 -343.72297 0 1328900 -343.72297 -343.72297 1.9943421e-09 -1.7410173e-08 -1.0258688e-09 2.4419068e-08 -343.72297 0 1328945 -343.72297 -343.72297 -9.8790867e-10 -1.3313872e-09 -6.4721016e-10 -9.8512861e-10 -343.72297 0 Loop time of 0.421197 on 1 procs for 879 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.722195434 -343.722968654 -343.722968654 Force two-norm initial, final = 0.332366 3.65194e-12 Force max component initial, final = 0.267739 1.64894e-12 Final line search alpha, max atom move = 1 1.64894e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32883 | 0.32883 | 0.32883 | 0.0 | 78.07 Neigh | 0.018466 | 0.018466 | 0.018466 | 0.0 | 4.38 Comm | 0.017321 | 0.017321 | 0.017321 | 0.0 | 4.11 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.06 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.20 Other | | 0.0555 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328945 -343.69808 -343.69808 10.119912 -189.7144 -95.945656 316.01979 -343.69808 0 1329000 -343.6992 -343.6992 4.6210873 4.0523435 5.5741547 4.2367637 -343.6992 0 1329100 -343.69924 -343.69924 -1.462163 -1.7134537 -0.44192618 -2.2311091 -343.69924 0 1329200 -343.69924 -343.69924 0.067319858 0.12426243 0.49015248 -0.41245534 -343.69924 0 1329300 -343.69924 -343.69924 -0.028842982 -0.027702015 -0.028044866 -0.030782066 -343.69924 0 1329341 -343.69924 -343.69924 -0.003059275 -0.0039820247 -0.0039431102 -0.0012526899 -343.69924 0 Loop time of 0.237104 on 1 procs for 396 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.698083964 -343.699242189 -343.699242189 Force two-norm initial, final = 0.488089 7.1473e-06 Force max component initial, final = 0.391426 4.93332e-06 Final line search alpha, max atom move = 1 4.93332e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18328 | 0.18328 | 0.18328 | 0.0 | 77.30 Neigh | 0.022711 | 0.022711 | 0.022711 | 0.0 | 9.58 Comm | 0.0085015 | 0.0085015 | 0.0085015 | 0.0 | 3.59 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.04 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.14 Other | | 0.02219 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1329341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329341 -343.65146 -343.65146 -34.961346 -396.76271 -101.64138 393.52005 -343.65146 0 1329400 -343.65302 -343.65302 -17.50373 -31.505531 -6.3831465 -14.622513 -343.65302 0 1329500 -343.65305 -343.65305 -0.20988573 0.012279805 0.85423197 -1.496169 -343.65305 0 1329600 -343.65305 -343.65305 -0.18966815 -0.11647618 -0.26495409 -0.18757419 -343.65305 0 1329700 -343.65305 -343.65305 0.074433718 0.049699486 0.078658662 0.094943007 -343.65305 0 1329800 -343.65305 -343.65305 0.0016663648 0.013705045 -0.014009049 0.0053030989 -343.65305 0 1329900 -343.65305 -343.65305 0.00068425814 -0.0015697109 0.0036329957 -1.0510372e-05 -343.65305 0 1330000 -343.65305 -343.65305 1.7150598e-05 -8.3147642e-06 -9.4235617e-06 6.9190121e-05 -343.65305 0 1330025 -343.65305 -343.65305 -2.26966e-05 8.3120897e-05 -0.00016356401 1.2353312e-05 -343.65305 0 Loop time of 0.44489 on 1 procs for 684 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.651461608 -343.653050909 -343.653050909 Force two-norm initial, final = 0.719729 2.40842e-07 Force max component initial, final = 0.491439 2.02569e-07 Final line search alpha, max atom move = 1 2.02569e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31696 | 0.31696 | 0.31696 | 0.0 | 71.24 Neigh | 0.073498 | 0.073498 | 0.073498 | 0.0 | 16.52 Comm | 0.013844 | 0.013844 | 0.013844 | 0.0 | 3.11 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.04 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.14 Other | | 0.03976 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1330025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330025 -343.57607 -343.57607 14.129254 -389.54634 -100.63699 532.5711 -343.57607 0 1330100 -343.57853 -343.57853 -2.8442455 -0.29512867 -8.3144961 0.07688813 -343.57853 0 1330200 -343.57856 -343.57856 6.7028533 -4.7180672 8.3550855 16.471542 -343.57856 0 1330300 -343.57856 -343.57856 -1.1227094 1.0803375 -2.0227143 -2.4257514 -343.57856 0 1330400 -343.57856 -343.57856 -0.04088535 -0.052857907 -0.035675429 -0.034122713 -343.57856 0 1330500 -343.57856 -343.57856 0.00028718255 0.0016352347 -0.0025094457 0.0017357586 -343.57856 0 1330570 -343.57856 -343.57856 0.00010908374 3.391227e-06 8.7972004e-05 0.00023588799 -343.57856 0 Loop time of 0.255971 on 1 procs for 545 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 = -343.576073889 -343.578564156 -343.578564156 Force two-norm initial, final = 0.848972 3.12835e-07 Force max component initial, final = 0.659614 2.92045e-07 Final line search alpha, max atom move = 1 2.92045e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18995 | 0.18995 | 0.18995 | 0.0 | 74.21 Neigh | 0.0237 | 0.0237 | 0.0237 | 0.0 | 9.26 Comm | 0.011358 | 0.011358 | 0.011358 | 0.0 | 4.44 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.05 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.19 Other | | 0.03035 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 93 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330570 -343.48221 -343.48221 32.240879 -384.28844 -118.99239 600.00347 -343.48221 0 1330600 -343.48495 -343.48495 7.1052355 -38.580326 33.833988 26.062044 -343.48495 0 1330700 -343.48511 -343.48511 3.0008416 10.863527 2.0085681 -3.8695704 -343.48511 0 1330770 -343.48511 -343.48511 -0.12607145 -0.40429075 0.1884346 -0.16235819 -343.48511 0 Loop time of 0.118833 on 1 procs for 200 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -343.482206413 -343.485111598 -343.485111598 Force two-norm initial, final = 0.918667 0.00088867 Force max component initial, final = 0.743122 0.000500934 Final line search alpha, max atom move = 0.015625 7.82709e-06 Iterations, force evaluations = 200 415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080626 | 0.080626 | 0.080626 | 0.0 | 67.85 Neigh | 0.019643 | 0.019643 | 0.019643 | 0.0 | 16.53 Comm | 0.0058472 | 0.0058472 | 0.0058472 | 0.0 | 4.92 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.06 Modify | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.16 Other | | 0.01247 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330770 -343.53738 -343.53738 52.504493 12.344998 386.62175 -241.45327 -343.53738 0 1330800 -343.53788 -343.53788 -29.917431 3.6316264 12.116613 -105.50053 -343.53788 0 1330900 -343.53792 -343.53792 2.7750133 1.7543036 2.4680216 4.1027146 -343.53792 0 1331000 -343.53792 -343.53792 0.67368052 0.7528019 0.96448476 0.3037549 -343.53792 0 1331100 -343.53792 -343.53792 0.029297155 -0.30496877 -0.085963816 0.47882405 -343.53792 0 1331200 -343.53792 -343.53792 -0.0013594325 0.0015347221 -0.0046433111 -0.00096970852 -343.53792 0 1331300 -343.53792 -343.53792 -5.1762463e-05 -6.2307721e-05 -6.1570369e-05 -3.1409299e-05 -343.53792 0 1331400 -343.53792 -343.53792 -4.8020466e-08 2.9480949e-07 2.7951819e-08 -4.668227e-07 -343.53792 0 1331500 -343.53792 -343.53792 -1.2952891e-09 -4.4245999e-10 -2.3093816e-09 -1.1340257e-09 -343.53792 0 1331555 -343.53792 -343.53792 1.387194e-09 4.4615984e-09 -7.8607122e-10 4.8605484e-10 -343.53792 0 Loop time of 0.340407 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 = -343.537376061 -343.537923135 -343.537923135 Force two-norm initial, final = 0.57052 6.26761e-12 Force max component initial, final = 0.478855 5.52681e-12 Final line search alpha, max atom move = 1 5.52681e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26928 | 0.26928 | 0.26928 | 0.0 | 79.10 Neigh | 0.015485 | 0.015485 | 0.015485 | 0.0 | 4.55 Comm | 0.013556 | 0.013556 | 0.013556 | 0.0 | 3.98 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.07 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.18 Other | | 0.04126 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1331555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331555 -343.44471 -343.44471 3.7657587 -378.75829 -154.80915 544.86471 -343.44471 0 1331600 -343.44696 -343.44696 -25.166947 -24.25293 -2.8735849 -48.374325 -343.44696 0 1331700 -343.44706 -343.44706 2.1116275 3.4623746 -1.1841529 4.0566607 -343.44706 0 1331800 -343.44707 -343.44707 -0.47694618 -1.6242223 -1.5389408 1.7323246 -343.44707 0 1331900 -343.44707 -343.44707 -0.18140651 -0.033470886 -0.00092030152 -0.50982836 -343.44707 0 1332000 -343.44707 -343.44707 -0.015807568 -0.027591613 -0.047677929 0.027846838 -343.44707 0 1332100 -343.44707 -343.44707 -0.0093867502 -0.014421278 -0.02019563 0.0064566574 -343.44707 0 1332200 -343.44707 -343.44707 -0.001884555 0.0050502903 -0.0080953542 -0.0026086011 -343.44707 0 1332300 -343.44707 -343.44707 0.00032979241 -0.0022016981 0.0026056193 0.00058545603 -343.44707 0 1332400 -343.44707 -343.44707 -2.6198464e-09 -2.3297753e-08 7.5204514e-09 7.9177627e-09 -343.44707 0 1332442 -343.44707 -343.44707 1.092449e-08 2.8224024e-08 6.052881e-08 -5.5979363e-08 -343.44707 0 Loop time of 0.576016 on 1 procs for 887 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.44471355 -343.447072133 -343.447072133 Force two-norm initial, final = 0.864231 1.11645e-10 Force max component initial, final = 0.674886 7.49758e-11 Final line search alpha, max atom move = 1 7.49758e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44676 | 0.44676 | 0.44676 | 0.0 | 77.56 Neigh | 0.032541 | 0.032541 | 0.032541 | 0.0 | 5.65 Comm | 0.042994 | 0.042994 | 0.042994 | 0.0 | 7.46 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.04 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.16 Other | | 0.05259 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1332442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332442 -343.35601 -343.35601 -35.922461 -422.45049 -176.11826 490.80137 -343.35601 0 1332500 -343.35781 -343.35781 2.6738464 1.3472532 2.1611415 4.5131446 -343.35781 0 1332600 -343.35787 -343.35787 7.6978028 8.5309751 6.1975793 8.364854 -343.35787 0 1332700 -343.35787 -343.35787 -0.044630245 -0.22701773 0.084844349 0.0082826415 -343.35787 0 1332800 -343.35787 -343.35787 0.10737042 -0.063112786 0.37371034 0.011513703 -343.35787 0 1332900 -343.35787 -343.35787 0.099222042 0.23935485 -0.062311631 0.12062291 -343.35787 0 1333000 -343.35787 -343.35787 0.0061886653 0.0026969186 0.0049342142 0.010934863 -343.35787 0 1333100 -343.35787 -343.35787 0.00040757048 -0.00035287195 0.00096634356 0.00060923984 -343.35787 0 1333200 -343.35787 -343.35787 1.316181e-05 5.3841794e-06 2.0453201e-05 1.3648049e-05 -343.35787 0 1333229 -343.35787 -343.35787 -5.4232615e-08 -7.1306146e-08 -1.0824817e-07 1.685647e-08 -343.35787 0 Loop time of 0.434524 on 1 procs for 787 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.356006089 -343.357872295 -343.357872295 Force two-norm initial, final = 0.847351 5.62501e-10 Force max component initial, final = 0.607927 1.50077e-10 Final line search alpha, max atom move = 1 1.50077e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33524 | 0.33524 | 0.33524 | 0.0 | 77.15 Neigh | 0.021357 | 0.021357 | 0.021357 | 0.0 | 4.91 Comm | 0.01558 | 0.01558 | 0.01558 | 0.0 | 3.59 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.05 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.18 Other | | 0.06136 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1333229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333229 -343.27491 -343.27491 -25.647936 -382.8533 -149.80334 455.71283 -343.27491 0 1333300 -343.27642 -343.27642 -6.8728855 -5.9653055 -7.7647037 -6.8886472 -343.27642 0 1333400 -343.27647 -343.27647 0.2233964 -0.35589423 0.68994298 0.33614045 -343.27647 0 1333500 -343.27647 -343.27647 0.2470239 0.39772895 0.40483797 -0.061495216 -343.27647 0 1333600 -343.27647 -343.27647 -0.3357425 -1.3401784 -0.3136268 0.64657765 -343.27647 0 1333700 -343.27647 -343.27647 -0.30499846 -0.2479629 -0.43175746 -0.23527501 -343.27647 0 1333800 -343.27647 -343.27647 -0.051285493 -0.068265143 -0.043922063 -0.041669273 -343.27647 0 1333900 -343.27647 -343.27647 -0.0032632801 -0.0042230888 -0.003312788 -0.0022539635 -343.27647 0 1334000 -343.27647 -343.27647 6.5967152e-06 2.7352951e-06 3.6373608e-05 -1.9318757e-05 -343.27647 0 1334100 -343.27647 -343.27647 3.8851652e-07 5.3364063e-07 2.2464199e-07 4.0726694e-07 -343.27647 0 1334200 -343.27647 -343.27647 -2.5899934e-09 -3.2217982e-09 1.5597249e-09 -6.107907e-09 -343.27647 0 1334239 -343.27647 -343.27647 4.105179e-09 5.2034688e-09 6.9637201e-09 1.4834809e-10 -343.27647 0 Loop time of 0.592829 on 1 procs for 1010 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.274908339 -343.276472574 -343.276472574 Force two-norm initial, final = 0.775208 1.10521e-11 Force max component initial, final = 0.564455 8.62554e-12 Final line search alpha, max atom move = 1 8.62554e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42629 | 0.42629 | 0.42629 | 0.0 | 71.91 Neigh | 0.077671 | 0.077671 | 0.077671 | 0.0 | 13.10 Comm | 0.031693 | 0.031693 | 0.031693 | 0.0 | 5.35 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.04 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.15 Other | | 0.05604 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334239 -343.20535 -343.20535 2.7063975 -303.3928 -105.29107 416.80306 -343.20535 0 1334300 -343.2066 -343.2066 -4.2356328 -6.1959616 -3.9272551 -2.5836816 -343.2066 0 1334400 -343.20664 -343.20664 -0.24091242 -0.83570382 -0.44623836 0.55920493 -343.20664 0 1334500 -343.20664 -343.20664 -0.21485278 -0.0038445615 -0.39083427 -0.24987952 -343.20664 0 1334600 -343.20664 -343.20664 -0.0088495741 -0.051284871 -0.057029762 0.08176591 -343.20664 0 1334700 -343.20664 -343.20664 0.12374734 0.12262385 0.22947624 0.019141923 -343.20664 0 1334800 -343.20664 -343.20664 0.014051451 -0.010558406 0.010248589 0.042464171 -343.20664 0 1334900 -343.20664 -343.20664 0.001623538 0.0021639771 0.00097739805 0.0017292389 -343.20664 0 1335000 -343.20664 -343.20664 -0.00032855387 -0.00031162796 -0.00033647944 -0.00033755419 -343.20664 0 1335079 -343.20664 -343.20664 -4.7108188e-07 -5.5286713e-06 1.4049752e-06 2.7104505e-06 -343.20664 0 Loop time of 0.41044 on 1 procs for 840 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 = -343.205352292 -343.206637493 -343.206637493 Force two-norm initial, final = 0.666268 1.0282e-08 Force max component initial, final = 0.516258 6.84965e-09 Final line search alpha, max atom move = 1 6.84965e-09 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32282 | 0.32282 | 0.32282 | 0.0 | 78.65 Neigh | 0.018553 | 0.018553 | 0.018553 | 0.0 | 4.52 Comm | 0.016461 | 0.016461 | 0.016461 | 0.0 | 4.01 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.05 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.19 Other | | 0.05164 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1335079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335079 -343.15097 -343.15097 28.472328 -210.19169 -64.81786 360.42653 -343.15097 0 1335100 -343.15183 -343.15183 13.405467 66.216487 -58.576014 32.575929 -343.15183 0 1335200 -343.15192 -343.15192 -0.42693216 -0.11775762 -0.1325446 -1.0304943 -343.15192 0 1335300 -343.15192 -343.15192 -0.07292443 1.1170313 0.19350142 -1.529306 -343.15192 0 1335400 -343.15192 -343.15192 -0.013661642 0.016341191 -0.0021341314 -0.055191986 -343.15192 0 1335500 -343.15192 -343.15192 -0.012922642 -0.022463283 0.049381094 -0.065685736 -343.15192 0 1335600 -343.15192 -343.15192 -0.0026666068 -0.020498011 -0.0037078843 0.016206075 -343.15192 0 1335654 -343.15192 -343.15192 -0.0010429112 -0.0068484762 0.0046561761 -0.0009364336 -343.15192 0 Loop time of 0.248889 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 = -343.150968777 -343.151924791 -343.151924791 Force two-norm initial, final = 0.536523 2.58539e-05 Force max component initial, final = 0.446441 8.48459e-06 Final line search alpha, max atom move = 1 8.48459e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18846 | 0.18846 | 0.18846 | 0.0 | 75.72 Neigh | 0.021121 | 0.021121 | 0.021121 | 0.0 | 8.49 Comm | 0.010367 | 0.010367 | 0.010367 | 0.0 | 4.17 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.05 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.18 Other | | 0.02839 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1335654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335654 -343.1143 -343.1143 31.910114 -128.42252 -39.467445 263.62031 -343.1143 0 1335700 -343.11482 -343.11482 1.4508762 -0.063029337 0.59265568 3.8230021 -343.11482 0 1335800 -343.11484 -343.11484 -0.46164182 -0.27693823 -0.26806112 -0.8399261 -343.11484 0 1335900 -343.11484 -343.11484 0.63704247 -0.33744029 1.5001706 0.74839708 -343.11484 0 1336000 -343.11484 -343.11484 0.085852753 0.097622571 -0.048534855 0.20847054 -343.11484 0 1336100 -343.11484 -343.11484 0.28278438 0.059057701 0.069202711 0.72009271 -343.11484 0 1336200 -343.11484 -343.11484 0.080132371 0.084127355 0.12039111 0.035878651 -343.11484 0 1336300 -343.11484 -343.11484 0.05483733 0.083624722 -0.051125006 0.13201227 -343.11484 0 1336400 -343.11484 -343.11484 -0.0088726731 0.015344544 0.0016714002 -0.043633964 -343.11484 0 1336500 -343.11484 -343.11484 0.003363017 0.0023134498 -0.0016314498 0.0094070511 -343.11484 0 1336569 -343.11484 -343.11484 0.0068311045 0.0091368833 0.0036143158 0.0077421144 -343.11484 0 Loop time of 0.529699 on 1 procs for 915 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.114295268 -343.11483732 -343.11483732 Force two-norm initial, final = 0.377394 1.57725e-05 Force max component initial, final = 0.326549 1.13195e-05 Final line search alpha, max atom move = 1 1.13195e-05 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40139 | 0.40139 | 0.40139 | 0.0 | 75.78 Neigh | 0.016352 | 0.016352 | 0.016352 | 0.0 | 3.09 Comm | 0.01721 | 0.01721 | 0.01721 | 0.0 | 3.25 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.04 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.17 Other | | 0.09366 | | | 17.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336569 -343.09601 -343.09601 16.076357 -63.677137 -22.550118 134.45632 -343.09601 0 1336600 -343.09616 -343.09616 19.452436 13.018194 38.849242 6.489871 -343.09616 0 1336700 -343.09618 -343.09618 -1.2984854 -3.4193201 -0.44470888 -0.031427219 -343.09618 0 1336800 -343.09618 -343.09618 2.1506059 2.5720255 2.3023807 1.5774116 -343.09618 0 1336900 -343.09618 -343.09618 0.11085864 0.33892917 -0.15992939 0.15357615 -343.09618 0 1337000 -343.09618 -343.09618 -0.00096289966 0.01394448 -0.025615945 0.0087827668 -343.09618 0 1337100 -343.09618 -343.09618 0.00020678749 0.00015590789 0.00013550557 0.00032894902 -343.09618 0 1337200 -343.09618 -343.09618 -6.6888422e-08 6.6036432e-07 6.799785e-07 -1.5410081e-06 -343.09618 0 1337300 -343.09618 -343.09618 -3.5858624e-09 -1.0055555e-08 -5.9604457e-09 5.2584135e-09 -343.09618 0 1337400 -343.09618 -343.09618 -4.6724632e-09 -3.5379121e-09 -2.5082133e-09 -7.9712644e-09 -343.09618 0 1337457 -343.09618 -343.09618 8.8028559e-09 2.4812754e-09 -2.4986239e-10 2.4177155e-08 -343.09618 0 Loop time of 0.669384 on 1 procs for 888 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.096008215 -343.096179015 -343.096179015 Force two-norm initial, final = 0.193109 3.44547e-11 Force max component initial, final = 0.166561 2.99485e-11 Final line search alpha, max atom move = 1 2.99485e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50729 | 0.50729 | 0.50729 | 0.0 | 75.78 Neigh | 0.029596 | 0.029596 | 0.029596 | 0.0 | 4.42 Comm | 0.037162 | 0.037162 | 0.037162 | 0.0 | 5.55 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.03 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.14 Other | | 0.09421 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1337457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337457 -343.09579 -343.09579 0.41603901 -1.2704482 -0.40079825 2.9193634 -343.09579 0 1337500 -343.09582 -343.09582 -6.8311027 -10.648805 -1.528214 -8.3162892 -343.09582 0 1337600 -343.09582 -343.09582 -0.12562565 0.074955408 -0.069511083 -0.38232128 -343.09582 0 1337700 -343.09582 -343.09582 -0.23813929 -0.2369185 -0.43736126 -0.040138112 -343.09582 0 1337800 -343.09582 -343.09582 -0.16878204 0.1493242 -0.44282189 -0.21284843 -343.09582 0 1337900 -343.09582 -343.09582 0.00056893801 -0.012482651 0.033399035 -0.01920957 -343.09582 0 1338000 -343.09582 -343.09582 4.6182708e-06 -1.211649e-05 0.00018996341 -0.00016399211 -343.09582 0 1338087 -343.09582 -343.09582 2.4684902e-08 1.3881292e-07 -4.1292028e-09 -6.0629009e-08 -343.09582 0 Loop time of 0.33058 on 1 procs for 630 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.095786726 -343.095824753 -343.095824753 Force two-norm initial, final = 0.0240513 2.23858e-10 Force max component initial, final = 0.008722 1.71962e-10 Final line search alpha, max atom move = 1 1.71962e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27329 | 0.27329 | 0.27329 | 0.0 | 82.67 Neigh | 0.0041468 | 0.0041468 | 0.0041468 | 0.0 | 1.25 Comm | 0.011773 | 0.011773 | 0.011773 | 0.0 | 3.56 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.04 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.18 Other | | 0.04062 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1338087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338087 -343.11362 -343.11362 -14.063556 61.085212 22.317519 -125.5934 -343.11362 0 1338100 -343.11374 -343.11374 -76.854189 -66.712065 -105.34535 -58.505151 -343.11374 0 1338200 -343.11377 -343.11377 -0.52863931 0.74097863 -0.77358763 -1.5533089 -343.11377 0 1338300 -343.11377 -343.11377 -0.24398324 0.081319053 -0.5196187 -0.29365007 -343.11377 0 1338400 -343.11377 -343.11377 0.032668982 -0.089328952 -0.064996057 0.25233195 -343.11377 0 1338500 -343.11377 -343.11377 -0.1179326 0.0053162006 -0.18025445 -0.17885954 -343.11377 0 1338600 -343.11377 -343.11377 -0.046555041 -0.097890414 -0.025574085 -0.016200624 -343.11377 0 1338700 -343.11377 -343.11377 -0.016928188 -0.0034605064 -0.030196693 -0.017127364 -343.11377 0 1338745 -343.11377 -343.11377 0.0086666247 -0.017306792 0.019863688 0.023442978 -343.11377 0 Loop time of 0.399973 on 1 procs for 658 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.113617183 -343.113773771 -343.113773771 Force two-norm initial, final = 0.181464 4.45941e-05 Force max component initial, final = 0.155585 2.90426e-05 Final line search alpha, max atom move = 1 2.90426e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31045 | 0.31045 | 0.31045 | 0.0 | 77.62 Neigh | 0.023528 | 0.023528 | 0.023528 | 0.0 | 5.88 Comm | 0.012318 | 0.012318 | 0.012318 | 0.0 | 3.08 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.05 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.15 Other | | 0.05288 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1338745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338745 -343.14964 -343.14964 -29.289703 122.39822 40.126956 -250.39428 -343.14964 0 1338800 -343.15013 -343.15013 6.155599 7.3447755 9.5699511 1.5520704 -343.15013 0 1338900 -343.15016 -343.15016 -4.3053011 -6.749436 -3.1441507 -3.0223164 -343.15016 0 1339000 -343.15016 -343.15016 -0.63625257 -0.58594192 -1.095808 -0.22700781 -343.15016 0 1339100 -343.15016 -343.15016 -0.012122234 0.039535622 0.004568852 -0.080471176 -343.15016 0 1339200 -343.15016 -343.15016 -0.04503079 -0.024524812 -0.024704562 -0.085862997 -343.15016 0 1339300 -343.15016 -343.15016 -0.0073646411 0.11760231 0.055371315 -0.19506755 -343.15016 0 1339400 -343.15016 -343.15016 0.011100607 -0.015293815 -0.023299582 0.071895219 -343.15016 0 1339500 -343.15016 -343.15016 0.10418814 0.08397176 0.10968047 0.11891219 -343.15016 0 1339600 -343.15016 -343.15016 0.00098601321 0.0010931508 0.0007292602 0.0011356286 -343.15016 0 1339700 -343.15016 -343.15016 1.4596687e-06 3.5557721e-05 -8.6048476e-06 -2.2573867e-05 -343.15016 0 1339723 -343.15016 -343.15016 -1.4410172e-06 -5.5473016e-07 -1.7347834e-06 -2.0335379e-06 -343.15016 0 Loop time of 0.509365 on 1 procs for 978 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 = -343.149643225 -343.150156907 -343.150156907 Force two-norm initial, final = 0.359071 4.42236e-09 Force max component initial, final = 0.310182 2.51933e-09 Final line search alpha, max atom move = 1 2.51933e-09 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40239 | 0.40239 | 0.40239 | 0.0 | 79.00 Neigh | 0.017249 | 0.017249 | 0.017249 | 0.0 | 3.39 Comm | 0.021417 | 0.021417 | 0.021417 | 0.0 | 4.20 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.07 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.24 Other | | 0.06676 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1339723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339723 -343.20332 -343.20332 -25.62575 200.04277 65.067622 -341.98764 -343.20332 0 1339800 -343.20421 -343.20421 17.207957 23.215226 18.882367 9.5262767 -343.20421 0 1339900 -343.20423 -343.20423 1.9193641 1.8437484 3.7722917 0.14205221 -343.20423 0 1340000 -343.20423 -343.20423 -0.36059026 0.012745548 -0.73872901 -0.35578734 -343.20423 0 1340100 -343.20423 -343.20423 -0.014228725 0.0065202301 0.007045227 -0.056251632 -343.20423 0 1340200 -343.20423 -343.20423 0.044795359 0.019122132 0.12280185 -0.0075379021 -343.20423 0 1340300 -343.20423 -343.20423 2.3860155e-05 0.0054924754 -0.016853998 0.011433103 -343.20423 0 1340338 -343.20423 -343.20423 -0.001166785 -0.02946344 -8.7395496e-05 0.02605048 -343.20423 0 Loop time of 0.339984 on 1 procs for 615 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.203320868 -343.204232771 -343.204232771 Force two-norm initial, final = 0.510003 5.49963e-05 Force max component initial, final = 0.423624 3.64892e-05 Final line search alpha, max atom move = 1 3.64892e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26731 | 0.26731 | 0.26731 | 0.0 | 78.62 Neigh | 0.017722 | 0.017722 | 0.017722 | 0.0 | 5.21 Comm | 0.013533 | 0.013533 | 0.013533 | 0.0 | 3.98 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.04 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.18 Other | | 0.04067 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1340338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340338 -343.27235 -343.27235 0.96721339 290.58907 104.31469 -392.00212 -343.27235 0 1340400 -343.27353 -343.27353 -12.629692 -6.5245334 -31.249519 -0.11502332 -343.27353 0 1340500 -343.27356 -343.27356 -0.68626491 0.91945476 -0.25705594 -2.7211935 -343.27356 0 1340600 -343.27356 -343.27356 -0.084609226 -0.089491901 0.50143592 -0.6657717 -343.27356 0 1340700 -343.27357 -343.27357 -0.73164647 0.50956204 -0.70620843 -1.998293 -343.27357 0 1340800 -343.27357 -343.27357 -0.10463571 -0.15106881 -0.080195304 -0.082643019 -343.27357 0 1340900 -343.27357 -343.27357 -0.01216914 -0.036141875 0.013160875 -0.013526422 -343.27357 0 1341000 -343.27357 -343.27357 -0.024311002 -0.041970554 -0.016067614 -0.014894837 -343.27357 0 1341022 -343.27357 -343.27357 -0.0050615613 -0.0042748335 -0.0078685394 -0.003041311 -343.27357 0 Loop time of 0.405326 on 1 procs for 684 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.2723477 -343.273565074 -343.273565074 Force two-norm initial, final = 0.631445 1.93173e-05 Force max component initial, final = 0.485552 9.74601e-06 Final line search alpha, max atom move = 1 9.74601e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30509 | 0.30509 | 0.30509 | 0.0 | 75.27 Neigh | 0.041312 | 0.041312 | 0.041312 | 0.0 | 10.19 Comm | 0.01447 | 0.01447 | 0.01447 | 0.0 | 3.57 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.04 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.18 Other | | 0.04354 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1341022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341022 -343.35313 -343.35313 33.910943 371.15136 149.80596 -419.2245 -343.35313 0 1341100 -343.35456 -343.35456 0.94618941 1.0012868 1.3423883 0.49489314 -343.35456 0 1341200 -343.35458 -343.35458 -0.082930119 -1.1631472 -2.6705477 3.5849045 -343.35458 0 1341300 -343.35458 -343.35458 -0.23239991 -0.16875784 -0.13728946 -0.39115244 -343.35458 0 1341400 -343.35458 -343.35458 -0.029462015 -0.042562434 -0.020775642 -0.02504797 -343.35458 0 1341500 -343.35458 -343.35458 -0.037509635 -0.074454568 -0.0549449 0.016870562 -343.35458 0 1341600 -343.35458 -343.35458 -0.019147567 0.0065400493 -0.0053380327 -0.058644718 -343.35458 0 1341700 -343.35458 -343.35458 -0.01968396 -0.063860309 0.012359579 -0.0075511522 -343.35458 0 1341800 -343.35458 -343.35458 -0.00053266562 -0.00083103438 -0.0021187177 0.0013517553 -343.35458 0 1341900 -343.35458 -343.35458 2.6007031e-06 -2.1237147e-05 -5.7387687e-06 3.4778025e-05 -343.35458 0 1342000 -343.35458 -343.35458 1.5553191e-07 1.4172713e-07 1.8095996e-07 1.4390865e-07 -343.35458 0 1342030 -343.35458 -343.35458 -2.2033819e-09 -1.0561871e-08 -6.0902058e-09 1.0041931e-08 -343.35458 0 Loop time of 0.53752 on 1 procs for 1008 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.35313469 -343.354578519 -343.354578519 Force two-norm initial, final = 0.731225 1.99977e-11 Force max component initial, final = 0.519257 1.30783e-11 Final line search alpha, max atom move = 1 1.30783e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42481 | 0.42481 | 0.42481 | 0.0 | 79.03 Neigh | 0.01936 | 0.01936 | 0.01936 | 0.0 | 3.60 Comm | 0.019307 | 0.019307 | 0.019307 | 0.0 | 3.59 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.05 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.19 Other | | 0.07275 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342030 -343.4418 -343.4418 43.394058 404.30083 172.89409 -447.01274 -343.4418 0 1342100 -343.44344 -343.44344 1.376936 3.0901778 2.9874378 -1.9468074 -343.44344 0 1342200 -343.44348 -343.44348 -0.79668411 -0.49885093 -1.1557367 -0.73546469 -343.44348 0 1342300 -343.44348 -343.44348 0.048210288 -0.029694096 0.093259631 0.081065329 -343.44348 0 1342400 -343.44348 -343.44348 0.58612685 0.75823676 0.53910864 0.46103513 -343.44348 0 1342500 -343.44348 -343.44348 0.064472485 0.072273775 0.0044748062 0.11666887 -343.44348 0 1342600 -343.44348 -343.44348 0.014236931 0.018354919 0.01401207 0.010343803 -343.44348 0 1342700 -343.44348 -343.44348 0.012686786 0.01655801 0.012908537 0.0085938106 -343.44348 0 1342800 -343.44348 -343.44348 -2.13677e-05 -2.0078839e-05 -5.3623316e-05 9.5990548e-06 -343.44348 0 1342900 -343.44348 -343.44348 -2.7206952e-06 -5.6577303e-06 -6.8409874e-06 4.336632e-06 -343.44348 0 1342997 -343.44348 -343.44348 1.2819921e-08 1.0353185e-08 6.1025751e-08 -3.2919174e-08 -343.44348 0 Loop time of 0.566906 on 1 procs for 967 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.441803606 -343.443484039 -343.443484039 Force two-norm initial, final = 0.79087 8.81e-11 Force max component initial, final = 0.55368 7.55878e-11 Final line search alpha, max atom move = 1 7.55878e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44701 | 0.44701 | 0.44701 | 0.0 | 78.85 Neigh | 0.02429 | 0.02429 | 0.02429 | 0.0 | 4.28 Comm | 0.019778 | 0.019778 | 0.019778 | 0.0 | 3.49 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.05 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.18 Other | | 0.07457 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 90 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342997 -343.53206 -343.53206 -4.3793602 341.74787 146.85226 -501.73822 -343.53206 0 1343000 -343.53251 -343.53251 -102.94869 -389.97461 164.34791 -83.219365 -343.53251 0 1343100 -343.53415 -343.53415 0.74030972 5.222403 -15.694027 12.692553 -343.53415 0 1343200 -343.53418 -343.53418 -0.62574703 -1.3251483 0.11005231 -0.6621451 -343.53418 0 1343300 -343.53418 -343.53418 0.15394974 -0.1617499 0.55146825 0.072130889 -343.53418 0 1343400 -343.53418 -343.53418 0.088526571 0.045473374 0.1046492 0.11545714 -343.53418 0 1343500 -343.53418 -343.53418 0.086267422 0.14606597 0.017075902 0.095660396 -343.53418 0 1343600 -343.53418 -343.53418 0.02919904 -0.014071616 0.053714391 0.047954346 -343.53418 0 1343700 -343.53418 -343.53418 0.0020628831 0.017926505 -0.028890846 0.01715299 -343.53418 0 1343800 -343.53418 -343.53418 0.0032910492 0.0049635784 0.0029121679 0.0019974015 -343.53418 0 1343900 -343.53418 -343.53418 1.6306689e-06 1.9486174e-06 9.7761961e-07 1.9657697e-06 -343.53418 0 1343904 -343.53418 -343.53418 7.4109602e-06 9.16625e-06 2.9775184e-06 1.0089112e-05 -343.53418 0 Loop time of 0.551346 on 1 procs for 907 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.532061984 -343.534179147 -343.534179147 Force two-norm initial, final = 0.791987 1.84991e-08 Force max component initial, final = 0.621481 1.25014e-08 Final line search alpha, max atom move = 1 1.25014e-08 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44366 | 0.44366 | 0.44366 | 0.0 | 80.47 Neigh | 0.019113 | 0.019113 | 0.019113 | 0.0 | 3.47 Comm | 0.018213 | 0.018213 | 0.018213 | 0.0 | 3.30 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.06 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.17 Other | | 0.06907 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1343904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343904 -343.61331 -343.61331 -61.417791 258.99738 97.193713 -540.44447 -343.61331 0 1344000 -343.61573 -343.61573 -1.7373175 -1.4588597 -1.1844944 -2.5685983 -343.61573 0 1344100 -343.61577 -343.61577 0.068435379 0.30292 -0.068370646 -0.029243212 -343.61577 0 1344200 -343.61577 -343.61577 0.3205471 0.31358409 -0.031997027 0.68005425 -343.61577 0 1344300 -343.61577 -343.61577 -0.12667829 -0.25236112 -0.21107896 0.083405222 -343.61577 0 1344400 -343.61577 -343.61577 -0.093739865 0.15406356 -0.43571694 0.00043378243 -343.61577 0 1344500 -343.61577 -343.61577 0.080947132 0.11774726 0.057914966 0.067179167 -343.61577 0 1344600 -343.61577 -343.61577 -0.011672215 -0.037217839 0.041775427 -0.039574232 -343.61577 0 1344700 -343.61577 -343.61577 -0.00014578243 0.0049306708 -0.0031218089 -0.0022462092 -343.61577 0 1344800 -343.61577 -343.61577 -2.4146445e-05 -2.4463148e-05 -2.2308003e-05 -2.5668183e-05 -343.61577 0 1344900 -343.61577 -343.61577 -1.5664003e-06 -1.0166979e-05 4.9680787e-07 4.9709702e-06 -343.61577 0 1345000 -343.61577 -343.61577 3.426793e-09 -1.4096898e-08 2.0587089e-08 3.7901883e-09 -343.61577 0 1345092 -343.61577 -343.61577 6.7197212e-10 1.1698491e-09 3.5155607e-10 4.9451123e-10 -343.61577 0 Loop time of 0.588521 on 1 procs for 1188 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.613314527 -343.61576824 -343.61576824 Force two-norm initial, final = 0.773826 2.21657e-12 Force max component initial, final = 0.669426 1.44854e-12 Final line search alpha, max atom move = 1 1.44854e-12 Iterations, force evaluations = 1188 2375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45624 | 0.45624 | 0.45624 | 0.0 | 77.52 Neigh | 0.028303 | 0.028303 | 0.028303 | 0.0 | 4.81 Comm | 0.024736 | 0.024736 | 0.024736 | 0.0 | 4.20 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.04 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.21 Other | | 0.07777 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1345092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345092 -343.67415 -343.67415 -31.535115 321.64471 59.497298 -475.74735 -343.67415 0 1345100 -343.67573 -343.67573 51.696018 -12.815188 -20.288058 188.1913 -343.67573 0 1345200 -343.67621 -343.67621 -12.187488 -8.0429998 -8.8187008 -19.700763 -343.67621 0 1345300 -343.67622 -343.67622 0.49550671 0.092480619 -2.5282837 3.9223232 -343.67622 0 1345400 -343.67622 -343.67622 0.36305219 -0.22515807 0.59565799 0.71865665 -343.67622 0 1345500 -343.67622 -343.67622 0.0066611586 0.016753575 0.015446493 -0.012216592 -343.67622 0 1345549 -343.67622 -343.67622 -0.0004701642 0.0084874142 -0.0046734487 -0.005224458 -343.67622 0 Loop time of 0.314685 on 1 procs for 457 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.674150876 -343.676223809 -343.676223809 Force two-norm initial, final = 0.733158 1.37145e-05 Force max component initial, final = 0.589269 1.05083e-05 Final line search alpha, max atom move = 1 1.05083e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22071 | 0.22071 | 0.22071 | 0.0 | 70.14 Neigh | 0.026178 | 0.026178 | 0.026178 | 0.0 | 8.32 Comm | 0.039035 | 0.039035 | 0.039035 | 0.0 | 12.40 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.04 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.13 Other | | 0.02823 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1345549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345549 -343.70776 -343.70776 36.565691 425.4954 31.443034 -347.24136 -343.70776 0 1345600 -343.70905 -343.70905 -10.337113 -17.253897 -0.12202304 -13.63542 -343.70905 0 1345700 -343.70909 -343.70909 -5.3034035 -4.9752742 -6.6289545 -4.3059817 -343.70909 0 1345800 -343.70909 -343.70909 -1.5101746 -1.8188288 -0.69126759 -2.0204275 -343.70909 0 1345900 -343.70909 -343.70909 -0.10653136 -0.011819124 -0.10236201 -0.20541294 -343.70909 0 1346000 -343.70909 -343.70909 0.00036926434 -0.011483155 -0.17142598 0.18401693 -343.70909 0 1346100 -343.70909 -343.70909 -0.097988244 -0.09555646 -0.12549753 -0.072910745 -343.70909 0 1346200 -343.70909 -343.70909 0.11916015 0.14710784 0.14870657 0.061666054 -343.70909 0 1346300 -343.70909 -343.70909 -0.012274099 -0.040390275 -0.17993827 0.18350625 -343.70909 0 1346400 -343.70909 -343.70909 0.00050560728 0.00086476054 -6.8752413e-05 0.00072081372 -343.70909 0 1346500 -343.70909 -343.70909 -3.6708365e-05 -4.2727167e-05 -1.9600107e-05 -4.7797823e-05 -343.70909 0 1346600 -343.70909 -343.70909 -3.6170475e-08 -8.6091713e-09 -3.2343601e-08 -6.7558653e-08 -343.70909 0 1346700 -343.70909 -343.70909 -6.881813e-09 -1.5526733e-08 4.9631477e-09 -1.0081854e-08 -343.70909 0 1346759 -343.70909 -343.70909 3.3711293e-10 9.5555319e-10 1.5974579e-09 -1.5416723e-09 -343.70909 0 Loop time of 0.627077 on 1 procs for 1210 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.707755504 -343.709088133 -343.709088133 Force two-norm initial, final = 0.691352 3.2122e-12 Force max component initial, final = 0.527019 1.97896e-12 Final line search alpha, max atom move = 1 1.97896e-12 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49312 | 0.49312 | 0.49312 | 0.0 | 78.64 Neigh | 0.021962 | 0.021962 | 0.021962 | 0.0 | 3.50 Comm | 0.02638 | 0.02638 | 0.02638 | 0.0 | 4.21 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.08 Modify | 0.0013826 | 0.0013826 | 0.0013826 | 0.0 | 0.22 Other | | 0.08376 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1346759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346759 -343.7202 -343.7202 1.9126642 278.33231 9.3253373 -281.91966 -343.7202 0 1346800 -343.72115 -343.72115 -9.5008679 -22.790692 10.493206 -16.205118 -343.72115 0 1346900 -343.7212 -343.7212 -0.1780622 -0.17033149 -0.0062035081 -0.35765159 -343.7212 0 1347000 -343.7212 -343.7212 -0.037756202 -0.4685352 0.19991517 0.15535142 -343.7212 0 1347100 -343.7212 -343.7212 0.045386471 0.019807843 0.0087882951 0.10756327 -343.7212 0 1347200 -343.7212 -343.7212 0.0065087626 0.017386188 0.0077006155 -0.0055605159 -343.7212 0 1347300 -343.7212 -343.7212 0.00034835102 0.00078232543 8.9944044e-05 0.00017278359 -343.7212 0 1347400 -343.7212 -343.7212 9.5559972e-06 1.1028171e-05 7.9464011e-06 9.693419e-06 -343.7212 0 1347410 -343.7212 -343.7212 -2.7762563e-08 2.9185062e-07 1.0647676e-07 -4.8161507e-07 -343.7212 0 Loop time of 0.330356 on 1 procs for 651 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 = -343.72019535 -343.721202928 -343.721202928 Force two-norm initial, final = 0.498971 1.30367e-09 Force max component initial, final = 0.349193 5.96656e-10 Final line search alpha, max atom move = 1 5.96656e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24981 | 0.24981 | 0.24981 | 0.0 | 75.62 Neigh | 0.023893 | 0.023893 | 0.023893 | 0.0 | 7.23 Comm | 0.014572 | 0.014572 | 0.014572 | 0.0 | 4.41 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.07 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.19 Other | | 0.04121 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 83 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347410 -343.72788 -343.72788 -38.74696 29.23417 20.056336 -165.53139 -343.72788 0 1347500 -343.72837 -343.72837 -1.5336977 -2.0126627 -2.20766 -0.38077044 -343.72837 0 1347600 -343.72839 -343.72839 0.76883294 1.8217763 1.3728136 -0.88809103 -343.72839 0 1347700 -343.72839 -343.72839 0.1798757 -0.47312588 0.21292724 0.79982575 -343.72839 0 1347800 -343.72839 -343.72839 0.0026299915 0.0023244074 0.0011113794 0.0044541878 -343.72839 0 1347900 -343.72839 -343.72839 -1.6080749e-05 -2.4964193e-05 -1.3714076e-05 -9.5639779e-06 -343.72839 0 1348000 -343.72839 -343.72839 1.1803479e-07 1.7682161e-07 7.9469587e-08 9.7813173e-08 -343.72839 0 1348012 -343.72839 -343.72839 4.0450028e-08 3.2666733e-08 5.352143e-08 3.5161921e-08 -343.72839 0 Loop time of 0.33677 on 1 procs for 602 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.727876151 -343.728390253 -343.728390253 Force two-norm initial, final = 0.218851 1.38786e-10 Force max component initial, final = 0.205019 6.62839e-11 Final line search alpha, max atom move = 1 6.62839e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27152 | 0.27152 | 0.27152 | 0.0 | 80.62 Neigh | 0.01586 | 0.01586 | 0.01586 | 0.0 | 4.71 Comm | 0.012108 | 0.012108 | 0.012108 | 0.0 | 3.60 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.04 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.17 Other | | 0.03659 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1348012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348012 -343.73536 -343.73536 -18.468483 -188.35729 80.478434 52.473411 -343.73536 0 1348100 -343.73571 -343.73571 2.3082031 -0.46684447 -5.228884 12.620338 -343.73571 0 1348200 -343.73571 -343.73571 -0.069055141 -1.7351879 1.5845874 -0.05656496 -343.73571 0 1348300 -343.73571 -343.73571 0.10832698 0.70904252 0.23569282 -0.61975441 -343.73571 0 1348400 -343.73572 -343.73572 -0.13866392 -0.13841586 -0.28322313 0.0056472182 -343.73572 0 1348500 -343.73572 -343.73572 -0.00061221862 0.0026002064 0.00078704278 -0.005223905 -343.73572 0 1348600 -343.73572 -343.73572 0.00028379648 -0.00023177387 -0.00055483126 0.0016379946 -343.73572 0 1348667 -343.73572 -343.73572 3.2796871e-05 4.9649285e-05 2.5094066e-06 4.6231922e-05 -343.73572 0 Loop time of 0.308019 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.735355848 -343.735715182 -343.735715182 Force two-norm initial, final = 0.269366 1.01072e-07 Force max component initial, final = 0.233271 6.1502e-08 Final line search alpha, max atom move = 1 6.1502e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24096 | 0.24096 | 0.24096 | 0.0 | 78.23 Neigh | 0.015751 | 0.015751 | 0.015751 | 0.0 | 5.11 Comm | 0.012438 | 0.012438 | 0.012438 | 0.0 | 4.04 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.05 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.20 Other | | 0.0381 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1348667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348667 -343.72912 -343.72912 10.675023 -367.24344 143.02972 256.23879 -343.72912 0 1348700 -343.73004 -343.73004 34.904855 27.650568 22.100345 54.963653 -343.73004 0 1348800 -343.73008 -343.73008 -0.18517395 -0.29907337 -1.1511993 0.89475083 -343.73008 0 1348900 -343.73009 -343.73009 0.1721856 0.44689395 -0.26567996 0.33534282 -343.73009 0 1349000 -343.73009 -343.73009 0.40399894 0.44502459 0.0094379093 0.75753434 -343.73009 0 1349100 -343.73009 -343.73009 0.15939875 0.085302207 0.15336338 0.23953067 -343.73009 0 1349200 -343.73009 -343.73009 -0.020269462 -0.029188531 0.004489523 -0.036109379 -343.73009 0 1349300 -343.73009 -343.73009 -0.003675056 -0.0036288967 -0.012455364 0.0050590929 -343.73009 0 1349400 -343.73009 -343.73009 -0.0011978829 0.0027111536 -0.0012716643 -0.0050331381 -343.73009 0 1349500 -343.73009 -343.73009 -5.7856864e-06 -2.7301342e-06 -9.086175e-06 -5.5407501e-06 -343.73009 0 1349600 -343.73009 -343.73009 -2.273348e-07 -7.9228475e-07 3.9126269e-07 -2.8098234e-07 -343.73009 0 1349700 -343.73009 -343.73009 -1.5202741e-07 2.4794874e-07 -5.0215009e-07 -2.0188088e-07 -343.73009 0 1349800 -343.73009 -343.73009 7.3989712e-08 5.9715433e-08 9.0824863e-08 7.1428841e-08 -343.73009 0 1349818 -343.73009 -343.73009 1.6986288e-10 -7.4589999e-10 7.4654938e-10 5.0893925e-10 -343.73009 0 Loop time of 0.584631 on 1 procs for 1151 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.72912027 -343.730086884 -343.730086884 Force two-norm initial, final = 0.591685 2.80967e-12 Force max component initial, final = 0.454806 9.24285e-13 Final line search alpha, max atom move = 1 9.24285e-13 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45808 | 0.45808 | 0.45808 | 0.0 | 78.35 Neigh | 0.015757 | 0.015757 | 0.015757 | 0.0 | 2.70 Comm | 0.038002 | 0.038002 | 0.038002 | 0.0 | 6.50 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.05 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.19 Other | | 0.07136 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1349818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349818 -343.69855 -343.69855 60.90992 -376.77725 150.50906 408.99795 -343.69855 0 1349900 -343.70039 -343.70039 1.2770995 1.6421639 5.867863 -3.6787283 -343.70039 0 1350000 -343.70041 -343.70041 -1.9395209 -1.2724062 -2.4338581 -2.1122984 -343.70041 0 1350100 -343.70041 -343.70041 1.0979301 0.54666895 0.19758586 2.5495355 -343.70041 0 1350200 -343.70041 -343.70041 0.19005381 0.32457879 0.25700961 -0.011426974 -343.70041 0 1350300 -343.70041 -343.70041 0.14775774 0.1462758 0.039391933 0.25760548 -343.70041 0 1350356 -343.70041 -343.70041 0.025892553 0.020759254 0.0088752075 0.048043197 -343.70041 0 Loop time of 0.27033 on 1 procs for 538 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 = -343.698553652 -343.700409982 -343.700409982 Force two-norm initial, final = 0.730801 9.64021e-05 Force max component initial, final = 0.506531 5.94872e-05 Final line search alpha, max atom move = 1 5.94872e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20448 | 0.20448 | 0.20448 | 0.0 | 75.64 Neigh | 0.018782 | 0.018782 | 0.018782 | 0.0 | 6.95 Comm | 0.012123 | 0.012123 | 0.012123 | 0.0 | 4.48 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.05 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.20 Other | | 0.03426 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1350356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350356 -343.64363 -343.64363 147.32112 -217.14878 95.465861 563.64629 -343.64363 0 1350400 -343.6463 -343.6463 12.298049 12.613688 -1.7812877 26.061746 -343.6463 0 1350500 -343.64638 -343.64638 2.0998405 4.5711336 1.087272 0.64111592 -343.64638 0 1350600 -343.64638 -343.64638 -0.36731043 -1.8383008 0.2214832 0.51488628 -343.64638 0 1350700 -343.64638 -343.64638 -0.082770531 -0.10888805 -0.14057953 0.0011559895 -343.64638 0 1350800 -343.64638 -343.64638 -0.0012112797 -0.0008964971 -0.0099598077 0.0072224658 -343.64638 0 1350900 -343.64638 -343.64638 -0.00036468708 0.0016531924 0.0025026399 -0.0052498935 -343.64638 0 1351000 -343.64638 -343.64638 -0.0021044807 0.0031084488 0.006365556 -0.015787447 -343.64638 0 1351100 -343.64638 -343.64638 -0.006488223 -0.0067669051 -0.0058033313 -0.0068944327 -343.64638 0 1351200 -343.64638 -343.64638 -1.1631293e-07 6.90902e-06 -6.8903768e-06 -3.6758202e-07 -343.64638 0 1351240 -343.64638 -343.64638 -8.967185e-06 -9.6411778e-06 -6.9320742e-06 -1.0328303e-05 -343.64638 0 Loop time of 0.528494 on 1 procs for 884 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.643634538 -343.646382056 -343.646382056 Force two-norm initial, final = 0.783755 2.03592e-08 Force max component initial, final = 0.698098 1.27894e-08 Final line search alpha, max atom move = 1 1.27894e-08 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39521 | 0.39521 | 0.39521 | 0.0 | 74.78 Neigh | 0.023196 | 0.023196 | 0.023196 | 0.0 | 4.39 Comm | 0.018979 | 0.018979 | 0.018979 | 0.0 | 3.59 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.05 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.16 Other | | 0.08998 | | | 17.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351240 -343.57159 -343.57159 113.65067 -200.84035 -31.7479 573.54027 -343.57159 0 1351300 -343.5742 -343.5742 0.25924349 1.616619 1.4991901 -2.3380786 -343.5742 0 1351400 -343.57425 -343.57425 -1.3722472 -0.5265394 -0.42548419 -3.164718 -343.57425 0 1351500 -343.57425 -343.57425 0.43862332 0.75204643 -0.91089696 1.4747205 -343.57425 0 1351600 -343.57425 -343.57425 -0.074129403 -0.08564919 -0.057760044 -0.078978973 -343.57425 0 1351700 -343.57425 -343.57425 0.0015412916 0.010917278 -0.037514871 0.031221468 -343.57425 0 1351800 -343.57425 -343.57425 -0.0059767063 -0.0034080864 -0.0058229037 -0.0086991288 -343.57425 0 1351900 -343.57425 -343.57425 -0.0045464227 -0.010897838 -0.0031084349 0.00036700469 -343.57425 0 1352000 -343.57425 -343.57425 0.0010513901 0.0010194914 0.0010696525 0.0010650265 -343.57425 0 1352100 -343.57425 -343.57425 -6.2677121e-07 -3.4741178e-08 -1.2022591e-06 -6.433133e-07 -343.57425 0 1352200 -343.57425 -343.57425 1.2755496e-08 9.4060494e-09 2.1509306e-08 7.3511329e-09 -343.57425 0 1352271 -343.57425 -343.57425 1.1607086e-09 5.0496686e-10 -7.7558892e-11 3.0547178e-09 -343.57425 0 Loop time of 0.580429 on 1 procs for 1031 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.571593556 -343.574253555 -343.574253555 Force two-norm initial, final = 0.779822 4.22243e-12 Force max component initial, final = 0.710438 3.7829e-12 Final line search alpha, max atom move = 1 3.7829e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47262 | 0.47262 | 0.47262 | 0.0 | 81.43 Neigh | 0.023556 | 0.023556 | 0.023556 | 0.0 | 4.06 Comm | 0.020226 | 0.020226 | 0.020226 | 0.0 | 3.48 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.05 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.16 Other | | 0.06279 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1352271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352271 -343.49129 -343.49129 -0.86542704 -325.59479 -158.92103 481.91954 -343.49129 0 1352300 -343.49304 -343.49304 7.9690647 7.1740344 9.5882517 7.1449079 -343.49304 0 1352400 -343.49314 -343.49314 -4.2130467 -2.5752275 -6.8167798 -3.2471329 -343.49314 0 1352500 -343.49317 -343.49317 1.4239894 4.1611413 -2.8450046 2.9558314 -343.49317 0 1352600 -343.49317 -343.49317 -0.23991711 -0.33142592 -0.15525045 -0.23307496 -343.49317 0 1352700 -343.49317 -343.49317 -0.033650916 -0.020629184 -0.06904212 -0.011281444 -343.49317 0 1352800 -343.49317 -343.49317 -0.015992353 -0.016530942 -0.00070221322 -0.030743905 -343.49317 0 1352900 -343.49317 -343.49317 -0.024852328 -0.013907363 -0.0097911457 -0.050858476 -343.49317 0 1353000 -343.49317 -343.49317 0.0029919056 0.0024455797 0.00024622214 0.006283915 -343.49317 0 1353100 -343.49317 -343.49317 0.00024606193 0.00017618301 3.1292314e-07 0.00056168985 -343.49317 0 1353176 -343.49317 -343.49317 9.9057012e-07 1.4565018e-06 -6.9305028e-07 2.2082589e-06 -343.49317 0 Loop time of 0.46945 on 1 procs for 905 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.491289388 -343.493166857 -343.493166857 Force two-norm initial, final = 0.764857 1.12334e-08 Force max component initial, final = 0.597004 3.22472e-09 Final line search alpha, max atom move = 1 3.22472e-09 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36447 | 0.36447 | 0.36447 | 0.0 | 77.64 Neigh | 0.032962 | 0.032962 | 0.032962 | 0.0 | 7.02 Comm | 0.017807 | 0.017807 | 0.017807 | 0.0 | 3.79 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.04 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.17 Other | | 0.05322 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1353176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353176 -343.4112 -343.4112 -73.65885 -416.14562 -197.97307 393.14214 -343.4112 0 1353200 -343.41234 -343.41234 -12.95778 -85.023721 -5.1625121 51.312894 -343.41234 0 1353300 -343.41245 -343.41245 5.7236126 9.0732866 1.6477363 6.449815 -343.41245 0 1353400 -343.41246 -343.41246 -1.6582796 -3.4666373 -0.67814687 -0.83005473 -343.41246 0 1353500 -343.41246 -343.41246 0.15658574 0.041590775 0.073227371 0.35493908 -343.41246 0 1353600 -343.41246 -343.41246 -0.03795363 0.0028386632 -0.031910187 -0.084789367 -343.41246 0 1353700 -343.41246 -343.41246 -0.0083474159 -0.0052896638 -0.0085332624 -0.011219322 -343.41246 0 1353800 -343.41246 -343.41246 -0.00039268484 0.00073335205 -0.00091670512 -0.00099470144 -343.41246 0 1353900 -343.41246 -343.41246 9.4673157e-05 4.697864e-05 6.3398174e-05 0.00017364266 -343.41246 0 1354000 -343.41246 -343.41246 1.070854e-08 -1.7158615e-08 2.5006569e-08 2.4277664e-08 -343.41246 0 1354100 -343.41246 -343.41246 8.1428739e-09 1.9784606e-08 1.5080417e-08 -1.0436401e-08 -343.41246 0 1354105 -343.41246 -343.41246 -7.3329895e-09 -1.8889554e-08 4.6237513e-09 -7.7331655e-09 -343.41246 0 Loop time of 0.488106 on 1 procs for 929 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 = -343.411198017 -343.412459217 -343.412459217 Force two-norm initial, final = 0.761979 2.6053e-11 Force max component initial, final = 0.515522 2.34064e-11 Final line search alpha, max atom move = 1 2.34064e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3824 | 0.3824 | 0.3824 | 0.0 | 78.34 Neigh | 0.02326 | 0.02326 | 0.02326 | 0.0 | 4.77 Comm | 0.019842 | 0.019842 | 0.019842 | 0.0 | 4.07 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.05 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.19 Other | | 0.06147 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1354105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354105 -343.33783 -343.33783 -76.523406 -395.2058 -178.56771 344.2033 -343.33783 0 1354200 -343.33876 -343.33876 -22.414745 -15.847641 -19.676608 -31.719984 -343.33876 0 1354300 -343.33877 -343.33877 0.60041828 1.1128291 -0.5476978 1.2361236 -343.33877 0 1354400 -343.33877 -343.33877 0.47669761 0.82963266 0.12363183 0.47682834 -343.33877 0 1354500 -343.33877 -343.33877 0.20122463 -0.37816866 0.82601074 0.1558318 -343.33877 0 1354600 -343.33877 -343.33877 0.075192355 0.025688548 0.080373695 0.11951482 -343.33877 0 1354691 -343.33877 -343.33877 -0.0032849612 -0.0030581165 0.002951942 -0.0097487091 -343.33877 0 Loop time of 0.443919 on 1 procs for 586 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.337826152 -343.338773361 -343.338773361 Force two-norm initial, final = 0.695403 1.44217e-05 Force max component initial, final = 0.489554 1.2072e-05 Final line search alpha, max atom move = 1 1.2072e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35057 | 0.35057 | 0.35057 | 0.0 | 78.97 Neigh | 0.022132 | 0.022132 | 0.022132 | 0.0 | 4.99 Comm | 0.017756 | 0.017756 | 0.017756 | 0.0 | 4.00 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.15 Other | | 0.05264 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354691 -343.27548 -343.27548 -48.479967 -314.38406 -137.2459 306.19006 -343.27548 0 1354700 -343.27607 -343.27607 14.60757 -0.91285099 40.756317 3.9792426 -343.27607 0 1354800 -343.27621 -343.27621 2.5198936 -2.1365092 2.9930023 6.7031878 -343.27621 0 1354900 -343.27622 -343.27622 -0.17677933 -0.25917923 -0.30138513 0.030226367 -343.27622 0 1355000 -343.27622 -343.27622 0.098357549 0.060407788 0.066161094 0.16850376 -343.27622 0 1355100 -343.27622 -343.27622 -0.60402638 -0.19486398 -0.72481211 -0.89240305 -343.27622 0 1355200 -343.27622 -343.27622 0.088696853 0.15549548 0.018585972 0.092009106 -343.27622 0 1355300 -343.27622 -343.27622 0.030266113 0.087926361 0.011176683 -0.0083047041 -343.27622 0 1355400 -343.27622 -343.27622 0.017249287 0.016756503 0.018058246 0.016933112 -343.27622 0 1355500 -343.27622 -343.27622 -0.0018618557 -0.0028542722 -0.00053564628 -0.0021956487 -343.27622 0 1355600 -343.27622 -343.27622 3.1873142e-06 2.5233881e-06 2.3824382e-06 4.6561162e-06 -343.27622 0 Loop time of 0.737435 on 1 procs for 909 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.27548338 -343.276215786 -343.276215786 Force two-norm initial, final = 0.578641 9.11702e-09 Force max component initial, final = 0.389415 5.76584e-09 Final line search alpha, max atom move = 1 5.76584e-09 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60214 | 0.60214 | 0.60214 | 0.0 | 81.65 Neigh | 0.02669 | 0.02669 | 0.02669 | 0.0 | 3.62 Comm | 0.021426 | 0.021426 | 0.021426 | 0.0 | 2.91 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.03 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.15 Other | | 0.08586 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355600 -343.22791 -343.22791 -16.645533 -214.14722 -93.078361 257.28898 -343.22791 0 1355700 -343.22841 -343.22841 1.7238811 -0.064316723 3.4447262 1.7912337 -343.22841 0 1355800 -343.22842 -343.22842 -0.065663886 -0.35086832 0.34249364 -0.18861698 -343.22842 0 1355900 -343.22842 -343.22842 -0.010629672 -0.14339723 0.034002316 0.077505897 -343.22842 0 1356000 -343.22842 -343.22842 -0.0026170775 -0.0018630831 -0.0034672426 -0.0025209068 -343.22842 0 1356100 -343.22842 -343.22842 1.7708186e-06 7.9997525e-06 -5.824603e-06 3.1373064e-06 -343.22842 0 1356200 -343.22842 -343.22842 -3.0557367e-08 -6.0821324e-08 2.7840814e-08 -5.8691591e-08 -343.22842 0 1356225 -343.22842 -343.22842 -1.6906182e-09 -1.5618533e-08 7.2346168e-09 3.3120613e-09 -343.22842 0 Loop time of 0.439172 on 1 procs for 625 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.227906795 -343.228417396 -343.228417396 Force two-norm initial, final = 0.438866 2.74982e-11 Force max component initial, final = 0.318684 1.93483e-11 Final line search alpha, max atom move = 1 1.93483e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35438 | 0.35438 | 0.35438 | 0.0 | 80.69 Neigh | 0.014135 | 0.014135 | 0.014135 | 0.0 | 3.22 Comm | 0.020002 | 0.020002 | 0.020002 | 0.0 | 4.55 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.14 Other | | 0.04991 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1356225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356225 -343.19833 -343.19833 5.7473819 -115.10366 -47.499834 179.84564 -343.19833 0 1356300 -343.19859 -343.19859 -0.91764688 -1.2580556 -0.54062346 -0.95426154 -343.19859 0 1356400 -343.19859 -343.19859 -0.3830331 -0.44811262 -0.2066097 -0.49437698 -343.19859 0 1356500 -343.19859 -343.19859 0.13915322 0.74797128 -0.34591851 0.015406904 -343.19859 0 1356600 -343.19859 -343.19859 0.019500767 -0.00078786023 0.02246608 0.036824082 -343.19859 0 1356700 -343.19859 -343.19859 0.00017558166 0.00036731521 1.542084e-05 0.00014400894 -343.19859 0 1356754 -343.19859 -343.19859 3.2672984e-05 -0.00018457699 0.00018750928 9.508666e-05 -343.19859 0 Loop time of 0.278228 on 1 procs for 529 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 = -343.198327438 -343.198594629 -343.198594629 Force two-norm initial, final = 0.278052 3.49243e-07 Force max component initial, final = 0.222761 2.32262e-07 Final line search alpha, max atom move = 1 2.32262e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21358 | 0.21358 | 0.21358 | 0.0 | 76.76 Neigh | 0.015608 | 0.015608 | 0.015608 | 0.0 | 5.61 Comm | 0.011855 | 0.011855 | 0.011855 | 0.0 | 4.26 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.06 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.19 Other | | 0.03648 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356754 -343.18838 -343.18838 6.7901411 -34.46239 -11.823025 66.655839 -343.18838 0 1356800 -343.18845 -343.18845 -2.1875181 -0.38262758 -3.7297505 -2.4501762 -343.18845 0 1356900 -343.18845 -343.18845 3.8136174 3.4787998 4.2745731 3.6874794 -343.18845 0 1357000 -343.18845 -343.18845 0.06725634 0.11550822 -0.00076223722 0.087023034 -343.18845 0 1357100 -343.18845 -343.18845 0.24157531 0.40427864 0.19024363 0.13020364 -343.18845 0 1357200 -343.18845 -343.18845 0.024656001 -0.0045811751 0.091316585 -0.012767406 -343.18845 0 1357300 -343.18845 -343.18845 0.010698659 0.0090547455 0.0011701533 0.021871077 -343.18845 0 1357400 -343.18845 -343.18845 0.0037883062 0.0010723093 0.0055815914 0.0047110178 -343.18845 0 1357428 -343.18845 -343.18845 0.0022491346 -0.0038310479 0.0070755987 0.003502853 -343.18845 0 Loop time of 0.443698 on 1 procs for 674 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.188381559 -343.188454682 -343.188454682 Force two-norm initial, final = 0.0996621 1.15366e-05 Force max component initial, final = 0.0825631 8.76432e-06 Final line search alpha, max atom move = 1 8.76432e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34488 | 0.34488 | 0.34488 | 0.0 | 77.73 Neigh | 0.0089028 | 0.0089028 | 0.0089028 | 0.0 | 2.01 Comm | 0.038198 | 0.038198 | 0.038198 | 0.0 | 8.61 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.06 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.15 Other | | 0.05079 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1357428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357428 -343.19819 -343.19819 -6.2333853 33.004942 11.39517 -63.100268 -343.19819 0 1357500 -343.19825 -343.19825 0.90372431 1.7977262 1.2110261 -0.29757928 -343.19825 0 1357600 -343.19826 -343.19826 0.18701025 0.38629854 0.30790077 -0.13316857 -343.19826 0 1357700 -343.19826 -343.19826 0.12828368 0.049038718 0.18599232 0.14981999 -343.19826 0 1357800 -343.19826 -343.19826 0.29751888 0.50081108 0.093572735 0.29817283 -343.19826 0 1357900 -343.19826 -343.19826 0.0013582652 0.001025385 5.6156378e-05 0.0029932541 -343.19826 0 1358000 -343.19826 -343.19826 0.0029030503 0.00054731101 0.0039745036 0.0041873363 -343.19826 0 1358100 -343.19826 -343.19826 0.00027916269 0.00092258359 4.9645599e-05 -0.00013474113 -343.19826 0 1358200 -343.19826 -343.19826 1.8422236e-06 -2.8795265e-06 4.0142485e-06 4.3919487e-06 -343.19826 0 1358300 -343.19826 -343.19826 -2.9390893e-08 -1.4091091e-08 -4.7015233e-08 -2.7066354e-08 -343.19826 0 1358389 -343.19826 -343.19826 -8.8310415e-09 -1.178633e-08 -5.5908651e-09 -9.115929e-09 -343.19826 0 Loop time of 0.443327 on 1 procs for 961 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.198186583 -343.198256534 -343.198256534 Force two-norm initial, final = 0.0947761 1.97937e-11 Force max component initial, final = 0.0781599 1.45988e-11 Final line search alpha, max atom move = 1 1.45988e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35947 | 0.35947 | 0.35947 | 0.0 | 81.08 Neigh | 0.0064569 | 0.0064569 | 0.0064569 | 0.0 | 1.46 Comm | 0.017729 | 0.017729 | 0.017729 | 0.0 | 4.00 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.05 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.21 Other | | 0.05851 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1358389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358389 -343.2275 -343.2275 -6.0526271 110.61162 46.261603 -175.0311 -343.2275 0 1358400 -343.2277 -343.2277 -5.4086436 3.5884866 -2.2459308 -17.568487 -343.2277 0 1358500 -343.22775 -343.22775 -1.8248798 -0.28209071 -2.0336244 -3.1589244 -343.22775 0 1358600 -343.22776 -343.22776 0.77696921 0.4465381 1.1661113 0.71825826 -343.22776 0 1358700 -343.22776 -343.22776 0.11029847 0.13353277 0.077538083 0.11982456 -343.22776 0 1358800 -343.22776 -343.22776 -0.2113144 0.12681359 -0.59078447 -0.16997232 -343.22776 0 1358900 -343.22776 -343.22776 -0.10743859 -0.016877178 -0.14912947 -0.15630912 -343.22776 0 1359000 -343.22776 -343.22776 -0.087245828 -0.088585485 -0.10478285 -0.068369148 -343.22776 0 1359100 -343.22776 -343.22776 -0.0077153092 0.016886935 -0.0046695697 -0.035363292 -343.22776 0 1359200 -343.22776 -343.22776 0.0013708491 -0.049546496 0.020349184 0.033309859 -343.22776 0 1359300 -343.22776 -343.22776 0.00032422681 -0.00049146888 0.0024761146 -0.0010119653 -343.22776 0 1359400 -343.22776 -343.22776 0.00012007845 -0.00099781372 0.000680092 0.00067795706 -343.22776 0 1359500 -343.22776 -343.22776 2.3113304e-09 -5.6133846e-07 -4.6275957e-07 1.031032e-06 -343.22776 0 1359600 -343.22776 -343.22776 -4.3297441e-09 9.2403791e-10 -1.0260601e-08 -3.6526689e-09 -343.22776 0 1359607 -343.22776 -343.22776 7.7950063e-10 -8.5823462e-10 5.6461307e-10 2.6321234e-09 -343.22776 0 Loop time of 1.0411 on 1 procs for 1218 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.227497534 -343.227758174 -343.227758174 Force two-norm initial, final = 0.269715 5.12974e-12 Force max component initial, final = 0.216802 3.26058e-12 Final line search alpha, max atom move = 1 3.26058e-12 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84401 | 0.84401 | 0.84401 | 0.0 | 81.07 Neigh | 0.02903 | 0.02903 | 0.02903 | 0.0 | 2.79 Comm | 0.025906 | 0.025906 | 0.025906 | 0.0 | 2.49 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.04 Modify | 0.02091 | 0.02091 | 0.02091 | 0.0 | 2.01 Other | | 0.1208 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1359607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359607 -343.27479 -343.27479 16.712798 206.71411 91.800441 -248.37616 -343.27479 0 1359700 -343.27528 -343.27528 -0.80525341 -1.7225501 0.011037535 -0.70424764 -343.27528 0 1359800 -343.27528 -343.27528 -0.68746775 -0.16032769 -1.4445427 -0.45753289 -343.27528 0 1359900 -343.27528 -343.27528 -0.19549648 -0.2297245 -0.070551728 -0.28621322 -343.27528 0 1360000 -343.27528 -343.27528 0.005822083 -0.023552513 0.039083641 0.0019351214 -343.27528 0 1360028 -343.27528 -343.27528 -0.0081474988 -0.018689699 -0.014206063 0.008453266 -343.27528 0 Loop time of 0.208655 on 1 procs for 421 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.274788208 -343.275281163 -343.275281163 Force two-norm initial, final = 0.424239 4.34465e-05 Force max component initial, final = 0.307645 2.31462e-05 Final line search alpha, max atom move = 1 2.31462e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15673 | 0.15673 | 0.15673 | 0.0 | 75.11 Neigh | 0.01787 | 0.01787 | 0.01787 | 0.0 | 8.56 Comm | 0.0088825 | 0.0088825 | 0.0088825 | 0.0 | 4.26 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.07 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.17 Other | | 0.02468 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360028 -343.33692 -343.33692 51.913255 305.90856 137.42007 -287.58887 -343.33692 0 1360100 -343.33759 -343.33759 0.26370858 -3.859729 -0.094452279 4.745307 -343.33759 0 1360200 -343.3376 -343.3376 0.063440775 0.06850622 0.035684047 0.086132058 -343.3376 0 1360300 -343.3376 -343.3376 0.41371068 0.4928314 0.67983109 0.068469551 -343.3376 0 1360400 -343.3376 -343.3376 -0.32299244 -0.33416016 -0.19497749 -0.43983967 -343.3376 0 1360500 -343.3376 -343.3376 0.070543911 0.076337337 0.037845565 0.097448832 -343.3376 0 1360504 -343.3376 -343.3376 -0.012673957 -0.019158434 0.035494655 -0.054358091 -343.3376 0 Loop time of 0.231925 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 = -343.336919203 -343.33760465 -343.33760465 Force two-norm initial, final = 0.555607 8.40291e-05 Force max component initial, final = 0.378905 6.73464e-05 Final line search alpha, max atom move = 1 6.73464e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1787 | 0.1787 | 0.1787 | 0.0 | 77.05 Neigh | 0.015563 | 0.015563 | 0.015563 | 0.0 | 6.71 Comm | 0.0093453 | 0.0093453 | 0.0093453 | 0.0 | 4.03 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.05 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.18 Other | | 0.02778 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1360504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360504 -343.4102 -343.4102 83.6815 386.22495 179.70562 -314.88607 -343.4102 0 1360600 -343.41105 -343.41105 3.8542717 5.0379862 3.8294168 2.695412 -343.41105 0 1360700 -343.41106 -343.41106 -0.30626598 -0.51541488 -0.010403969 -0.39297909 -343.41106 0 1360800 -343.41106 -343.41106 -0.053525173 -0.22934304 -0.085412391 0.15417991 -343.41106 0 1360900 -343.41106 -343.41106 0.045419754 0.055073224 0.042735612 0.038450424 -343.41106 0 1361000 -343.41106 -343.41106 -0.0074513815 -0.032668378 -0.0088955802 0.019209813 -343.41106 0 1361100 -343.41106 -343.41106 0.012399842 0.023603487 0.0098311947 0.0037648439 -343.41106 0 1361200 -343.41106 -343.41106 -0.0021034882 0.00039056386 -0.0020993789 -0.0046016495 -343.41106 0 1361300 -343.41106 -343.41106 6.7797401e-05 9.5277335e-05 -0.00010623675 0.00021435162 -343.41106 0 1361400 -343.41106 -343.41106 -5.0997054e-07 -4.6213379e-07 -3.3010001e-07 -7.3767782e-07 -343.41106 0 1361428 -343.41106 -343.41106 5.9283697e-09 1.3264534e-08 6.0516733e-09 -1.5310982e-09 -343.41106 0 Loop time of 0.475488 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 = -343.410203837 -343.411060932 -343.411060932 Force two-norm initial, final = 0.664661 3.32087e-11 Force max component initial, final = 0.478402 1.64267e-11 Final line search alpha, max atom move = 1 1.64267e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37563 | 0.37563 | 0.37563 | 0.0 | 79.00 Neigh | 0.016171 | 0.016171 | 0.016171 | 0.0 | 3.40 Comm | 0.019757 | 0.019757 | 0.019757 | 0.0 | 4.16 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.05 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.21 Other | | 0.06273 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1361428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361428 -343.49038 -343.49038 78.693532 397.56595 195.04399 -356.52935 -343.49038 0 1361500 -343.49148 -343.49148 0.089193763 7.4234301 -6.0432294 -1.1126195 -343.49148 0 1361600 -343.49149 -343.49149 2.4757912 1.0533163 5.2437748 1.1302824 -343.49149 0 1361700 -343.49149 -343.49149 0.077252493 -0.041612915 0.11797305 0.15539734 -343.49149 0 1361800 -343.49149 -343.49149 -0.058826242 -0.10011933 -0.062524937 -0.013834458 -343.49149 0 1361900 -343.49149 -343.49149 -0.00016568586 -0.00030848082 -0.00029796055 0.0001093838 -343.49149 0 1361975 -343.49149 -343.49149 1.0850168e-08 9.8129814e-07 -1.9288954e-06 9.8014775e-07 -343.49149 0 Loop time of 0.473918 on 1 procs for 547 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.490378479 -343.491494829 -343.491494829 Force two-norm initial, final = 0.71465 8.64499e-09 Force max component initial, final = 0.492482 2.38943e-09 Final line search alpha, max atom move = 1 2.38943e-09 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35824 | 0.35824 | 0.35824 | 0.0 | 75.59 Neigh | 0.021903 | 0.021903 | 0.021903 | 0.0 | 4.62 Comm | 0.012348 | 0.012348 | 0.012348 | 0.0 | 2.61 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.12 Other | | 0.08073 | | | 17.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1361975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361975 -343.57057 -343.57057 4.6723325 294.24853 155.94511 -436.17664 -343.57057 0 1362000 -343.5721 -343.5721 1.6722439 -12.738525 11.128016 6.627241 -343.5721 0 1362100 -343.5722 -343.5722 -11.731268 -23.842141 -10.037634 -1.3140307 -343.5722 0 1362200 -343.5722 -343.5722 0.045214992 0.17204336 0.81803522 -0.85443361 -343.5722 0 1362300 -343.5722 -343.5722 0.60895612 1.3758079 -0.028817059 0.47987751 -343.5722 0 1362400 -343.5722 -343.5722 0.20990965 0.4321817 0.091121668 0.10642559 -343.5722 0 1362500 -343.5722 -343.5722 -0.0048585236 0.014536234 -0.038306732 0.009194928 -343.5722 0 1362600 -343.5722 -343.5722 -9.9960065e-07 -2.4418928e-06 -0.00021845653 0.00021789962 -343.5722 0 1362700 -343.5722 -343.5722 -3.3906954e-07 -5.3586821e-06 -4.5790982e-06 8.9205717e-06 -343.5722 0 1362800 -343.5722 -343.5722 -1.8370874e-07 -1.3060683e-07 -1.6781572e-07 -2.5270366e-07 -343.5722 0 1362900 -343.5722 -343.5722 -2.3130273e-09 -5.4936312e-09 -2.7488465e-09 1.3033959e-09 -343.5722 0 1362911 -343.5722 -343.5722 -5.3367808e-10 1.5037615e-09 -1.6441549e-09 -1.4606408e-09 -343.5722 0 Loop time of 0.581233 on 1 procs for 936 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.570571544 -343.572202354 -343.572202354 Force two-norm initial, final = 0.696119 3.77882e-12 Force max component initial, final = 0.540348 2.03673e-12 Final line search alpha, max atom move = 1 2.03673e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46745 | 0.46745 | 0.46745 | 0.0 | 80.42 Neigh | 0.016018 | 0.016018 | 0.016018 | 0.0 | 2.76 Comm | 0.020076 | 0.020076 | 0.020076 | 0.0 | 3.45 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.06 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.16 Other | | 0.07642 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 1362911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362911 -343.64153 -343.64153 -100.23944 168.27514 48.261002 -517.25446 -343.64153 0 1363000 -343.64378 -343.64378 -17.916939 -5.6971972 -36.740881 -11.312738 -343.64378 0 1363100 -343.64381 -343.64381 -1.1556739 -1.9472264 2.108278 -3.6280733 -343.64381 0 1363200 -343.64381 -343.64381 -0.0081754963 -0.02610919 0.019046413 -0.017463712 -343.64381 0 1363300 -343.64381 -343.64381 0.002384693 -0.00054050317 0.0026683524 0.0050262299 -343.64381 0 1363400 -343.64381 -343.64381 -0.00033581631 -0.00048939713 -0.00010924065 -0.00040881114 -343.64381 0 1363500 -343.64381 -343.64381 -3.1877196e-06 -2.6871622e-06 4.5487742e-06 -1.1424771e-05 -343.64381 0 1363600 -343.64381 -343.64381 -4.4004956e-07 -2.0779734e-07 -5.9644699e-07 -5.1590435e-07 -343.64381 0 1363700 -343.64381 -343.64381 5.2131547e-09 6.6973219e-10 7.0201248e-09 7.9496071e-09 -343.64381 0 1363800 -343.64381 -343.64381 1.736711e-09 2.8204357e-09 1.6736439e-09 7.1605325e-10 -343.64381 0 1363839 -343.64381 -343.64381 4.8000947e-09 4.1143624e-09 4.110125e-09 6.1757968e-09 -343.64381 0 Loop time of 0.630227 on 1 procs for 928 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.64152988 -343.643814184 -343.643814184 Force two-norm initial, final = 0.699124 1.05776e-11 Force max component initial, final = 0.640799 7.65262e-12 Final line search alpha, max atom move = 1 7.65262e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47018 | 0.47018 | 0.47018 | 0.0 | 74.60 Neigh | 0.048356 | 0.048356 | 0.048356 | 0.0 | 7.67 Comm | 0.034031 | 0.034031 | 0.034031 | 0.0 | 5.40 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.04 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.15 Other | | 0.07644 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1363839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363839 -343.6951 -343.6951 -118.46233 200.92739 -53.956044 -502.35834 -343.6951 0 1363900 -343.69735 -343.69735 -22.388711 -34.755628 -27.319765 -5.0907414 -343.69735 0 1364000 -343.6974 -343.6974 4.8477073 14.961263 -5.2771472 4.8590058 -343.6974 0 1364100 -343.69741 -343.69741 -0.30745402 -0.17594285 -0.62724864 -0.11917056 -343.69741 0 1364200 -343.69741 -343.69741 -0.01480224 -0.27861258 0.18670793 0.047497922 -343.69741 0 1364227 -343.69741 -343.69741 -0.0047362026 -0.066269933 0.030258041 0.021803285 -343.69741 0 Loop time of 0.210189 on 1 procs for 388 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 = -343.695104397 -343.697411451 -343.697411451 Force two-norm initial, final = 0.694945 9.92211e-05 Force max component initial, final = 0.622298 8.20554e-05 Final line search alpha, max atom move = 1 8.20554e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14657 | 0.14657 | 0.14657 | 0.0 | 69.73 Neigh | 0.027807 | 0.027807 | 0.027807 | 0.0 | 13.23 Comm | 0.010646 | 0.010646 | 0.010646 | 0.0 | 5.07 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.06 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.22 Other | | 0.02459 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1364227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364227 -343.72554 -343.72554 -33.477858 384.49553 -107.97218 -376.95693 -343.72554 0 1364300 -343.72709 -343.72709 28.360847 35.39471 -4.2711637 53.958995 -343.72709 0 1364400 -343.72712 -343.72712 0.3929497 -0.4125584 1.2006559 0.39075163 -343.72712 0 1364500 -343.72712 -343.72712 2.3928923 1.2683267 1.7508461 4.1595039 -343.72712 0 1364600 -343.72712 -343.72712 0.00025156453 0.016280834 -0.036228159 0.020702018 -343.72712 0 1364700 -343.72712 -343.72712 0.0019541261 0.0090561088 0.0074512027 -0.010644933 -343.72712 0 1364800 -343.72712 -343.72712 0.00085366566 0.0024570857 -0.00096616106 0.0010700723 -343.72712 0 1364869 -343.72712 -343.72712 -0.00025575675 0.00010153957 -0.00049978617 -0.00036902364 -343.72712 0 Loop time of 0.338412 on 1 procs for 642 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 = -343.725539815 -343.727121112 -343.727121112 Force two-norm initial, final = 0.692384 8.64601e-07 Force max component initial, final = 0.476243 6.19195e-07 Final line search alpha, max atom move = 1 6.19195e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25722 | 0.25722 | 0.25722 | 0.0 | 76.01 Neigh | 0.020069 | 0.020069 | 0.020069 | 0.0 | 5.93 Comm | 0.014854 | 0.014854 | 0.014854 | 0.0 | 4.39 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.06 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.21 Other | | 0.04536 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1364869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364869 -343.73248 -343.73248 6.3798671 399.11099 -118.27548 -261.69591 -343.73248 0 1364900 -343.73331 -343.73331 -15.176064 -17.727136 7.458009 -35.259066 -343.73331 0 1365000 -343.73338 -343.73338 13.81455 8.7429063 24.55645 8.1442931 -343.73338 0 1365100 -343.73339 -343.73339 -0.74531787 -0.25060813 -0.81336713 -1.1719783 -343.73339 0 1365200 -343.73339 -343.73339 0.011532161 0.041292762 -0.037631421 0.03093514 -343.73339 0 1365300 -343.73339 -343.73339 -8.7443429e-07 0.00024006534 0.00013190426 -0.0003745929 -343.73339 0 1365400 -343.73339 -343.73339 -4.3122978e-07 -5.7321746e-07 -3.4567742e-07 -3.7479445e-07 -343.73339 0 1365422 -343.73339 -343.73339 -1.0443838e-07 -1.3437326e-07 -7.9420597e-08 -9.952129e-08 -343.73339 0 Loop time of 0.283165 on 1 procs for 553 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 = -343.732484915 -343.733386261 -343.733386261 Force two-norm initial, final = 0.614818 2.32449e-10 Force max component initial, final = 0.494319 1.66338e-10 Final line search alpha, max atom move = 1 1.66338e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21162 | 0.21162 | 0.21162 | 0.0 | 74.74 Neigh | 0.021167 | 0.021167 | 0.021167 | 0.0 | 7.48 Comm | 0.01275 | 0.01275 | 0.01275 | 0.0 | 4.50 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.08 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.19 Other | | 0.03687 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1365422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365422 -343.72684 -343.72684 12.897288 223.11992 -75.180435 -109.24762 -343.72684 0 1365500 -343.72712 -343.72712 6.7784565 10.60866 6.9170108 2.8096985 -343.72712 0 1365600 -343.72712 -343.72712 -0.16174425 0.020104395 0.31378646 -0.8191236 -343.72712 0 1365700 -343.72713 -343.72713 -0.31136019 -0.073759787 -0.26745327 -0.59286753 -343.72713 0 1365800 -343.72713 -343.72713 0.020715569 0.0080254843 0.037065895 0.017055326 -343.72713 0 1365900 -343.72713 -343.72713 -0.11887922 0.035531052 -0.089432869 -0.30273584 -343.72713 0 1366000 -343.72713 -343.72713 -0.00053365649 -0.00021382088 -0.0010093513 -0.0003777973 -343.72713 0 1366095 -343.72713 -343.72713 1.0671047e-07 -2.1324795e-07 -6.1962251e-07 1.1530019e-06 -343.72713 0 Loop time of 0.325151 on 1 procs for 673 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.726836785 -343.727127079 -343.727127079 Force two-norm initial, final = 0.324593 1.67329e-09 Force max component initial, final = 0.276335 1.42814e-09 Final line search alpha, max atom move = 1 1.42814e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26036 | 0.26036 | 0.26036 | 0.0 | 80.07 Neigh | 0.011626 | 0.011626 | 0.011626 | 0.0 | 3.58 Comm | 0.012625 | 0.012625 | 0.012625 | 0.0 | 3.88 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.07 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.20 Other | | 0.03968 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1366095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366095 -343.72058 -343.72058 43.312866 20.820187 -8.5120938 117.63051 -343.72058 0 1366100 -343.72081 -343.72081 -165.75685 -277.85815 -404.7016 185.28919 -343.72081 0 1366200 -343.72111 -343.72111 -2.5788448 -1.5167749 -1.8028615 -4.416898 -343.72111 0 1366300 -343.72112 -343.72112 -3.5817933 1.508953 2.0195294 -14.273862 -343.72112 0 1366400 -343.72113 -343.72113 0.21222665 0.59034667 -0.43822999 0.48456327 -343.72113 0 1366500 -343.72113 -343.72113 0.50247118 0.52358509 0.54655202 0.43727642 -343.72113 0 1366600 -343.72113 -343.72113 0.078932881 0.035949271 0.069403961 0.13144541 -343.72113 0 1366700 -343.72113 -343.72113 0.050055531 -0.017580972 0.08474622 0.083001345 -343.72113 0 1366800 -343.72113 -343.72113 -0.02098945 -0.022157174 -0.019343263 -0.021467912 -343.72113 0 1366900 -343.72113 -343.72113 -7.2613234e-05 -5.8844046e-05 -9.0217885e-05 -6.8777771e-05 -343.72113 0 1367000 -343.72113 -343.72113 -1.8956391e-09 -6.9222496e-08 -1.9091941e-08 8.262752e-08 -343.72113 0 1367040 -343.72113 -343.72113 5.3128491e-09 6.7364327e-09 6.7500382e-09 2.4520763e-09 -343.72113 0 Loop time of 0.562235 on 1 procs for 945 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.720579309 -343.721126894 -343.721126894 Force two-norm initial, final = 0.169832 1.45239e-11 Force max component initial, final = 0.145685 8.36026e-12 Final line search alpha, max atom move = 1 8.36026e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41351 | 0.41351 | 0.41351 | 0.0 | 73.55 Neigh | 0.025388 | 0.025388 | 0.025388 | 0.0 | 4.52 Comm | 0.037664 | 0.037664 | 0.037664 | 0.0 | 6.70 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.05 Modify | 0.016943 | 0.016943 | 0.016943 | 0.0 | 3.01 Other | | 0.06845 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1367040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367040 -343.70916 -343.70916 22.793181 -223.38902 15.874207 275.89435 -343.70916 0 1367100 -343.71011 -343.71011 18.41018 20.858957 25.697821 8.6737626 -343.71011 0 1367200 -343.71014 -343.71014 -2.921508 -2.4771678 -1.0196079 -5.2677482 -343.71014 0 1367300 -343.71014 -343.71014 0.0023176713 0.35192771 -0.14014719 -0.20482751 -343.71014 0 1367400 -343.71014 -343.71014 -0.13213261 -0.20417811 -0.11066688 -0.081552859 -343.71014 0 1367500 -343.71014 -343.71014 -0.16656703 -0.28696507 -0.053332024 -0.159404 -343.71014 0 1367600 -343.71014 -343.71014 0.00060085547 0.0086681306 -0.015574155 0.0087085909 -343.71014 0 1367700 -343.71014 -343.71014 -0.0097767482 -0.021680491 0.012176932 -0.019826686 -343.71014 0 1367800 -343.71014 -343.71014 0.005751886 0.0053338351 0.0066551304 0.0052666924 -343.71014 0 1367900 -343.71014 -343.71014 -3.0317101e-08 3.7794791e-09 6.5774803e-07 -7.5247881e-07 -343.71014 0 1367960 -343.71014 -343.71014 -3.9783554e-08 3.319775e-07 3.5175915e-07 -8.0308731e-07 -343.71014 0 Loop time of 0.670121 on 1 procs for 920 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.709156388 -343.710138702 -343.710138702 Force two-norm initial, final = 0.453901 1.18872e-09 Force max component initial, final = 0.341711 9.94506e-10 Final line search alpha, max atom move = 1 9.94506e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56684 | 0.56684 | 0.56684 | 0.0 | 84.59 Neigh | 0.017939 | 0.017939 | 0.017939 | 0.0 | 2.68 Comm | 0.019411 | 0.019411 | 0.019411 | 0.0 | 2.90 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.04 Modify | 0.0047946 | 0.0047946 | 0.0047946 | 0.0 | 0.72 Other | | 0.06088 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1367960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367960 -343.67651 -343.67651 -14.424134 -402.85457 -0.59697534 360.17914 -343.67651 0 1368000 -343.67788 -343.67788 9.4315634 14.249476 5.1261372 8.9190768 -343.67788 0 1368100 -343.67794 -343.67794 0.1782726 0.11656179 0.37553374 0.042722285 -343.67794 0 1368200 -343.67794 -343.67794 0.77258398 1.4062492 0.75140319 0.16009949 -343.67794 0 1368300 -343.67794 -343.67794 -0.013531798 -0.010651016 -0.010486688 -0.019457691 -343.67794 0 1368400 -343.67794 -343.67794 0.0026209519 0.0023786472 0.0029561798 0.0025280287 -343.67794 0 1368488 -343.67794 -343.67794 0.0013071087 0.0018974929 0.00087868252 0.0011451506 -343.67794 0 Loop time of 0.329791 on 1 procs for 528 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.676507673 -343.677941544 -343.677941544 Force two-norm initial, final = 0.683973 3.0527e-06 Force max component initial, final = 0.498977 2.35128e-06 Final line search alpha, max atom move = 1 2.35128e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26842 | 0.26842 | 0.26842 | 0.0 | 81.39 Neigh | 0.011959 | 0.011959 | 0.011959 | 0.0 | 3.63 Comm | 0.010495 | 0.010495 | 0.010495 | 0.0 | 3.18 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.04 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.16 Other | | 0.03825 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1368488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368488 -343.61539 -343.61539 42.144287 -338.26786 -41.260837 505.96156 -343.61539 0 1368500 -343.61738 -343.61738 -179.51945 -248.34839 -92.959939 -197.25002 -343.61738 0 1368600 -343.61766 -343.61766 7.0813316 7.398692 1.3408545 12.504448 -343.61766 0 1368700 -343.61768 -343.61768 0.63412372 0.36907612 0.43933146 1.0939636 -343.61768 0 1368800 -343.61768 -343.61768 -0.24798836 -0.11579286 -0.44253125 -0.18564098 -343.61768 0 1368900 -343.61768 -343.61768 0.00013444591 0.0077775646 -0.0092216781 0.0018474512 -343.61768 0 1369000 -343.61768 -343.61768 4.3081582e-05 0.00022670458 -0.00020592949 0.00010846965 -343.61768 0 1369100 -343.61768 -343.61768 1.7819458e-05 -7.0981602e-05 -6.8228838e-05 0.00019266881 -343.61768 0 1369198 -343.61768 -343.61768 6.4285318e-07 4.3495459e-07 8.5822418e-07 6.3538076e-07 -343.61768 0 Loop time of 0.339161 on 1 procs for 710 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 = -343.615394343 -343.617676 -343.617676 Force two-norm initial, final = 0.777763 4.83737e-09 Force max component initial, final = 0.626667 1.09549e-09 Final line search alpha, max atom move = 1 1.09549e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25431 | 0.25431 | 0.25431 | 0.0 | 74.98 Neigh | 0.027767 | 0.027767 | 0.027767 | 0.0 | 8.19 Comm | 0.015007 | 0.015007 | 0.015007 | 0.0 | 4.42 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.05 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.20 Other | | 0.04122 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1369198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369198 -343.53326 -343.53326 60.968968 -299.00949 -98.070588 579.98698 -343.53326 0 1369200 -343.53355 -343.53355 13.817077 32.165699 63.296889 -54.011358 -343.53355 0 1369300 -343.53594 -343.53594 3.3783681 2.6199829 3.8888851 3.6262362 -343.53594 0 1369400 -343.53597 -343.53597 0.94269822 1.7941711 0.43320963 0.60071394 -343.53597 0 1369500 -343.53597 -343.53597 0.073044257 0.059362729 0.078378922 0.08139112 -343.53597 0 1369600 -343.53597 -343.53597 -0.023173268 -0.10999931 -0.13128383 0.17176334 -343.53597 0 1369700 -343.53597 -343.53597 -3.9392799e-06 0.00077269013 -0.00024506428 -0.00053944368 -343.53597 0 1369800 -343.53597 -343.53597 -2.5054915e-07 -4.7890209e-06 4.5521194e-06 -5.1474598e-07 -343.53597 0 1369840 -343.53597 -343.53597 1.5878814e-08 -7.2733125e-08 -1.6860518e-07 2.8897474e-07 -343.53597 0 Loop time of 0.309671 on 1 procs for 642 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 = -343.533264921 -343.535967198 -343.535967198 Force two-norm initial, final = 0.841938 5.93821e-10 Force max component initial, final = 0.718361 3.578e-10 Final line search alpha, max atom move = 1 3.578e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23881 | 0.23881 | 0.23881 | 0.0 | 77.12 Neigh | 0.019809 | 0.019809 | 0.019809 | 0.0 | 6.40 Comm | 0.012793 | 0.012793 | 0.012793 | 0.0 | 4.13 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.06 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.18 Other | | 0.03751 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1369840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369840 -343.58892 -343.58892 64.576935 -7.3165494 434.51902 -233.47166 -343.58892 0 1369900 -343.58946 -343.58946 -1.5971687 -1.7211987 -1.6639699 -1.4063375 -343.58946 0 1370000 -343.58947 -343.58947 3.2336115 5.8864863 -3.08147 6.8958184 -343.58947 0 1370100 -343.58948 -343.58948 -0.088870563 -0.68747702 -0.040793846 0.46165918 -343.58948 0 1370200 -343.58948 -343.58948 0.37188392 0.23990108 0.011323554 0.86442713 -343.58948 0 1370300 -343.58948 -343.58948 0.028917777 0.052992548 0.040268243 -0.006507461 -343.58948 0 1370400 -343.58948 -343.58948 0.0084776771 0.04731263 0.031542822 -0.053422421 -343.58948 0 1370500 -343.58948 -343.58948 0.0079906732 -0.005038461 0.0093720247 0.019638456 -343.58948 0 1370600 -343.58948 -343.58948 -0.020826998 -0.027153199 -0.016204094 -0.0191237 -343.58948 0 1370700 -343.58948 -343.58948 -0.012233043 -0.027018786 -0.01357143 0.003891088 -343.58948 0 1370800 -343.58948 -343.58948 -0.00083104548 -0.0011390684 0.0021262463 -0.0034803143 -343.58948 0 1370900 -343.58948 -343.58948 -0.00051271131 -0.0037529947 -0.00048188153 0.0026967423 -343.58948 0 1371000 -343.58948 -343.58948 -3.594752e-08 2.1463667e-07 -5.1971599e-07 1.9723676e-07 -343.58948 0 1371100 -343.58948 -343.58948 5.4168959e-08 4.4523417e-08 1.0166138e-07 1.6322085e-08 -343.58948 0 1371166 -343.58948 -343.58948 3.8137809e-10 -1.6386649e-09 7.7118919e-11 2.7056803e-09 -343.58948 0 Loop time of 0.658256 on 1 procs for 1326 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.588921399 -343.589477106 -343.589477106 Force two-norm initial, final = 0.616024 4.29979e-12 Force max component initial, final = 0.538209 3.35231e-12 Final line search alpha, max atom move = 1 3.35231e-12 Iterations, force evaluations = 1326 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51796 | 0.51796 | 0.51796 | 0.0 | 78.69 Neigh | 0.023574 | 0.023574 | 0.023574 | 0.0 | 3.58 Comm | 0.028709 | 0.028709 | 0.028709 | 0.0 | 4.36 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.06 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.19 Other | | 0.08636 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 93 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 : 1371166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371166 -343.50523 -343.50523 34.456005 -296.17174 -131.81427 531.35402 -343.50523 0 1371200 -343.50733 -343.50733 7.0371562 8.4146954 -0.23202909 12.928802 -343.50733 0 1371300 -343.50747 -343.50747 -3.007646 -11.88623 1.7367022 1.1265902 -343.50747 0 1371400 -343.50749 -343.50749 0.44241199 0.38555085 0.51980773 0.4218774 -343.50749 0 1371500 -343.50749 -343.50749 -0.24844223 -0.73148142 0.0043224707 -0.01816775 -343.50749 0 1371600 -343.50749 -343.50749 0.0015698223 -0.0059411364 0.0017937841 0.0088568192 -343.50749 0 1371700 -343.50749 -343.50749 0.0037100571 0.0044597954 -0.0059758491 0.012646225 -343.50749 0 1371800 -343.50749 -343.50749 0.015145261 0.035160214 0.0056424822 0.004633088 -343.50749 0 1371900 -343.50749 -343.50749 0.0010209265 0.00076561925 0.0012680848 0.0010290755 -343.50749 0 1372000 -343.50749 -343.50749 3.0808621e-05 1.4439448e-05 3.8700219e-05 3.9286194e-05 -343.50749 0 1372100 -343.50749 -343.50749 6.1197621e-08 1.2871864e-06 -9.6752727e-07 -1.3606625e-07 -343.50749 0 1372187 -343.50749 -343.50749 -1.519348e-10 -1.9812503e-09 -2.6154816e-09 4.1409275e-09 -343.50749 0 Loop time of 0.49243 on 1 procs for 1021 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 = -343.50522903 -343.507486837 -343.507486837 Force two-norm initial, final = 0.792283 1.78719e-11 Force max component initial, final = 0.658202 5.1278e-12 Final line search alpha, max atom move = 1 5.1278e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38769 | 0.38769 | 0.38769 | 0.0 | 78.73 Neigh | 0.021345 | 0.021345 | 0.021345 | 0.0 | 4.33 Comm | 0.020141 | 0.020141 | 0.020141 | 0.0 | 4.09 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.06 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.19 Other | | 0.06202 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1372187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372187 -343.42165 -343.42165 -46.86377 -400.2562 -186.96973 446.63463 -343.42165 0 1372200 -343.42296 -343.42296 117.65205 125.45681 149.67639 77.822963 -343.42296 0 1372300 -343.42323 -343.42323 -2.4250997 -1.5941058 -0.0658841 -5.6153091 -343.42323 0 1372400 -343.42325 -343.42325 0.24505279 -1.7518941 1.4389636 1.0480888 -343.42325 0 1372500 -343.42325 -343.42325 -0.27407646 -0.27398122 -0.27307051 -0.27517764 -343.42325 0 1372600 -343.42325 -343.42325 -0.0011550695 0.010895684 -0.0268627 0.012501807 -343.42325 0 1372700 -343.42325 -343.42325 -0.00027186031 -0.00032501793 -0.0012018539 0.00071129089 -343.42325 0 1372800 -343.42325 -343.42325 -7.1537345e-07 -1.0892905e-06 -7.4883667e-07 -3.0799312e-07 -343.42325 0 1372900 -343.42325 -343.42325 4.2440672e-09 2.6557944e-08 6.8587454e-09 -2.0684487e-08 -343.42325 0 1373000 -343.42325 -343.42325 -1.9129973e-08 -2.562926e-08 -2.2243133e-08 -9.5175249e-09 -343.42325 0 1373029 -343.42325 -343.42325 3.2255015e-09 2.2119319e-09 4.6776735e-09 2.786899e-09 -343.42325 0 Loop time of 0.399366 on 1 procs for 842 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.421645975 -343.42324956 -343.42324956 Force two-norm initial, final = 0.792711 8.01642e-12 Force max component initial, final = 0.553274 5.79465e-12 Final line search alpha, max atom move = 1 5.79465e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30929 | 0.30929 | 0.30929 | 0.0 | 77.45 Neigh | 0.024119 | 0.024119 | 0.024119 | 0.0 | 6.04 Comm | 0.016754 | 0.016754 | 0.016754 | 0.0 | 4.20 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.05 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.19 Other | | 0.04822 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373029 -343.34312 -343.34312 -68.627748 -411.51592 -182.71045 388.34313 -343.34312 0 1373100 -343.34428 -343.34428 9.7343457 27.889907 -3.9205584 5.2336884 -343.34428 0 1373200 -343.34431 -343.34431 0.41251368 -4.86133 3.9379349 2.1609362 -343.34431 0 1373300 -343.34431 -343.34431 0.15039167 0.40732456 0.47928026 -0.4354298 -343.34431 0 1373400 -343.34431 -343.34431 -0.0054680612 -0.020145713 0.10657966 -0.10283813 -343.34431 0 1373500 -343.34431 -343.34431 -0.010962935 0.055966112 -0.035970453 -0.052884465 -343.34431 0 1373600 -343.34431 -343.34431 0.0048822828 -0.013340282 0.047446315 -0.019459185 -343.34431 0 1373700 -343.34431 -343.34431 0.00034010116 0.0047379408 0.0035585684 -0.0072762057 -343.34431 0 1373800 -343.34431 -343.34431 3.2227343e-05 -0.00092592019 -0.00030951651 0.0013321187 -343.34431 0 1373900 -343.34431 -343.34431 -1.668117e-07 -1.8935134e-07 -7.8240166e-08 -2.328436e-07 -343.34431 0 1374000 -343.34431 -343.34431 2.4841952e-09 1.695316e-09 -3.5137892e-10 6.1086485e-09 -343.34431 0 1374100 -343.34431 -343.34431 -1.8839716e-09 -4.7547721e-10 -1.4178943e-09 -3.7585435e-09 -343.34431 0 1374122 -343.34431 -343.34431 3.8109972e-10 2.5136266e-10 -1.9178137e-10 1.0837179e-09 -343.34431 0 Loop time of 0.663314 on 1 procs for 1093 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.343119402 -343.344309996 -343.344309996 Force two-norm initial, final = 0.747861 2.09601e-12 Force max component initial, final = 0.509752 1.34195e-12 Final line search alpha, max atom move = 1 1.34195e-12 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52816 | 0.52816 | 0.52816 | 0.0 | 79.63 Neigh | 0.015214 | 0.015214 | 0.015214 | 0.0 | 2.29 Comm | 0.036432 | 0.036432 | 0.036432 | 0.0 | 5.49 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.05 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.16 Other | | 0.08212 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1374122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374122 -343.2744 -343.2744 -43.015391 -340.49292 -141.91605 353.3628 -343.2744 0 1374200 -343.27534 -343.27534 -4.3805554 -0.72199546 -7.1306467 -5.289024 -343.27534 0 1374300 -343.27536 -343.27536 0.12103831 -0.22181149 -0.0076534627 0.5925799 -343.27536 0 1374400 -343.27536 -343.27536 -0.42857926 -0.64062117 -0.35313912 -0.2919775 -343.27536 0 1374500 -343.27536 -343.27536 -0.0055007135 -0.017174654 -0.11098064 0.11165316 -343.27536 0 1374600 -343.27536 -343.27536 0.00047369908 0.00048549744 0.00039140652 0.00054419327 -343.27536 0 1374700 -343.27536 -343.27536 5.0025662e-07 7.3449039e-06 3.512313e-06 -9.356447e-06 -343.27536 0 1374800 -343.27536 -343.27536 -1.0684755e-08 -1.6468024e-08 -5.8390256e-08 4.2804013e-08 -343.27536 0 1374846 -343.27536 -343.27536 -3.3516147e-08 -4.3046677e-08 -2.2494105e-08 -3.500766e-08 -343.27536 0 Loop time of 0.378605 on 1 procs for 724 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.274399521 -343.275360592 -343.275360592 Force two-norm initial, final = 0.6436 7.46711e-11 Force max component initial, final = 0.437695 5.3332e-11 Final line search alpha, max atom move = 1 5.3332e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3002 | 0.3002 | 0.3002 | 0.0 | 79.29 Neigh | 0.019152 | 0.019152 | 0.019152 | 0.0 | 5.06 Comm | 0.014576 | 0.014576 | 0.014576 | 0.0 | 3.85 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.04 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.21 Other | | 0.04372 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374846 -343.21931 -343.21931 -14.481541 -248.91421 -99.834158 305.30375 -343.21931 0 1374900 -343.22 -343.22 -4.3778264 34.658939 -3.3859939 -44.406424 -343.22 0 1375000 -343.22002 -343.22002 -0.59926558 1.6848751 -2.0990414 -1.3836305 -343.22002 0 1375100 -343.22002 -343.22002 -0.50596504 -0.80618096 0.24766261 -0.95937677 -343.22002 0 1375200 -343.22002 -343.22002 -0.07114027 -0.075432152 -0.18849011 0.050501448 -343.22002 0 1375300 -343.22002 -343.22002 -0.0016102468 -0.022101219 -0.0033195695 0.020590048 -343.22002 0 1375357 -343.22002 -343.22002 -0.016147054 0.0099402764 -0.047146287 -0.011235152 -343.22002 0 Loop time of 0.272814 on 1 procs for 511 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.219310449 -343.22001951 -343.22001951 Force two-norm initial, final = 0.513526 6.71537e-05 Force max component initial, final = 0.378158 5.83985e-05 Final line search alpha, max atom move = 1 5.83985e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1961 | 0.1961 | 0.1961 | 0.0 | 71.88 Neigh | 0.035449 | 0.035449 | 0.035449 | 0.0 | 12.99 Comm | 0.010834 | 0.010834 | 0.010834 | 0.0 | 3.97 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.06 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.17 Other | | 0.02981 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1375357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375357 -343.18121 -343.18121 9.2267236 -150.5543 -57.189939 235.42441 -343.18121 0 1375400 -343.18161 -343.18161 21.184446 34.142077 -9.2755438 38.686804 -343.18161 0 1375500 -343.18164 -343.18164 -0.40885022 0.27045025 0.015409293 -1.5124102 -343.18164 0 1375600 -343.18164 -343.18164 0.34282277 1.1309714 -0.26495928 0.16245621 -343.18164 0 1375700 -343.18164 -343.18164 -0.073100615 -0.17537651 -0.012975213 -0.03095012 -343.18164 0 1375800 -343.18164 -343.18164 0.031455643 -0.06727566 0.078711459 0.08293113 -343.18164 0 1375900 -343.18164 -343.18164 0.0047120721 0.0039982752 0.016425737 -0.0062877963 -343.18164 0 1376000 -343.18164 -343.18164 0.00076210356 0.001420252 0.00036134831 0.00050471035 -343.18164 0 1376100 -343.18164 -343.18164 0.0005946451 0.00064776125 0.00071632239 0.00041985166 -343.18164 0 1376200 -343.18164 -343.18164 1.4308563e-08 -3.2845303e-10 1.0682985e-07 -6.3575714e-08 -343.18164 0 1376300 -343.18164 -343.18164 -1.1389867e-09 -2.3262236e-09 -8.8439573e-09 7.7532208e-09 -343.18164 0 1376383 -343.18164 -343.18164 -3.3829868e-10 -1.1001123e-09 -5.2032768e-10 6.0554392e-10 -343.18164 0 Loop time of 0.491824 on 1 procs for 1026 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.181212887 -343.181642251 -343.181642251 Force two-norm initial, final = 0.362141 2.58205e-12 Force max component initial, final = 0.291605 1.36281e-12 Final line search alpha, max atom move = 1 1.36281e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37734 | 0.37734 | 0.37734 | 0.0 | 76.72 Neigh | 0.018264 | 0.018264 | 0.018264 | 0.0 | 3.71 Comm | 0.019461 | 0.019461 | 0.019461 | 0.0 | 3.96 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.05 Modify | 0.014189 | 0.014189 | 0.014189 | 0.0 | 2.89 Other | | 0.06233 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1376383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376383 -343.16207 -343.16207 13.614951 -66.416975 -23.265523 130.52735 -343.16207 0 1376400 -343.16221 -343.16221 -1.4750697 2.2671125 -4.9676332 -1.7246883 -343.16221 0 1376500 -343.16224 -343.16224 1.840755 1.7015973 0.87083794 2.9498299 -343.16224 0 1376600 -343.16224 -343.16224 -1.1429015 -0.95691953 -1.5042657 -0.96751933 -343.16224 0 1376700 -343.16224 -343.16224 0.05850265 0.0043571944 0.035668335 0.13548242 -343.16224 0 1376800 -343.16224 -343.16224 0.0003802216 -0.016062431 0.0020601129 0.015142983 -343.16224 0 1376900 -343.16224 -343.16224 -1.6007397e-05 0.00034208149 -0.00017044405 -0.00021965963 -343.16224 0 1377000 -343.16224 -343.16224 1.8895967e-06 -1.1470985e-05 1.0543859e-05 6.5959153e-06 -343.16224 0 1377100 -343.16224 -343.16224 -7.3236381e-08 -4.9872603e-07 -5.4789455e-08 3.3380634e-07 -343.16224 0 1377200 -343.16224 -343.16224 6.382388e-09 5.9609515e-09 6.1067148e-09 7.0794977e-09 -343.16224 0 1377204 -343.16224 -343.16224 3.3672123e-09 -2.698344e-09 1.8551419e-09 1.0944839e-08 -343.16224 0 Loop time of 0.359522 on 1 procs for 821 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 = -343.162072407 -343.162238278 -343.162238278 Force two-norm initial, final = 0.190252 1.72755e-11 Force max component initial, final = 0.16168 1.35563e-11 Final line search alpha, max atom move = 1 1.35563e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29104 | 0.29104 | 0.29104 | 0.0 | 80.95 Neigh | 0.0055306 | 0.0055306 | 0.0055306 | 0.0 | 1.54 Comm | 0.014757 | 0.014757 | 0.014757 | 0.0 | 4.10 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.06 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.20 Other | | 0.04726 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1377204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377204 -343.16226 -343.16226 0.087840629 0.1680565 0.12392031 -0.028454918 -343.16226 0 1377300 -343.1623 -343.1623 -5.933296 -4.4985696 -4.8872267 -8.4140918 -343.1623 0 1377400 -343.1623 -343.1623 0.85909396 0.25026419 0.97600109 1.3510166 -343.1623 0 1377500 -343.1623 -343.1623 0.11244692 0.25367235 0.13643893 -0.052770511 -343.1623 0 1377600 -343.1623 -343.1623 -0.0070669868 -0.010170635 -0.011952521 0.00092219583 -343.1623 0 1377699 -343.1623 -343.1623 -0.0083595976 0.015231731 0.032601469 -0.072911994 -343.1623 0 Loop time of 0.235104 on 1 procs for 495 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 = -343.162264746 -343.162303945 -343.162303945 Force two-norm initial, final = 0.0240148 0.000101112 Force max component initial, final = 0.00849111 9.03157e-05 Final line search alpha, max atom move = 1 9.03157e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19059 | 0.19059 | 0.19059 | 0.0 | 81.06 Neigh | 0.0039203 | 0.0039203 | 0.0039203 | 0.0 | 1.67 Comm | 0.0093234 | 0.0093234 | 0.0093234 | 0.0 | 3.97 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.05 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.21 Other | | 0.03068 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1377699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377699 -343.18168 -343.18168 -12.943893 66.080804 23.523907 -128.43639 -343.18168 0 1377700 -343.18169 -343.18169 27.001432 36.287894 23.491633 21.224769 -343.18169 0 1377800 -343.18184 -343.18184 -1.8669567 -0.39500133 -3.9505812 -1.2552874 -343.18184 0 1377900 -343.18184 -343.18184 -0.054817074 -0.81280186 0.41384756 0.23450308 -343.18184 0 1378000 -343.18184 -343.18184 -0.24546083 -0.13071367 -0.24213047 -0.36353837 -343.18184 0 1378100 -343.18184 -343.18184 -0.52761854 -0.35149396 -0.28836288 -0.94299878 -343.18184 0 1378200 -343.18184 -343.18184 0.094173511 0.14787424 0.11484134 0.019804952 -343.18184 0 1378300 -343.18184 -343.18184 0.034458997 0.024350845 0.059434759 0.019591387 -343.18184 0 1378366 -343.18184 -343.18184 0.015076355 0.024008334 0.0017764673 0.019444264 -343.18184 0 Loop time of 0.498212 on 1 procs for 667 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.181676024 -343.181840454 -343.181840454 Force two-norm initial, final = 0.187623 3.89764e-05 Force max component initial, final = 0.159093 2.9737e-05 Final line search alpha, max atom move = 1 2.9737e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41086 | 0.41086 | 0.41086 | 0.0 | 82.47 Neigh | 0.0084698 | 0.0084698 | 0.0084698 | 0.0 | 1.70 Comm | 0.02787 | 0.02787 | 0.02787 | 0.0 | 5.59 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.13 Other | | 0.05024 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1378366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378366 -343.21992 -343.21992 -8.17964 147.42773 57.476882 -229.44353 -343.21992 0 1378400 -343.22032 -343.22032 -2.7433141 -2.0997031 7.4128039 -13.543043 -343.22032 0 1378500 -343.22035 -343.22035 -0.37018727 -1.6843597 0.97238015 -0.39858229 -343.22035 0 1378600 -343.22035 -343.22035 -0.36742655 -0.096108293 -0.84567893 -0.16049243 -343.22035 0 1378700 -343.22035 -343.22035 -0.23878069 -0.34529547 -0.1616009 -0.2094457 -343.22035 0 1378800 -343.22035 -343.22035 0.049008784 0.059465339 0.056277104 0.031283908 -343.22035 0 1378900 -343.22035 -343.22035 0.0083861376 -0.0091605711 0.0094562901 0.024862694 -343.22035 0 1378935 -343.22035 -343.22035 -0.0095118365 0.0050806713 -0.021658452 -0.011957729 -343.22035 0 Loop time of 0.594027 on 1 procs for 569 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.21992351 -343.220346707 -343.220346707 Force two-norm initial, final = 0.353757 3.14123e-05 Force max component initial, final = 0.284204 2.68264e-05 Final line search alpha, max atom move = 1 2.68264e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47809 | 0.47809 | 0.47809 | 0.0 | 80.48 Neigh | 0.014292 | 0.014292 | 0.014292 | 0.0 | 2.41 Comm | 0.012135 | 0.012135 | 0.012135 | 0.0 | 2.04 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.10 Other | | 0.08879 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1378935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378935 -343.27511 -343.27511 16.315542 242.51257 100.30985 -293.87579 -343.27511 0 1379000 -343.27579 -343.27579 -2.1210141 5.7515746 -3.4033552 -8.7112617 -343.27579 0 1379100 -343.2758 -343.2758 0.64764885 0.49762778 1.1100984 0.33522033 -343.2758 0 1379200 -343.2758 -343.2758 -0.8689721 -0.92542618 -1.1830822 -0.49840791 -343.2758 0 1379300 -343.2758 -343.2758 -0.045400998 -0.092229424 -0.018454883 -0.025518688 -343.2758 0 1379400 -343.2758 -343.2758 -0.0048141273 -0.0040883713 -0.0038730145 -0.0064809963 -343.2758 0 1379500 -343.2758 -343.2758 -9.1912726e-05 -1.6065865e-05 -9.0129435e-05 -0.00016954288 -343.2758 0 1379600 -343.2758 -343.2758 -6.9006677e-08 -4.8826972e-07 -2.3858551e-07 5.198352e-07 -343.2758 0 1379644 -343.2758 -343.2758 1.4090956e-08 2.6008819e-08 1.4662425e-08 1.6016235e-09 -343.2758 0 Loop time of 0.546686 on 1 procs for 709 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.275113608 -343.275801025 -343.275801025 Force two-norm initial, final = 0.49767 5.40633e-11 Force max component initial, final = 0.364004 3.22096e-11 Final line search alpha, max atom move = 1 3.22096e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43528 | 0.43528 | 0.43528 | 0.0 | 79.62 Neigh | 0.03476 | 0.03476 | 0.03476 | 0.0 | 6.36 Comm | 0.028224 | 0.028224 | 0.028224 | 0.0 | 5.16 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.04 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.17 Other | | 0.04726 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 71 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379644 -343.34391 -343.34391 48.532407 333.07168 143.39461 -330.86907 -343.34391 0 1379700 -343.34479 -343.34479 -2.1896207 -2.1200938 -2.8767369 -1.5720315 -343.34479 0 1379800 -343.34482 -343.34482 -0.86628419 -1.7539905 -0.89724722 0.052385119 -343.34482 0 1379900 -343.34482 -343.34482 -0.044434306 -0.16124249 0.075120425 -0.047180857 -343.34482 0 1380000 -343.34482 -343.34482 -0.079683612 -0.22290747 -0.1237731 0.10762974 -343.34482 0 1380100 -343.34482 -343.34482 -0.4713869 -0.49960834 -0.65282511 -0.26172725 -343.34482 0 1380200 -343.34482 -343.34482 -0.075168208 -0.030938466 -0.099578163 -0.094987995 -343.34482 0 1380272 -343.34482 -343.34482 -0.011185315 -0.015906616 -0.011665806 -0.0059835223 -343.34482 0 Loop time of 0.394497 on 1 procs for 628 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.343914385 -343.344816063 -343.344816063 Force two-norm initial, final = 0.617955 3.10516e-05 Force max component initial, final = 0.412552 1.9698e-05 Final line search alpha, max atom move = 1 1.9698e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30152 | 0.30152 | 0.30152 | 0.0 | 76.43 Neigh | 0.021402 | 0.021402 | 0.021402 | 0.0 | 5.43 Comm | 0.014662 | 0.014662 | 0.014662 | 0.0 | 3.72 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.04 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.18 Other | | 0.05602 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380272 -343.42265 -343.42265 75.755588 400.13881 183.36267 -356.23472 -343.42265 0 1380300 -343.42366 -343.42366 -41.147688 -19.864138 -61.762263 -41.816664 -343.42366 0 1380400 -343.42372 -343.42372 3.3306546 6.617603 0.51689346 2.8574673 -343.42372 0 1380500 -343.42373 -343.42373 0.50682948 0.88372378 -0.10157929 0.73834395 -343.42373 0 1380600 -343.42373 -343.42373 0.011363996 0.043086075 -0.033378817 0.024384729 -343.42373 0 1380700 -343.42373 -343.42373 -0.00058574351 -0.0013318859 -0.0024437126 0.0020183679 -343.42373 0 1380800 -343.42373 -343.42373 0.00016714179 0.0001988602 0.00013377175 0.00016879343 -343.42373 0 1380849 -343.42373 -343.42373 -2.6126038e-05 -1.5997642e-05 -3.1544975e-05 -3.0835498e-05 -343.42373 0 Loop time of 0.32683 on 1 procs for 577 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.422647475 -343.42373033 -343.42373033 Force two-norm initial, final = 0.711502 6.76428e-08 Force max component initial, final = 0.495636 3.90741e-08 Final line search alpha, max atom move = 1 3.90741e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23018 | 0.23018 | 0.23018 | 0.0 | 70.43 Neigh | 0.019547 | 0.019547 | 0.019547 | 0.0 | 5.98 Comm | 0.02822 | 0.02822 | 0.02822 | 0.0 | 8.63 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.04 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.16 Other | | 0.04821 | | | 14.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380849 -343.50631 -343.50631 49.760538 375.65574 181.42557 -407.7997 -343.50631 0 1380900 -343.50769 -343.50769 2.0222049 -1.8264374 3.7483698 4.1446822 -343.50769 0 1381000 -343.50774 -343.50774 2.0438456 6.843892 -1.197775 0.48541975 -343.50774 0 1381100 -343.50774 -343.50774 0.5270067 1.4462562 -0.75978596 0.89454983 -343.50774 0 1381200 -343.50774 -343.50774 0.022997999 0.06252811 0.047409455 -0.040943568 -343.50774 0 1381300 -343.50774 -343.50774 -0.0017129081 -0.0086080301 0.0013603496 0.0021089562 -343.50774 0 1381400 -343.50774 -343.50774 -2.7319089e-05 -0.00028742539 0.00015254583 5.2922293e-05 -343.50774 0 1381465 -343.50774 -343.50774 -8.3231757e-06 4.8041745e-05 -4.8085189e-05 -2.4926083e-05 -343.50774 0 Loop time of 0.335205 on 1 procs for 616 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 = -343.506311679 -343.507744222 -343.507744222 Force two-norm initial, final = 0.735847 9.12921e-08 Force max component initial, final = 0.505155 5.95643e-08 Final line search alpha, max atom move = 1 5.95643e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25763 | 0.25763 | 0.25763 | 0.0 | 76.86 Neigh | 0.021588 | 0.021588 | 0.021588 | 0.0 | 6.44 Comm | 0.013622 | 0.013622 | 0.013622 | 0.0 | 4.06 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.06 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.20 Other | | 0.0415 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1381465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381465 -343.58719 -343.58719 -36.881915 251.79309 126.31452 -488.75336 -343.58719 0 1381500 -343.58908 -343.58908 -11.793135 -2.3216928 -12.916976 -20.140735 -343.58908 0 1381600 -343.58919 -343.58919 0.29379796 1.7407598 0.96117129 -1.8205372 -343.58919 0 1381700 -343.58919 -343.58919 -0.39531634 -0.7046228 -0.49671465 0.015388435 -343.58919 0 1381800 -343.58919 -343.58919 -0.081458475 0.11580422 -0.0896729 -0.27050674 -343.58919 0 1381900 -343.58919 -343.58919 -0.035287013 -0.052032034 0.0011906409 -0.055019646 -343.58919 0 1382000 -343.58919 -343.58919 -0.051567299 -0.0035993044 -0.1064942 -0.044608388 -343.58919 0 1382100 -343.58919 -343.58919 -0.0254474 -0.070584684 0.010914531 -0.016672046 -343.58919 0 1382113 -343.58919 -343.58919 0.021039512 -0.0070310947 0.036787126 0.033362505 -343.58919 0 Loop time of 0.303109 on 1 procs for 648 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 = -343.587187452 -343.589189076 -343.589189076 Force two-norm initial, final = 0.718393 8.78453e-05 Force max component initial, final = 0.605462 4.55686e-05 Final line search alpha, max atom move = 1 4.55686e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2349 | 0.2349 | 0.2349 | 0.0 | 77.50 Neigh | 0.017822 | 0.017822 | 0.017822 | 0.0 | 5.88 Comm | 0.012432 | 0.012432 | 0.012432 | 0.0 | 4.10 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.06 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.20 Other | | 0.03715 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1382113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382113 -343.65516 -343.65516 -99.93694 187.95302 36.098854 -523.8627 -343.65516 0 1382200 -343.65749 -343.65749 19.898209 9.1817737 22.051615 28.461239 -343.65749 0 1382300 -343.65751 -343.65751 -4.9477377 -14.308579 -6.3866271 5.8519932 -343.65751 0 1382400 -343.65751 -343.65751 1.190824 2.565678 0.27390784 0.73288621 -343.65751 0 1382500 -343.65751 -343.65751 0.015325252 0.013824954 0.01159464 0.020556164 -343.65751 0 1382600 -343.65751 -343.65751 0.0027970856 0.0042367868 0.0012863856 0.0028680844 -343.65751 0 1382696 -343.65751 -343.65751 0.00013171002 0.00013487228 0.00012655456 0.00013370322 -343.65751 0 Loop time of 0.331433 on 1 procs for 583 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 = -343.655158842 -343.657511315 -343.657511315 Force two-norm initial, final = 0.713375 3.29309e-07 Force max component initial, final = 0.648944 1.67017e-07 Final line search alpha, max atom move = 1 1.67017e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24011 | 0.24011 | 0.24011 | 0.0 | 72.45 Neigh | 0.02951 | 0.02951 | 0.02951 | 0.0 | 8.90 Comm | 0.014389 | 0.014389 | 0.014389 | 0.0 | 4.34 Output | 0.0060351 | 0.0060351 | 0.0060351 | 0.0 | 1.82 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.19 Other | | 0.04077 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1382696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382696 -343.70195 -343.70195 -67.969969 292.23236 -41.567805 -454.57446 -343.70195 0 1382700 -343.70234 -343.70234 274.29566 248.29121 404.01232 170.58347 -343.70234 0 1382800 -343.70391 -343.70391 2.5356639 15.310327 12.293216 -19.996552 -343.70391 0 1382900 -343.70395 -343.70395 -1.7691503 0.018251869 -6.335377 1.0096742 -343.70395 0 1383000 -343.70395 -343.70395 0.16781742 -0.025720636 0.31257194 0.21660097 -343.70395 0 1383100 -343.70395 -343.70395 0.049587669 0.033486614 0.10352118 0.011755214 -343.70395 0 1383200 -343.70395 -343.70395 -0.00072702112 -0.001099508 -0.00056968878 -0.00051186658 -343.70395 0 1383300 -343.70395 -343.70395 -0.00010127895 5.9851102e-05 -0.00015340352 -0.00021028443 -343.70395 0 1383364 -343.70395 -343.70395 2.2504583e-07 -2.6591918e-07 -1.1255661e-06 2.0666227e-06 -343.70395 0 Loop time of 0.499254 on 1 procs for 668 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.701950654 -343.70394671 -343.70394671 Force two-norm initial, final = 0.689028 5.54436e-09 Force max component initial, final = 0.56307 2.56048e-09 Final line search alpha, max atom move = 1 2.56048e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36918 | 0.36918 | 0.36918 | 0.0 | 73.95 Neigh | 0.023755 | 0.023755 | 0.023755 | 0.0 | 4.76 Comm | 0.031972 | 0.031972 | 0.031972 | 0.0 | 6.40 Output | 0.013695 | 0.013695 | 0.013695 | 0.0 | 2.74 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.16 Other | | 0.05986 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1383364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383364 -343.72338 -343.72338 10.395136 428.92494 -78.417721 -319.32181 -343.72338 0 1383400 -343.72454 -343.72454 -27.992956 -66.361361 -9.2894878 -8.32802 -343.72454 0 1383500 -343.7246 -343.7246 -9.1550453 0.86371833 -14.076164 -14.25269 -343.7246 0 1383600 -343.72461 -343.72461 -0.028975251 0.57525469 -1.511019 0.84883857 -343.72461 0 1383700 -343.72461 -343.72461 0.26893802 0.59173656 0.074546544 0.14053095 -343.72461 0 1383800 -343.72461 -343.72461 -0.0054666043 0.011440803 0.018107604 -0.04594822 -343.72461 0 1383900 -343.72461 -343.72461 -0.00075756446 -0.0074335962 0.0045011636 0.00065973924 -343.72461 0 1384000 -343.72461 -343.72461 -0.00025144814 -0.00041414772 0.0025996643 -0.002939861 -343.72461 0 1384100 -343.72461 -343.72461 0.00014089948 -7.8959069e-05 0.00026149296 0.00024016455 -343.72461 0 1384200 -343.72461 -343.72461 6.4827302e-09 -7.2324365e-09 2.8732296e-08 -2.051669e-09 -343.72461 0 1384300 -343.72461 -343.72461 -8.0909663e-09 -8.5709532e-10 -4.6030673e-09 -1.8812736e-08 -343.72461 0 1384400 -343.72461 -343.72461 -7.9063065e-10 -1.6343568e-10 -1.6808721e-09 -5.2758419e-10 -343.72461 0 1384466 -343.72461 -343.72461 5.2681311e-10 1.1955245e-09 -5.691424e-10 9.5405723e-10 -343.72461 0 Loop time of 0.567512 on 1 procs for 1102 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.723375748 -343.724607332 -343.724607332 Force two-norm initial, final = 0.678045 2.35649e-12 Force max component initial, final = 0.531264 1.47996e-12 Final line search alpha, max atom move = 1 1.47996e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40574 | 0.40574 | 0.40574 | 0.0 | 71.49 Neigh | 0.022007 | 0.022007 | 0.022007 | 0.0 | 3.88 Comm | 0.073669 | 0.073669 | 0.073669 | 0.0 | 12.98 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.04 Modify | 0.0024624 | 0.0024624 | 0.0024624 | 0.0 | 0.43 Other | | 0.0634 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1384466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384466 -343.72541 -343.72541 -3.8652673 305.27947 -84.159565 -232.71571 -343.72541 0 1384500 -343.72605 -343.72605 8.9278285 12.889677 10.756884 3.136925 -343.72605 0 1384600 -343.7261 -343.7261 -0.52216658 10.228134 -4.999811 -6.7948223 -343.7261 0 1384700 -343.72611 -343.72611 -0.15933435 0.30994826 -0.1095279 -0.6784234 -343.72611 0 1384800 -343.72611 -343.72611 -0.053377304 -0.024397837 -0.078194135 -0.05753994 -343.72611 0 1384900 -343.72611 -343.72611 0.0056019328 0.038491029 -0.0050034447 -0.016681786 -343.72611 0 1385000 -343.72611 -343.72611 -1.7803973e-05 -8.5984132e-05 5.140707e-05 -1.8834858e-05 -343.72611 0 1385082 -343.72611 -343.72611 -5.4930876e-06 -4.9071932e-06 -2.6364107e-07 -1.1308428e-05 -343.72611 0 Loop time of 0.274383 on 1 procs for 616 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 = -343.725411072 -343.72610665 -343.72610665 Force two-norm initial, final = 0.491996 1.53807e-08 Force max component initial, final = 0.37811 1.40083e-08 Final line search alpha, max atom move = 1 1.40083e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20916 | 0.20916 | 0.20916 | 0.0 | 76.23 Neigh | 0.02082 | 0.02082 | 0.02082 | 0.0 | 7.59 Comm | 0.01139 | 0.01139 | 0.01139 | 0.0 | 4.15 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.04 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.18 Other | | 0.03242 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385082 -343.72274 -343.72274 12.32153 101.02142 -22.219386 -41.837446 -343.72274 0 1385100 -343.72316 -343.72316 -8.9980598 -3.2097505 4.0924465 -27.876875 -343.72316 0 1385200 -343.72322 -343.72322 0.30220076 1.8077347 -1.0821593 0.18102691 -343.72322 0 1385300 -343.72324 -343.72324 -0.43657672 0.21885266 -0.50266673 -1.0259161 -343.72324 0 1385400 -343.72324 -343.72324 -0.011811219 0.0061317942 -0.041495425 -7.0025386e-05 -343.72324 0 1385500 -343.72324 -343.72324 0.0077837909 0.0057346855 0.024532021 -0.0069153334 -343.72324 0 1385600 -343.72324 -343.72324 -4.035358e-05 7.865172e-05 2.2194635e-05 -0.00022190709 -343.72324 0 1385637 -343.72324 -343.72324 3.3098996e-05 -0.00010087419 1.1112386e-05 0.00018905879 -343.72324 0 Loop time of 0.24402 on 1 procs for 555 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.722744898 -343.723242187 -343.723242187 Force two-norm initial, final = 0.153541 2.66312e-07 Force max component initial, final = 0.125115 2.3416e-07 Final line search alpha, max atom move = 1 2.3416e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19066 | 0.19066 | 0.19066 | 0.0 | 78.13 Neigh | 0.013088 | 0.013088 | 0.013088 | 0.0 | 5.36 Comm | 0.0099411 | 0.0099411 | 0.0099411 | 0.0 | 4.07 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.06 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.19 Other | | 0.02972 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1385637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385637 -343.7204 -343.7204 35.392989 -119.01278 46.77642 178.41532 -343.7204 0 1385700 -343.72094 -343.72094 17.333478 13.718251 8.8763187 29.405865 -343.72094 0 1385800 -343.72095 -343.72095 -7.0767919 -10.039546 -7.9868266 -3.2040028 -343.72095 0 1385900 -343.72095 -343.72095 0.22422762 0.27597333 0.11045568 0.28625384 -343.72095 0 1386000 -343.72095 -343.72095 0.00034034227 0.0032151318 0.0026190352 -0.0048131402 -343.72095 0 1386100 -343.72095 -343.72095 9.9406783e-06 5.8847764e-06 1.2397864e-05 1.1539395e-05 -343.72095 0 1386200 -343.72095 -343.72095 -1.9912355e-09 5.3482768e-09 -5.3976535e-09 -5.9243298e-09 -343.72095 0 1386285 -343.72095 -343.72095 1.1576467e-09 1.5079641e-09 2.3634016e-09 -3.9842555e-10 -343.72095 0 Loop time of 0.291792 on 1 procs for 648 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.720404988 -343.72094814 -343.72094814 Force two-norm initial, final = 0.284163 3.84217e-12 Force max component initial, final = 0.220967 2.92686e-12 Final line search alpha, max atom move = 1 2.92686e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23028 | 0.23028 | 0.23028 | 0.0 | 78.92 Neigh | 0.0123 | 0.0123 | 0.0123 | 0.0 | 4.22 Comm | 0.011747 | 0.011747 | 0.011747 | 0.0 | 4.03 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.04 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.19 Other | | 0.03679 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1386285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386285 -343.70443 -343.70443 2.8632025 -348.88991 56.798143 300.68138 -343.70443 0 1386300 -343.70544 -343.70544 14.319741 16.85198 18.073766 8.0334783 -343.70544 0 1386400 -343.70554 -343.70554 -1.276685 -0.61025882 -1.5769562 -1.6428399 -343.70554 0 1386500 -343.70555 -343.70555 -2.1753177 -1.9725207 -2.1642842 -2.3891483 -343.70555 0 1386600 -343.70555 -343.70555 0.079870258 0.069094002 0.090714669 0.079802104 -343.70555 0 1386700 -343.70555 -343.70555 2.7542584e-05 3.7085696e-05 -0.00019848403 0.00024402609 -343.70555 0 1386800 -343.70555 -343.70555 -1.5814127e-08 -1.2182692e-08 -1.3712538e-08 -2.1547151e-08 -343.70555 0 1386900 -343.70555 -343.70555 -8.3501884e-09 1.5809481e-10 -2.7126758e-09 -2.2495984e-08 -343.70555 0 1386975 -343.70555 -343.70555 2.1177683e-09 4.8357786e-10 1.4258731e-09 4.4438538e-09 -343.70555 0 Loop time of 0.297513 on 1 procs for 690 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 = -343.704427848 -343.705546514 -343.705546514 Force two-norm initial, final = 0.586968 5.91362e-12 Force max component initial, final = 0.432122 5.50275e-12 Final line search alpha, max atom move = 1 5.50275e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22813 | 0.22813 | 0.22813 | 0.0 | 76.68 Neigh | 0.020219 | 0.020219 | 0.020219 | 0.0 | 6.80 Comm | 0.012484 | 0.012484 | 0.012484 | 0.0 | 4.20 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.04 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.18 Other | | 0.03602 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1386975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386975 -343.66248 -343.66248 24.307121 -383.79306 31.208601 425.50582 -343.66248 0 1387000 -343.6642 -343.6642 -126.87632 -151.78539 -81.902346 -146.94123 -343.6642 0 1387100 -343.66432 -343.66432 1.4079092 -3.5975486 11.697688 -3.8764119 -343.66432 0 1387200 -343.66433 -343.66433 0.50013963 0.40089508 0.92985528 0.16966852 -343.66433 0 1387300 -343.66433 -343.66433 0.10596104 -0.19102021 0.4104257 0.098477637 -343.66433 0 1387400 -343.66433 -343.66433 0.035280654 0.051021474 0.051727447 0.0030930402 -343.66433 0 1387500 -343.66433 -343.66433 0.0059712363 0.020991974 -0.0060782358 0.0029999709 -343.66433 0 1387600 -343.66433 -343.66433 0.004002975 0.0068394783 0.0059483266 -0.00077887986 -343.66433 0 1387700 -343.66433 -343.66433 -0.025097474 -0.019711214 -0.022101562 -0.033479646 -343.66433 0 1387800 -343.66433 -343.66433 3.9292805e-08 1.3386453e-06 -3.5254103e-07 -8.6822583e-07 -343.66433 0 1387900 -343.66433 -343.66433 -7.0637962e-09 -3.3182446e-09 -1.221724e-08 -5.6559042e-09 -343.66433 0 1388000 -343.66433 -343.66433 1.8068977e-09 1.2279915e-09 7.1726286e-09 -2.9799271e-09 -343.66433 0 1388034 -343.66433 -343.66433 -8.9291512e-10 4.6305789e-11 -1.907861e-09 -8.171902e-10 -343.66433 0 Loop time of 0.454461 on 1 procs for 1059 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 = -343.662483383 -343.664327804 -343.664327804 Force two-norm initial, final = 0.729108 2.70057e-12 Force max component initial, final = 0.527019 2.36261e-12 Final line search alpha, max atom move = 1 2.36261e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35918 | 0.35918 | 0.35918 | 0.0 | 79.03 Neigh | 0.018563 | 0.018563 | 0.018563 | 0.0 | 4.08 Comm | 0.018406 | 0.018406 | 0.018406 | 0.0 | 4.05 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.05 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.19 Other | | 0.05722 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1388034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388034 -343.59478 -343.59478 82.240244 -276.05576 -33.813207 556.5897 -343.59478 0 1388100 -343.59729 -343.59729 3.8385008 3.9748998 4.801104 2.7394987 -343.59729 0 1388200 -343.59735 -343.59735 3.2175471 2.3209191 5.8562876 1.4754346 -343.59735 0 1388300 -343.59735 -343.59735 0.54124825 0.62319541 0.16073506 0.83981428 -343.59735 0 1388400 -343.59735 -343.59735 -0.00064228431 0.0032032508 -0.0024081619 -0.0027219419 -343.59735 0 1388432 -343.59735 -343.59735 -0.0060056878 -0.0066180953 -0.0060118269 -0.0053871413 -343.59735 0 Loop time of 0.209092 on 1 procs for 398 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.594777459 -343.597351913 -343.597351913 Force two-norm initial, final = 0.795493 1.5614e-05 Force max component initial, final = 0.689377 8.20027e-06 Final line search alpha, max atom move = 1 8.20027e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15155 | 0.15155 | 0.15155 | 0.0 | 72.48 Neigh | 0.024418 | 0.024418 | 0.024418 | 0.0 | 11.68 Comm | 0.009006 | 0.009006 | 0.009006 | 0.0 | 4.31 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.04 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.17 Other | | 0.02367 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 93 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388432 -343.51113 -343.51113 50.144413 -297.30554 -116.62191 564.36069 -343.51113 0 1388500 -343.51361 -343.51361 -25.263362 -53.718701 -44.935757 22.864371 -343.51361 0 1388600 -343.51367 -343.51367 0.87220981 1.3368052 0.49269875 0.78712545 -343.51367 0 1388700 -343.51367 -343.51367 -2.2898411 -0.87879397 -4.0296674 -1.9610619 -343.51367 0 1388800 -343.51367 -343.51367 -0.10432505 -0.27161577 0.010757929 -0.052117305 -343.51367 0 1388900 -343.51367 -343.51367 -0.11171423 -0.030256889 -0.17337808 -0.13150773 -343.51367 0 1389000 -343.51367 -343.51367 -0.12904456 0.10398263 -0.1269712 -0.3641451 -343.51367 0 1389100 -343.51367 -343.51367 -0.17263703 -0.19249048 0.016258305 -0.34167891 -343.51367 0 1389178 -343.51367 -343.51367 -0.019508736 -0.019218258 -0.019247727 -0.020060223 -343.51367 0 Loop time of 0.351054 on 1 procs for 746 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 = -343.511130233 -343.513669912 -343.513669912 Force two-norm initial, final = 0.826538 4.82887e-05 Force max component initial, final = 0.699038 2.48392e-05 Final line search alpha, max atom move = 1 2.48392e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27429 | 0.27429 | 0.27429 | 0.0 | 78.13 Neigh | 0.019378 | 0.019378 | 0.019378 | 0.0 | 5.52 Comm | 0.014469 | 0.014469 | 0.014469 | 0.0 | 4.12 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.04 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.21 Other | | 0.04205 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1389178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389178 -343.42322 -343.42322 -18.749804 -388.25273 -172.60858 504.6119 -343.42322 0 1389200 -343.42503 -343.42503 -84.781091 -154.81991 -69.569061 -29.954302 -343.42503 0 1389300 -343.42522 -343.42522 0.34155923 9.2061572 -3.188884 -4.9925954 -343.42522 0 1389400 -343.42523 -343.42523 -0.90775184 -5.3221412 -2.0226143 4.6215 -343.42523 0 1389500 -343.42523 -343.42523 0.13814114 0.10372514 0.25197504 0.058723258 -343.42523 0 1389600 -343.42523 -343.42523 0.17094242 0.14292181 0.13170217 0.23820329 -343.42523 0 1389700 -343.42523 -343.42523 -0.013416612 -0.02985677 0.054148336 -0.064541402 -343.42523 0 1389800 -343.42523 -343.42523 0.00031719998 0.014247147 -0.03325207 0.019956523 -343.42523 0 1389900 -343.42523 -343.42523 0.0065463235 -0.0034324332 0.024565082 -0.0014936781 -343.42523 0 1389999 -343.42523 -343.42523 -3.7815125e-05 -2.9246246e-05 -2.1462831e-05 -6.2736299e-05 -343.42523 0 Loop time of 0.382749 on 1 procs for 821 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 = -343.423218391 -343.425232765 -343.425232765 Force two-norm initial, final = 0.834791 2.08987e-07 Force max component initial, final = 0.625055 7.76818e-08 Final line search alpha, max atom move = 1 7.76818e-08 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30096 | 0.30096 | 0.30096 | 0.0 | 78.63 Neigh | 0.019667 | 0.019667 | 0.019667 | 0.0 | 5.14 Comm | 0.015439 | 0.015439 | 0.015439 | 0.0 | 4.03 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.05 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.19 Other | | 0.04577 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1389999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389999 -343.33933 -343.33933 -50.533658 -417.94668 -178.33244 444.67814 -343.33933 0 1390000 -343.33957 -343.33957 70.339579 8.7184291 87.448606 114.8517 -343.33957 0 1390100 -343.34084 -343.34084 -4.8429653 -2.089832 -14.081668 1.6426041 -343.34084 0 1390200 -343.34087 -343.34087 2.1424963 5.1298742 1.1590175 0.13859707 -343.34087 0 1390300 -343.34087 -343.34087 -0.16854124 0.23957697 -1.138291 0.39309031 -343.34087 0 1390400 -343.34087 -343.34087 0.00053485737 -0.0026091271 0.0049050237 -0.00069132446 -343.34087 0 1390500 -343.34087 -343.34087 0.00092367656 0.0037001102 0.00065935281 -0.0015884333 -343.34087 0 1390600 -343.34087 -343.34087 6.3632143e-06 -4.5646516e-05 4.2535879e-05 2.220028e-05 -343.34087 0 1390700 -343.34087 -343.34087 9.8003178e-07 -1.687333e-05 6.8032986e-06 1.3010127e-05 -343.34087 0 1390793 -343.34087 -343.34087 -4.3143205e-09 -3.6939716e-09 -8.3608742e-09 -8.8811583e-10 -343.34087 0 Loop time of 0.352138 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 = -343.339333389 -343.340867353 -343.340867353 Force two-norm initial, final = 0.801425 1.92013e-11 Force max component initial, final = 0.550811 1.03564e-11 Final line search alpha, max atom move = 1 1.03564e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28026 | 0.28026 | 0.28026 | 0.0 | 79.59 Neigh | 0.015131 | 0.015131 | 0.015131 | 0.0 | 4.30 Comm | 0.013657 | 0.013657 | 0.013657 | 0.0 | 3.88 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.05 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.17 Other | | 0.04232 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1390793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390793 -343.26437 -343.26437 -28.991329 -357.22224 -140.87915 411.12741 -343.26437 0 1390800 -343.26528 -343.26528 220.71237 132.47667 380.3931 149.26735 -343.26528 0 1390900 -343.26564 -343.26564 2.9084977 11.684109 7.2021802 -10.160796 -343.26564 0 1391000 -343.26564 -343.26564 -0.025750126 0.16598819 0.16801959 -0.41125816 -343.26564 0 1391100 -343.26564 -343.26564 0.077313527 0.18263001 0.259889 -0.21057842 -343.26564 0 1391200 -343.26564 -343.26564 0.0048093043 0.0018456061 0.0087217602 0.0038605467 -343.26564 0 1391300 -343.26564 -343.26564 -5.4829012e-05 -0.00012577367 7.3171848e-05 -0.00011188521 -343.26564 0 1391400 -343.26564 -343.26564 -4.4081063e-05 -6.1958743e-05 -7.7947755e-05 7.6633106e-06 -343.26564 0 1391500 -343.26564 -343.26564 7.5380199e-07 1.7036823e-06 1.4482004e-06 -8.9047669e-07 -343.26564 0 1391600 -343.26564 -343.26564 -7.0659808e-08 -4.3939659e-08 -5.4739557e-08 -1.1330021e-07 -343.26564 0 1391697 -343.26564 -343.26564 9.5962329e-10 1.3131043e-09 5.6900358e-10 9.9676201e-10 -343.26564 0 Loop time of 0.391415 on 1 procs for 904 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.264365215 -343.265643056 -343.265643056 Force two-norm initial, final = 0.710132 2.51061e-12 Force max component initial, final = 0.509236 1.62688e-12 Final line search alpha, max atom move = 1 1.62688e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31137 | 0.31137 | 0.31137 | 0.0 | 79.55 Neigh | 0.017502 | 0.017502 | 0.017502 | 0.0 | 4.47 Comm | 0.015596 | 0.015596 | 0.015596 | 0.0 | 3.98 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.04 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.17 Other | | 0.04611 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1391697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391697 -343.20223 -343.20223 -1.0756168 -271.60431 -97.439208 365.81667 -343.20223 0 1391700 -343.20247 -343.20247 -159.44255 3.7746193 -361.55015 -120.5521 -343.20247 0 1391800 -343.20323 -343.20323 -0.96453417 -0.30825143 -1.5476996 -1.0376514 -343.20323 0 1391900 -343.20323 -343.20323 -0.91718782 -2.3507236 -1.171414 0.77057418 -343.20323 0 1392000 -343.20323 -343.20323 0.036847444 0.025612933 0.1435678 -0.058638401 -343.20323 0 1392100 -343.20323 -343.20323 0.037953866 0.058927232 0.035811144 0.019123222 -343.20323 0 1392200 -343.20323 -343.20323 0.0056923181 0.0044812698 0.0042529155 0.008342769 -343.20323 0 1392210 -343.20323 -343.20323 3.4930017e-05 4.2128331e-05 -0.00045081334 0.00051347506 -343.20323 0 Loop time of 0.241061 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 = -343.202231983 -343.203229871 -343.203229871 Force two-norm initial, final = 0.589777 1.06548e-06 Force max component initial, final = 0.453109 6.35866e-07 Final line search alpha, max atom move = 1 6.35866e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.188 | 0.188 | 0.188 | 0.0 | 77.99 Neigh | 0.013685 | 0.013685 | 0.013685 | 0.0 | 5.68 Comm | 0.0097005 | 0.0097005 | 0.0097005 | 0.0 | 4.02 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.05 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.18 Other | | 0.0291 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1392210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392210 -343.15636 -343.15636 20.757726 -177.13106 -59.586998 298.99124 -343.15636 0 1392300 -343.15702 -343.15702 1.0378589 1.7753292 1.3289482 0.0092993435 -343.15702 0 1392400 -343.15703 -343.15703 0.37477619 1.4487457 1.0670234 -1.3914406 -343.15703 0 1392500 -343.15703 -343.15703 -0.3505646 -0.20342826 -0.15293182 -0.69533373 -343.15703 0 1392600 -343.15703 -343.15703 0.13856744 0.094743167 0.22435641 0.096602734 -343.15703 0 1392700 -343.15703 -343.15703 0.11684503 0.079072087 0.10727392 0.16418907 -343.15703 0 1392800 -343.15703 -343.15703 0.18891379 0.32143213 0.14666958 0.09863967 -343.15703 0 1392900 -343.15703 -343.15703 0.13523295 0.15843927 0.037206498 0.21005307 -343.15703 0 1393000 -343.15703 -343.15703 -0.0062867462 -0.046660961 0.061862156 -0.034061434 -343.15703 0 1393100 -343.15703 -343.15703 0.00025546087 -0.00055770401 0.0014913638 -0.00016727718 -343.15703 0 1393200 -343.15703 -343.15703 1.5954385e-06 1.396853e-06 -1.4694422e-06 4.8589045e-06 -343.15703 0 1393300 -343.15703 -343.15703 -1.1241481e-08 -7.2907236e-08 -1.5757398e-07 1.9675677e-07 -343.15703 0 1393400 -343.15703 -343.15703 -1.4295271e-08 -1.7928968e-08 -1.1794046e-08 -1.3162801e-08 -343.15703 0 1393409 -343.15703 -343.15703 2.0487881e-09 2.6907652e-09 2.272206e-09 1.183393e-09 -343.15703 0 Loop time of 0.524393 on 1 procs for 1199 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 = -343.156361093 -343.157031533 -343.157031533 Force two-norm initial, final = 0.448021 6.41593e-12 Force max component initial, final = 0.370345 3.33347e-12 Final line search alpha, max atom move = 1 3.33347e-12 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41562 | 0.41562 | 0.41562 | 0.0 | 79.26 Neigh | 0.021087 | 0.021087 | 0.021087 | 0.0 | 4.02 Comm | 0.02116 | 0.02116 | 0.02116 | 0.0 | 4.04 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.05 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.20 Other | | 0.06522 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 81 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393409 -343.1288 -343.1288 22.388164 -95.857446 -31.993904 195.01584 -343.1288 0 1393500 -343.12911 -343.12911 0.22979903 0.60511349 -0.15871725 0.24300084 -343.12911 0 1393600 -343.12911 -343.12911 0.82092776 0.67924315 0.42153156 1.3620086 -343.12911 0 1393700 -343.12911 -343.12911 0.8930483 0.93066131 1.9872112 -0.23872761 -343.12911 0 1393800 -343.12911 -343.12911 -0.00093912093 -0.012321176 -0.012240066 0.021743879 -343.12911 0 1393900 -343.12911 -343.12911 0.00033502469 0.00020963322 0.00024129342 0.00055414744 -343.12911 0 1394000 -343.12911 -343.12911 -6.759872e-05 -5.1816424e-05 -7.2589109e-05 -7.8390626e-05 -343.12911 0 1394100 -343.12911 -343.12911 3.2616551e-05 7.6086888e-06 4.120604e-05 4.9034924e-05 -343.12911 0 1394162 -343.12911 -343.12911 1.119801e-07 -2.3435383e-07 4.6144995e-07 1.088442e-07 -343.12911 0 Loop time of 0.357116 on 1 procs for 753 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.128797318 -343.129114552 -343.129114552 Force two-norm initial, final = 0.280628 8.57119e-10 Force max component initial, final = 0.241566 5.71623e-10 Final line search alpha, max atom move = 1 5.71623e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28217 | 0.28217 | 0.28217 | 0.0 | 79.01 Neigh | 0.014422 | 0.014422 | 0.014422 | 0.0 | 4.04 Comm | 0.014444 | 0.014444 | 0.014444 | 0.0 | 4.04 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.04 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.20 Other | | 0.04521 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1394162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394162 -343.11993 -343.11993 7.2211721 -31.22445 -10.915455 63.803421 -343.11993 0 1394200 -343.11999 -343.11999 -0.51226818 4.272056 4.6703093 -10.47917 -343.11999 0 1394300 -343.12 -343.12 -0.27835388 1.2954309 -1.8014911 -0.32900145 -343.12 0 1394400 -343.12 -343.12 -0.044715105 -0.023473944 0.0053023664 -0.11597374 -343.12 0 1394500 -343.12 -343.12 0.0054993592 0.027859675 0.0015351146 -0.012896712 -343.12 0 1394600 -343.12 -343.12 0.00010788729 0.0014560127 0.00082404976 -0.0019564006 -343.12 0 1394700 -343.12 -343.12 2.9690896e-06 1.0924517e-06 5.6928899e-06 2.1219272e-06 -343.12 0 1394800 -343.12 -343.12 3.2848595e-08 -1.2602676e-07 2.6207525e-07 -3.7502701e-08 -343.12 0 1394900 -343.12 -343.12 -8.5925914e-09 -1.357475e-08 5.1165127e-10 -1.2714676e-08 -343.12 0 1395000 -343.12 -343.12 -1.8528474e-09 3.3710166e-09 -7.1365667e-09 -1.792992e-09 -343.12 0 1395066 -343.12 -343.12 1.7251897e-09 1.7242001e-09 1.8098749e-09 1.6414941e-09 -343.12 0 Loop time of 0.397964 on 1 procs for 904 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 = -343.119930703 -343.119999383 -343.119999383 Force two-norm initial, final = 0.0945912 3.96118e-12 Force max component initial, final = 0.0790361 2.24201e-12 Final line search alpha, max atom move = 1 2.24201e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32413 | 0.32413 | 0.32413 | 0.0 | 81.45 Neigh | 0.0043154 | 0.0043154 | 0.0043154 | 0.0 | 1.08 Comm | 0.016026 | 0.016026 | 0.016026 | 0.0 | 4.03 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.05 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.21 Other | | 0.05245 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1395066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395066 -343.12959 -343.12959 -7.1595112 32.874482 11.73607 -66.089085 -343.12959 0 1395100 -343.12965 -343.12965 -8.6076459 -12.210296 -9.4864322 -4.1262097 -343.12965 0 1395200 -343.12966 -343.12966 0.087653059 1.0922149 0.81961914 -1.6488749 -343.12966 0 1395300 -343.12966 -343.12966 -0.46482708 -0.05249832 -0.67633125 -0.66565166 -343.12966 0 1395400 -343.12966 -343.12966 0.093365816 0.091020743 0.15615621 0.032920491 -343.12966 0 1395500 -343.12966 -343.12966 -0.001037622 -0.00042953799 -0.0052315691 0.0025482412 -343.12966 0 1395600 -343.12966 -343.12966 0.00070264062 0.00054899479 0.0010219591 0.00053696799 -343.12966 0 1395700 -343.12966 -343.12966 -1.8851551e-05 6.0117202e-06 -1.2695886e-05 -4.9870488e-05 -343.12966 0 1395800 -343.12966 -343.12966 -1.0878106e-06 -1.0483825e-06 -1.0250547e-06 -1.1899945e-06 -343.12966 0 1395900 -343.12966 -343.12966 7.2906379e-09 3.2906891e-09 1.5752168e-08 2.8290565e-09 -343.12966 0 1395933 -343.12966 -343.12966 1.1394454e-09 1.1905063e-09 6.4849256e-10 1.5793373e-09 -343.12966 0 Loop time of 0.386954 on 1 procs for 867 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 = -343.129587435 -343.129658624 -343.129658624 Force two-norm initial, final = 0.0979742 3.44991e-12 Force max component initial, final = 0.0818684 1.95647e-12 Final line search alpha, max atom move = 1 1.95647e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31363 | 0.31363 | 0.31363 | 0.0 | 81.05 Neigh | 0.0084121 | 0.0084121 | 0.0084121 | 0.0 | 2.17 Comm | 0.01508 | 0.01508 | 0.01508 | 0.0 | 3.90 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.05 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.20 Other | | 0.04889 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1395933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395933 -343.1578 -343.1578 -20.939373 96.326058 33.480192 -192.62437 -343.1578 0 1396000 -343.15811 -343.15811 -1.5879134 -2.7899791 -7.3892643 5.4155032 -343.15811 0 1396100 -343.15812 -343.15812 -0.39253366 0.37695463 -1.2786 -0.27595562 -343.15812 0 1396200 -343.15812 -343.15812 0.11080719 0.29221634 -0.4271085 0.46731373 -343.15812 0 1396300 -343.15812 -343.15812 -0.076431921 -0.095689337 -0.044554345 -0.089052082 -343.15812 0 1396400 -343.15812 -343.15812 -0.12090602 -0.039388846 -0.224539 -0.098790206 -343.15812 0 1396500 -343.15812 -343.15812 -0.074121293 -0.030105009 -0.13867558 -0.053583289 -343.15812 0 1396600 -343.15812 -343.15812 -0.0082107684 -0.0047324463 -0.00585586 -0.014043999 -343.15812 0 1396700 -343.15812 -343.15812 -9.2375547e-06 -1.9346827e-05 0.00023913566 -0.0002475015 -343.15812 0 1396800 -343.15812 -343.15812 -0.00026648225 -0.0004020507 -0.00030277398 -9.4622081e-05 -343.15812 0 1396900 -343.15812 -343.15812 4.0996372e-07 1.8983698e-06 -1.5582776e-07 -5.1265093e-07 -343.15812 0 1397000 -343.15812 -343.15812 -4.5046259e-08 6.5046312e-08 -1.1864041e-07 -8.1544678e-08 -343.15812 0 1397050 -343.15812 -343.15812 1.4310056e-09 6.7003207e-10 3.1904278e-10 3.3039419e-09 -343.15812 0 Loop time of 0.510709 on 1 procs for 1117 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 = -343.157802561 -343.158122169 -343.158122169 Force two-norm initial, final = 0.278262 5.32306e-12 Force max component initial, final = 0.238612 4.09305e-12 Final line search alpha, max atom move = 1 4.09305e-12 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4096 | 0.4096 | 0.4096 | 0.0 | 80.20 Neigh | 0.017479 | 0.017479 | 0.017479 | 0.0 | 3.42 Comm | 0.019687 | 0.019687 | 0.019687 | 0.0 | 3.85 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.04 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.20 Other | | 0.06275 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1397050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397050 -343.20417 -343.20417 -18.159001 174.62891 61.304848 -290.41077 -343.20417 0 1397100 -343.2048 -343.2048 -12.807624 -8.018763 -3.3603139 -27.043796 -343.2048 0 1397200 -343.20483 -343.20483 -0.026203121 -3.8049177 3.4163663 0.30994204 -343.20483 0 1397300 -343.20484 -343.20484 0.010878207 0.45658168 -0.25604334 -0.16790372 -343.20484 0 1397400 -343.20484 -343.20484 0.038115098 0.027671696 0.095385522 -0.0087119232 -343.20484 0 1397500 -343.20484 -343.20484 -0.00045401401 0.0023923375 -0.010691447 0.006937067 -343.20484 0 1397600 -343.20484 -343.20484 0.00018457393 0.00031365964 -0.0012587264 0.0014987886 -343.20484 0 1397626 -343.20484 -343.20484 1.4095489e-05 0.00025179715 -0.00077952511 0.00057001442 -343.20484 0 Loop time of 0.296628 on 1 procs for 576 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 = -343.204172253 -343.204835958 -343.204835958 Force two-norm initial, final = 0.437357 1.32635e-06 Force max component initial, final = 0.359731 9.65547e-07 Final line search alpha, max atom move = 1 9.65547e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22595 | 0.22595 | 0.22595 | 0.0 | 76.17 Neigh | 0.02332 | 0.02332 | 0.02332 | 0.0 | 7.86 Comm | 0.012012 | 0.012012 | 0.012012 | 0.0 | 4.05 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.05 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.17 Other | | 0.0347 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 91 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397626 -343.26672 -343.26672 5.0521243 265.96866 99.221159 -350.03344 -343.26672 0 1397700 -343.26766 -343.26766 -18.100185 -3.8369162 -39.094393 -11.369247 -343.26766 0 1397800 -343.26769 -343.26769 -0.73466663 -0.60792889 -1.5395758 -0.056495138 -343.26769 0 1397900 -343.26769 -343.26769 -0.093439372 -0.2566681 -0.33830822 0.3146582 -343.26769 0 1398000 -343.26769 -343.26769 -0.00094447357 -0.0031130333 -0.0016909079 0.0019705205 -343.26769 0 1398100 -343.26769 -343.26769 -0.00047831791 -0.00058532996 0.0025984799 -0.0034481036 -343.26769 0 1398200 -343.26769 -343.26769 -1.6432782e-06 -1.9250444e-06 -2.6126538e-06 -3.9213649e-07 -343.26769 0 1398300 -343.26769 -343.26769 9.3997966e-08 1.5661249e-07 1.1898181e-07 6.399604e-09 -343.26769 0 1398400 -343.26769 -343.26769 -1.5565344e-08 -2.3457961e-08 -2.1018654e-08 -2.2194177e-09 -343.26769 0 1398500 -343.26769 -343.26769 1.426229e-09 1.3807542e-09 -1.8447268e-09 4.7426596e-09 -343.26769 0 1398511 -343.26769 -343.26769 4.837439e-09 6.2171527e-09 3.72273e-09 4.5724342e-09 -343.26769 0 Loop time of 0.400118 on 1 procs for 885 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 = -343.266716656 -343.267685401 -343.267685401 Force two-norm initial, final = 0.570075 1.07362e-11 Force max component initial, final = 0.433568 7.69916e-12 Final line search alpha, max atom move = 1 7.69916e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31871 | 0.31871 | 0.31871 | 0.0 | 79.65 Neigh | 0.015967 | 0.015967 | 0.015967 | 0.0 | 3.99 Comm | 0.015754 | 0.015754 | 0.015754 | 0.0 | 3.94 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.05 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.19 Other | | 0.04873 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1398511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398511 -343.34202 -343.34202 36.783562 350.28923 143.57121 -383.50975 -343.34202 0 1398600 -343.3432 -343.3432 -28.425031 -20.007099 -25.175586 -40.092408 -343.3432 0 1398700 -343.34322 -343.34322 0.61457409 0.64501819 0.577628 0.62107608 -343.34322 0 1398800 -343.34322 -343.34322 -0.024590547 -0.13425168 -0.15858596 0.219066 -343.34322 0 1398900 -343.34322 -343.34322 0.00017981163 0.00029381122 0.00040559895 -0.00015997529 -343.34322 0 1399000 -343.34322 -343.34322 1.1782675e-05 2.6071986e-06 7.3102888e-06 2.5430537e-05 -343.34322 0 1399100 -343.34322 -343.34322 1.8908543e-07 2.9522472e-07 2.0889981e-08 2.5114159e-07 -343.34322 0 1399200 -343.34322 -343.34322 -4.6836561e-10 8.1330813e-09 -3.3659367e-09 -6.1722414e-09 -343.34322 0 1399300 -343.34322 -343.34322 -2.5880178e-10 -1.9479025e-09 8.5546404e-10 3.1603308e-10 -343.34322 0 1399348 -343.34322 -343.34322 6.0036076e-10 8.2447989e-10 3.9054012e-10 5.8606228e-10 -343.34322 0 Loop time of 0.392634 on 1 procs for 837 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 = -343.342019496 -343.343220903 -343.343220903 Force two-norm initial, final = 0.679503 1.80383e-12 Force max component initial, final = 0.475024 1.02096e-12 Final line search alpha, max atom move = 1 1.02096e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30757 | 0.30757 | 0.30757 | 0.0 | 78.34 Neigh | 0.020082 | 0.020082 | 0.020082 | 0.0 | 5.11 Comm | 0.016037 | 0.016037 | 0.016037 | 0.0 | 4.08 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.05 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.20 Other | | 0.04797 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399348 -343.42631 -343.42631 57.607662 403.85964 177.72538 -408.76203 -343.42631 0 1399400 -343.42767 -343.42767 0.39828534 14.566559 6.5234641 -19.895167 -343.42767 0 1399500 -343.42771 -343.42771 -4.5427503 -1.956954 -10.868323 -0.80297407 -343.42771 0 1399600 -343.42772 -343.42772 0.21337195 0.39677719 0.11832137 0.12501728 -343.42772 0 1399700 -343.42772 -343.42772 0.0044224232 0.0095356537 0.026972511 -0.023240895 -343.42772 0 1399800 -343.42772 -343.42772 0.0047993091 -0.023315884 0.0050122231 0.032701588 -343.42772 0 1399900 -343.42772 -343.42772 0.0010097995 0.00080702591 0.0012237323 0.00099864035 -343.42772 0 1400000 -343.42772 -343.42772 9.3706453e-06 9.2772909e-05 -6.4304863e-05 -3.5610935e-07 -343.42772 0 1400100 -343.42772 -343.42772 5.3963416e-07 -1.7020555e-06 1.965488e-05 -1.6333922e-05 -343.42772 0 1400102 -343.42772 -343.42772 -2.4806628e-06 -2.8381639e-06 -2.2888586e-06 -2.3149658e-06 -343.42772 0 Loop time of 0.360973 on 1 procs for 754 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.42630986 -343.427715458 -343.427715458 Force two-norm initial, final = 0.757421 5.76475e-09 Force max component initial, final = 0.506308 3.51447e-09 Final line search alpha, max atom move = 1 3.51447e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28059 | 0.28059 | 0.28059 | 0.0 | 77.73 Neigh | 0.020659 | 0.020659 | 0.020659 | 0.0 | 5.72 Comm | 0.014783 | 0.014783 | 0.014783 | 0.0 | 4.10 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.05 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.20 Other | | 0.04404 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400102 -343.5141 -343.5141 18.934371 355.83909 164.26593 -463.3019 -343.5141 0 1400200 -343.5159 -343.5159 5.4939325 0.91342817 4.7661143 10.802255 -343.5159 0 1400300 -343.51592 -343.51592 0.95807109 0.40614325 -0.63621439 3.1042844 -343.51592 0 1400400 -343.51592 -343.51592 -0.011790982 0.066841911 -0.13810137 0.035886512 -343.51592 0 1400500 -343.51592 -343.51592 -0.04419479 -0.039382692 -0.048849351 -0.044352326 -343.51592 0 1400600 -343.51592 -343.51592 -4.0105738e-05 -7.0244669e-05 -5.9104901e-05 9.0323569e-06 -343.51592 0 1400638 -343.51592 -343.51592 -0.00011093906 -0.00015323525 -6.9026275e-05 -0.00011055564 -343.51592 0 Loop time of 0.263543 on 1 procs for 536 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 = -343.514104828 -343.515922642 -343.515922642 Force two-norm initial, final = 0.767876 3.21965e-07 Force max component initial, final = 0.573886 1.89755e-07 Final line search alpha, max atom move = 1 1.89755e-07 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19351 | 0.19351 | 0.19351 | 0.0 | 73.42 Neigh | 0.025347 | 0.025347 | 0.025347 | 0.0 | 9.62 Comm | 0.013052 | 0.013052 | 0.013052 | 0.0 | 4.95 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.05 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.18 Other | | 0.03105 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1400638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400638 -343.59653 -343.59653 -55.410012 250.55022 108.93335 -525.71361 -343.59653 0 1400700 -343.59878 -343.59878 -20.527476 -34.414715 12.487019 -39.654732 -343.59878 0 1400800 -343.59883 -343.59883 -1.9017707 -0.039931014 -3.041487 -2.623894 -343.59883 0 1400900 -343.59883 -343.59883 -0.5828558 -0.64358161 -0.51713655 -0.58784925 -343.59883 0 1401000 -343.59883 -343.59883 -0.040507689 -0.21876032 0.16275941 -0.065522156 -343.59883 0 1401100 -343.59883 -343.59883 -0.0010241424 -0.00097172486 -0.00098598626 -0.0011147162 -343.59883 0 1401168 -343.59883 -343.59883 -1.5630223e-05 8.4837518e-05 -6.2679016e-05 -6.9049172e-05 -343.59883 0 Loop time of 0.241462 on 1 procs for 530 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 = -343.596529071 -343.598831263 -343.598831263 Force two-norm initial, final = 0.755147 2.02197e-07 Force max component initial, final = 0.651207 1.05056e-07 Final line search alpha, max atom move = 1 1.05056e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.188 | 0.188 | 0.188 | 0.0 | 77.86 Neigh | 0.01381 | 0.01381 | 0.01381 | 0.0 | 5.72 Comm | 0.0098493 | 0.0098493 | 0.0098493 | 0.0 | 4.08 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.05 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.20 Other | | 0.0292 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401168 -343.66244 -343.66244 -68.954861 253.61347 48.705001 -509.18305 -343.66244 0 1401200 -343.66459 -343.66459 -9.7328944 5.4488322 -16.282721 -18.364794 -343.66459 0 1401300 -343.66469 -343.66469 -6.4714592 -7.6211555 -7.8654453 -3.9277767 -343.66469 0 1401400 -343.66471 -343.66471 0.032042103 -0.061222489 0.34079486 -0.18344606 -343.66471 0 1401500 -343.66471 -343.66471 -0.009135207 0.039378628 0.024332154 -0.091116403 -343.66471 0 1401587 -343.66471 -343.66471 0.0028025362 -0.0014173129 0.0046653733 0.0051595483 -343.66471 0 Loop time of 0.226618 on 1 procs for 419 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 = -343.66244135 -343.664707435 -343.664707435 Force two-norm initial, final = 0.727919 2.38098e-05 Force max component initial, final = 0.630712 6.39284e-06 Final line search alpha, max atom move = 1 6.39284e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15617 | 0.15617 | 0.15617 | 0.0 | 68.91 Neigh | 0.033901 | 0.033901 | 0.033901 | 0.0 | 14.96 Comm | 0.010505 | 0.010505 | 0.010505 | 0.0 | 4.64 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.05 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.18 Other | | 0.02553 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401587 -343.70338 -343.70338 2.6342106 396.9535 2.6429354 -391.6938 -343.70338 0 1401600 -343.70462 -343.70462 58.397231 111.25498 20.560906 43.375813 -343.70462 0 1401700 -343.70497 -343.70497 -9.6186004 -9.3820034 -14.48368 -4.9901173 -343.70497 0 1401800 -343.70498 -343.70498 0.17029378 0.0082675128 0.12383456 0.37877928 -343.70498 0 1401900 -343.70498 -343.70498 -0.12268108 0.055327927 -0.25488189 -0.16848929 -343.70498 0 1402000 -343.70498 -343.70498 -0.016626141 -0.056520137 -0.04191129 0.048553003 -343.70498 0 1402100 -343.70498 -343.70498 -0.00051586786 -0.00036608202 -0.00040134551 -0.00078017605 -343.70498 0 1402200 -343.70498 -343.70498 -1.9194053e-05 -1.8466244e-05 -1.101163e-05 -2.8104286e-05 -343.70498 0 1402300 -343.70498 -343.70498 8.3520827e-07 1.2938112e-06 5.0600034e-07 7.0581326e-07 -343.70498 0 1402400 -343.70498 -343.70498 5.0166741e-08 6.3873454e-08 2.9511589e-08 5.711518e-08 -343.70498 0 1402467 -343.70498 -343.70498 -1.5338789e-09 -1.269285e-09 -1.2761104e-09 -2.0562413e-09 -343.70498 0 Loop time of 0.378132 on 1 procs for 880 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 = -343.703379753 -343.704981565 -343.704981565 Force two-norm initial, final = 0.703616 3.97686e-12 Force max component initial, final = 0.491674 2.54768e-12 Final line search alpha, max atom move = 1 2.54768e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29772 | 0.29772 | 0.29772 | 0.0 | 78.73 Neigh | 0.017589 | 0.017589 | 0.017589 | 0.0 | 4.65 Comm | 0.01538 | 0.01538 | 0.01538 | 0.0 | 4.07 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.05 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.19 Other | | 0.04653 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1402467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402467 -343.71922 -343.71922 19.970148 379.47041 -27.04155 -292.51841 -343.71922 0 1402500 -343.72017 -343.72017 -26.31601 8.8797854 -37.174143 -50.653671 -343.72017 0 1402600 -343.72026 -343.72026 -0.09891176 6.2811508 2.9168717 -9.4947578 -343.72026 0 1402700 -343.72026 -343.72026 0.44140326 0.47367382 1.0146004 -0.16406447 -343.72026 0 1402800 -343.72026 -343.72026 0.018740233 0.041481771 0.022672842 -0.0079339134 -343.72026 0 1402900 -343.72026 -343.72026 0.011749608 0.004507411 0.014827544 0.01591387 -343.72026 0 1403000 -343.72026 -343.72026 0.00028330054 0.000111466 0.00023902377 0.00049941184 -343.72026 0 1403100 -343.72026 -343.72026 2.9697367e-05 4.9492644e-05 4.4730824e-05 -5.131367e-06 -343.72026 0 1403120 -343.72026 -343.72026 5.896204e-06 2.7201218e-06 7.7914219e-06 7.1770683e-06 -343.72026 0 Loop time of 0.280355 on 1 procs for 653 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 = -343.719216408 -343.720259193 -343.720259193 Force two-norm initial, final = 0.601871 1.41949e-08 Force max component initial, final = 0.470018 9.65236e-09 Final line search alpha, max atom move = 1 9.65236e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21726 | 0.21726 | 0.21726 | 0.0 | 77.50 Neigh | 0.017511 | 0.017511 | 0.017511 | 0.0 | 6.25 Comm | 0.011385 | 0.011385 | 0.011385 | 0.0 | 4.06 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.05 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.18 Other | | 0.03354 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1403120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403120 -343.72295 -343.72295 -29.974678 152.34892 -28.893706 -213.37925 -343.72295 0 1403200 -343.7235 -343.7235 -13.10816 -17.79808 -13.700161 -7.8262399 -343.7235 0 1403300 -343.72351 -343.72351 -2.2196919 -1.3124504 -2.538337 -2.8082885 -343.72351 0 1403400 -343.72351 -343.72351 0.17409536 -0.49829323 1.5170094 -0.49643007 -343.72351 0 1403500 -343.72351 -343.72351 0.0042552005 -0.00085657567 0.0037772332 0.009844944 -343.72351 0 1403552 -343.72351 -343.72351 0.026206012 0.081342843 0.017550529 -0.020275335 -343.72351 0 Loop time of 0.195875 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 = -343.722953646 -343.72350806 -343.72350806 Force two-norm initial, final = 0.333288 0.000108161 Force max component initial, final = 0.264289 0.000100722 Final line search alpha, max atom move = 1 0.000100722 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1494 | 0.1494 | 0.1494 | 0.0 | 76.27 Neigh | 0.014986 | 0.014986 | 0.014986 | 0.0 | 7.65 Comm | 0.0081272 | 0.0081272 | 0.0081272 | 0.0 | 4.15 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.04 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.19 Other | | 0.02291 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1403552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403552 -343.72694 -343.72694 -8.3658409 -57.574251 35.334927 -2.8581988 -343.72694 0 1403600 -343.72744 -343.72744 -9.1578036 -0.33466959 -15.320216 -11.818525 -343.72744 0 1403700 -343.72747 -343.72747 -11.024746 -13.530382 -23.49447 3.950614 -343.72747 0 1403800 -343.72749 -343.72749 -0.10683986 0.55919417 -2.3525554 1.4728416 -343.72749 0 1403900 -343.72749 -343.72749 -0.1422163 -0.03034767 -0.41908774 0.02278652 -343.72749 0 1404000 -343.72749 -343.72749 -1.0255497e-05 -1.2432802e-05 0.0002909146 -0.00030924829 -343.72749 0 1404100 -343.72749 -343.72749 -3.1659714e-06 -2.8901645e-06 -3.9182371e-06 -2.6895126e-06 -343.72749 0 1404200 -343.72749 -343.72749 -5.9023961e-08 -7.7957682e-08 -1.7685164e-08 -8.1429035e-08 -343.72749 0 1404300 -343.72749 -343.72749 -1.0235213e-09 2.1975888e-11 8.3949492e-10 -3.9320348e-09 -343.72749 0 1404400 -343.72749 -343.72749 3.3795339e-10 -1.8957239e-10 -8.6507746e-11 1.2899403e-09 -343.72749 0 1404411 -343.72749 -343.72749 3.413033e-09 2.1948198e-09 2.9016849e-09 5.1425942e-09 -343.72749 0 Loop time of 0.402104 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 = -343.726941369 -343.72748807 -343.72748807 Force two-norm initial, final = 0.111969 7.97372e-12 Force max component initial, final = 0.071305 6.36891e-12 Final line search alpha, max atom move = 1 6.36891e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30868 | 0.30868 | 0.30868 | 0.0 | 76.77 Neigh | 0.026088 | 0.026088 | 0.026088 | 0.0 | 6.49 Comm | 0.016914 | 0.016914 | 0.016914 | 0.0 | 4.21 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.05 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.22 Other | | 0.04936 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 91 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404411 -343.72564 -343.72564 15.867265 -270.60846 105.248 212.96225 -343.72564 0 1404500 -343.72633 -343.72633 -1.0829746 -2.0546328 -0.65201158 -0.54227927 -343.72633 0 1404600 -343.72634 -343.72634 -0.01203219 -0.096128768 -0.040219704 0.1002519 -343.72634 0 1404700 -343.72634 -343.72634 -0.10985599 -0.11685486 -0.17625074 -0.036462363 -343.72634 0 1404800 -343.72634 -343.72634 -0.028913425 -0.11275271 -0.026246741 0.052259178 -343.72634 0 1404900 -343.72634 -343.72634 -5.4699061e-05 -5.5179697e-05 -0.00033211823 0.00022320074 -343.72634 0 1405000 -343.72634 -343.72634 -2.4726316e-05 -3.1009506e-05 2.7555477e-05 -7.072492e-05 -343.72634 0 1405043 -343.72634 -343.72634 5.5709549e-07 -1.4319015e-06 5.54251e-07 2.548937e-06 -343.72634 0 Loop time of 0.278895 on 1 procs for 632 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 = -343.725638171 -343.726341318 -343.726341318 Force two-norm initial, final = 0.454894 4.77468e-09 Force max component initial, final = 0.335138 3.15637e-09 Final line search alpha, max atom move = 1 3.15637e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21078 | 0.21078 | 0.21078 | 0.0 | 75.58 Neigh | 0.021381 | 0.021381 | 0.021381 | 0.0 | 7.67 Comm | 0.011629 | 0.011629 | 0.011629 | 0.0 | 4.17 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.04 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.19 Other | | 0.03446 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1405043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405043 -343.70355 -343.70355 15.923976 -406.60612 113.52682 340.85122 -343.70355 0 1405100 -343.70494 -343.70494 7.4503219 23.6957 -12.549268 11.204534 -343.70494 0 1405200 -343.70497 -343.70497 -3.0931974 2.6831425 -8.4386534 -3.5240812 -343.70497 0 1405300 -343.70497 -343.70497 0.26175548 0.25102147 0.26385051 0.27039445 -343.70497 0 1405400 -343.70497 -343.70497 -0.038783719 0.13131006 -0.35268276 0.10502155 -343.70497 0 1405500 -343.70497 -343.70497 -0.0032356772 0.0006155442 -0.021476972 0.011154396 -343.70497 0 1405600 -343.70497 -343.70497 0.00029081479 0.00058888592 0.00023492137 4.8637085e-05 -343.70497 0 1405654 -343.70497 -343.70497 4.9178033e-05 4.1009268e-05 6.4825221e-05 4.1699611e-05 -343.70497 0 Loop time of 0.271502 on 1 procs for 611 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 = -343.70354608 -343.704967953 -343.704967953 Force two-norm initial, final = 0.685516 1.10454e-07 Force max component initial, final = 0.503585 8.02648e-08 Final line search alpha, max atom move = 1 8.02648e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20627 | 0.20627 | 0.20627 | 0.0 | 75.97 Neigh | 0.017835 | 0.017835 | 0.017835 | 0.0 | 6.57 Comm | 0.012205 | 0.012205 | 0.012205 | 0.0 | 4.50 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.05 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.19 Other | | 0.03453 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1405654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405654 -343.65491 -343.65491 97.948584 -291.45984 79.058619 506.24697 -343.65491 0 1405700 -343.6572 -343.6572 -11.366665 21.061179 3.4153133 -58.576487 -343.6572 0 1405800 -343.65727 -343.65727 0.071485714 6.6803942 0.43911619 -6.9050532 -343.65727 0 1405900 -343.65728 -343.65728 -0.12768306 -0.16210526 -0.29485201 0.073908094 -343.65728 0 1406000 -343.65728 -343.65728 0.0026857234 -0.0802071 -0.0089724217 0.097236692 -343.65728 0 1406100 -343.65728 -343.65728 2.5475406e-05 -8.8678934e-07 5.2947024e-05 2.4365984e-05 -343.65728 0 1406176 -343.65728 -343.65728 6.2518129e-07 3.0289156e-07 8.3446322e-07 7.3818909e-07 -343.65728 0 Loop time of 0.243885 on 1 procs for 522 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 = -343.65490834 -343.657277303 -343.657277303 Force two-norm initial, final = 0.753396 5.04196e-09 Force max component initial, final = 0.627002 1.13942e-09 Final line search alpha, max atom move = 1 1.13942e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18356 | 0.18356 | 0.18356 | 0.0 | 75.26 Neigh | 0.02004 | 0.02004 | 0.02004 | 0.0 | 8.22 Comm | 0.010471 | 0.010471 | 0.010471 | 0.0 | 4.29 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.04 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.17 Other | | 0.0293 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1406176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406176 -343.58506 -343.58506 113.55052 -217.12876 -20.339416 578.11973 -343.58506 0 1406200 -343.58757 -343.58757 109.81714 125.21095 128.28675 75.953723 -343.58757 0 1406300 -343.58776 -343.58776 3.8656783 6.3816313 4.6715058 0.54389785 -343.58776 0 1406400 -343.58777 -343.58777 0.14387197 0.16766852 0.28968998 -0.025742589 -343.58777 0 1406500 -343.58777 -343.58777 0.076729386 0.21695544 0.097522725 -0.084290004 -343.58777 0 1406600 -343.58777 -343.58777 0.023612415 -0.018322155 -0.021217726 0.11037712 -343.58777 0 1406700 -343.58777 -343.58777 0.072453884 0.042764759 0.043188576 0.13140832 -343.58777 0 1406800 -343.58777 -343.58777 0.03138883 0.043710875 0.034658406 0.015797211 -343.58777 0 1406900 -343.58777 -343.58777 0.00611102 0.0063483559 0.0057376396 0.0062470644 -343.58777 0 1407000 -343.58777 -343.58777 0.00013094888 -0.00030841742 0.00099458522 -0.00029332117 -343.58777 0 1407100 -343.58777 -343.58777 2.3258322e-06 2.3674577e-06 8.1243653e-07 3.7976025e-06 -343.58777 0 1407118 -343.58777 -343.58777 2.1740055e-05 1.4554472e-05 2.266958e-05 2.7996114e-05 -343.58777 0 Loop time of 0.435848 on 1 procs for 942 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 = -343.585059042 -343.587768179 -343.587768179 Force two-norm initial, final = 0.791682 4.83315e-08 Force max component initial, final = 0.716071 3.46676e-08 Final line search alpha, max atom move = 1 3.46676e-08 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33939 | 0.33939 | 0.33939 | 0.0 | 77.87 Neigh | 0.026309 | 0.026309 | 0.026309 | 0.0 | 6.04 Comm | 0.017756 | 0.017756 | 0.017756 | 0.0 | 4.07 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.04 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.20 Other | | 0.05135 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407118 -343.64049 -343.64049 39.994122 -39.913765 411.85397 -251.95784 -343.64049 0 1407200 -343.64113 -343.64113 -1.1110454 -0.38723231 -1.2492125 -1.6966913 -343.64113 0 1407300 -343.64115 -343.64115 0.092001927 0.11606457 0.039162233 0.12077898 -343.64115 0 1407400 -343.64115 -343.64115 -0.1555375 -0.20926983 -0.16422596 -0.093116702 -343.64115 0 1407500 -343.64115 -343.64115 -0.11677106 0.10045076 -0.28736648 -0.16339747 -343.64115 0 1407600 -343.64115 -343.64115 -0.015399771 -0.015886388 0.010464268 -0.040777194 -343.64115 0 1407700 -343.64115 -343.64115 -0.010269188 -0.0023673793 -0.021406106 -0.0070340783 -343.64115 0 1407800 -343.64115 -343.64115 -0.0013553171 -0.0045165734 -0.0012647344 0.0017153566 -343.64115 0 1407851 -343.64115 -343.64115 -0.00016813249 -0.00021335621 -0.00010498131 -0.00018605993 -343.64115 0 Loop time of 0.346039 on 1 procs for 733 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 = -343.640492865 -343.641148617 -343.641148617 Force two-norm initial, final = 0.606182 3.78187e-07 Force max component initial, final = 0.510175 2.64344e-07 Final line search alpha, max atom move = 1 2.64344e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27188 | 0.27188 | 0.27188 | 0.0 | 78.57 Neigh | 0.015556 | 0.015556 | 0.015556 | 0.0 | 4.50 Comm | 0.014178 | 0.014178 | 0.014178 | 0.0 | 4.10 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.05 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.21 Other | | 0.04352 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1407851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407851 -343.56619 -343.56619 102.70219 -197.61429 -42.653026 548.3739 -343.56619 0 1407900 -343.56858 -343.56858 30.927541 12.509064 14.805839 65.467719 -343.56858 0 1408000 -343.56866 -343.56866 0.47501671 14.011653 2.7619516 -15.348554 -343.56866 0 1408100 -343.56866 -343.56866 0.25318535 -0.06610097 0.5732952 0.25236181 -343.56866 0 1408200 -343.56866 -343.56866 -0.018884765 -0.060525486 0.0083354814 -0.0044642902 -343.56866 0 1408261 -343.56866 -343.56866 0.0033985158 -0.013017069 0.013390418 0.0098221978 -343.56866 0 Loop time of 0.21235 on 1 procs for 410 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.566191924 -343.568660165 -343.568660165 Force two-norm initial, final = 0.748689 2.66123e-05 Force max component initial, final = 0.679323 1.65897e-05 Final line search alpha, max atom move = 1 1.65897e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14746 | 0.14746 | 0.14746 | 0.0 | 69.44 Neigh | 0.025289 | 0.025289 | 0.025289 | 0.0 | 11.91 Comm | 0.0089676 | 0.0089676 | 0.0089676 | 0.0 | 4.22 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.04 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.16 Other | | 0.03019 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408261 -343.48912 -343.48912 -43.278336 -361.12007 -180.44397 411.72903 -343.48912 0 1408300 -343.49049 -343.49049 7.1128487 -10.828569 -17.604543 49.771657 -343.49049 0 1408400 -343.49054 -343.49054 0.58578313 0.55429527 0.43663102 0.7664231 -343.49054 0 1408500 -343.49055 -343.49055 1.1096087 0.41706943 0.6710084 2.2407482 -343.49055 0 1408600 -343.49055 -343.49055 -0.050324463 -0.40833693 0.0080503597 0.24931318 -343.49055 0 1408700 -343.49055 -343.49055 0.043205457 0.046214354 0.21092026 -0.12751824 -343.49055 0 1408800 -343.49055 -343.49055 0.0018660736 0.0010189359 0.0071341478 -0.002554863 -343.49055 0 1408815 -343.49055 -343.49055 -0.0050055919 -0.0096019558 0.011611713 -0.017026533 -343.49055 0 Loop time of 0.250048 on 1 procs for 554 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 = -343.489122372 -343.490545846 -343.490545846 Force two-norm initial, final = 0.728213 3.01866e-05 Force max component initial, final = 0.510094 2.10868e-05 Final line search alpha, max atom move = 1 2.10868e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19562 | 0.19562 | 0.19562 | 0.0 | 78.23 Neigh | 0.013927 | 0.013927 | 0.013927 | 0.0 | 5.57 Comm | 0.010066 | 0.010066 | 0.010066 | 0.0 | 4.03 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.06 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.18 Other | | 0.02983 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1408815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408815 -343.41402 -343.41402 -103.26921 -426.41501 -208.99409 325.60146 -343.41402 0 1408900 -343.41489 -343.41489 0.76282302 13.198371 -11.664472 0.7545702 -343.41489 0 1409000 -343.41492 -343.41492 -1.5068441 -0.31806418 -2.3910796 -1.8113886 -343.41492 0 1409100 -343.41492 -343.41492 -0.11754397 -0.36129125 0.0060655825 0.0025937652 -343.41492 0 1409200 -343.41492 -343.41492 -0.0015861396 6.31466e-05 -0.0013091945 -0.0035123708 -343.41492 0 1409300 -343.41492 -343.41492 -0.00066053364 -0.00070480113 -0.00075919395 -0.00051760584 -343.41492 0 1409400 -343.41492 -343.41492 -1.5484017e-06 -1.6923042e-06 -1.2947592e-06 -1.6581416e-06 -343.41492 0 1409500 -343.41492 -343.41492 -1.0156008e-08 7.2351694e-08 -6.8298237e-08 -3.4521479e-08 -343.41492 0 1409568 -343.41492 -343.41492 -3.6922343e-10 -2.37936e-09 9.772292e-10 2.9446047e-10 -343.41492 0 Loop time of 0.358804 on 1 procs for 753 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 = -343.414022603 -343.414918455 -343.414918455 Force two-norm initial, final = 0.721622 3.89726e-12 Force max component initial, final = 0.528269 2.94835e-12 Final line search alpha, max atom move = 1 2.94835e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27674 | 0.27674 | 0.27674 | 0.0 | 77.13 Neigh | 0.023872 | 0.023872 | 0.023872 | 0.0 | 6.65 Comm | 0.014614 | 0.014614 | 0.014614 | 0.0 | 4.07 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.05 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.18 Other | | 0.04274 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1409568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409568 -343.34703 -343.34703 -89.587486 -376.23498 -178.93344 286.40597 -343.34703 0 1409600 -343.34767 -343.34767 29.616755 15.999044 49.992411 22.858812 -343.34767 0 1409700 -343.3477 -343.3477 2.0610949 1.8995598 1.5047458 2.7789791 -343.3477 0 1409800 -343.34771 -343.34771 -0.17159101 -0.21956874 0.32839266 -0.62359695 -343.34771 0 1409900 -343.34771 -343.34771 -0.08225115 -0.038308482 -0.087251433 -0.12119354 -343.34771 0 1410000 -343.34771 -343.34771 -0.01488094 -0.052948769 0.14153539 -0.13322944 -343.34771 0 1410100 -343.34771 -343.34771 -0.015116284 -0.0036047074 0.028965652 -0.070709797 -343.34771 0 1410200 -343.34771 -343.34771 -0.00025037045 -4.0945672e-05 -0.00020583252 -0.00050433316 -343.34771 0 1410228 -343.34771 -343.34771 -6.4668173e-05 1.9011979e-05 -0.00013197726 -8.1039237e-05 -343.34771 0 Loop time of 0.2989 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 = -343.347028533 -343.347706104 -343.347706104 Force two-norm initial, final = 0.63354 3.08693e-07 Force max component initial, final = 0.466062 1.63485e-07 Final line search alpha, max atom move = 1 1.63485e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23197 | 0.23197 | 0.23197 | 0.0 | 77.61 Neigh | 0.018519 | 0.018519 | 0.018519 | 0.0 | 6.20 Comm | 0.012069 | 0.012069 | 0.012069 | 0.0 | 4.04 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.04 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.18 Other | | 0.03569 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410228 -343.29218 -343.29218 -59.306813 -287.036 -137.44675 246.56231 -343.29218 0 1410300 -343.29267 -343.29267 17.546708 28.525009 5.9202811 18.194833 -343.29267 0 1410400 -343.29267 -343.29267 -1.2549405 -1.8348024 -3.1569547 1.2269356 -343.29267 0 1410500 -343.29267 -343.29267 -0.66324054 -1.7174379 -0.5942944 0.32201073 -343.29267 0 1410600 -343.29267 -343.29267 0.013210178 0.026056294 0.048016264 -0.034442022 -343.29267 0 1410700 -343.29267 -343.29267 -0.025965007 -0.026832047 -0.02706868 -0.023994293 -343.29267 0 1410800 -343.29267 -343.29267 -0.0033200934 -0.0084416608 -0.0073427575 0.0058241382 -343.29267 0 1410900 -343.29267 -343.29267 -0.0012407285 -0.0013332363 -0.0011588454 -0.0012301036 -343.29267 0 1411000 -343.29267 -343.29267 2.0647028e-05 0.0001678119 -3.0012153e-05 -7.5858661e-05 -343.29267 0 1411100 -343.29267 -343.29267 3.3811352e-08 5.3260684e-08 -4.1570579e-08 8.9743952e-08 -343.29267 0 1411200 -343.29267 -343.29267 -1.179849e-08 -1.314024e-08 -8.0438346e-09 -1.4211397e-08 -343.29267 0 1411221 -343.29267 -343.29267 -1.8458456e-08 -3.2644559e-08 -3.6914129e-09 -1.9039397e-08 -343.29267 0 Loop time of 0.446019 on 1 procs for 993 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 = -343.292182284 -343.292673754 -343.292673754 Force two-norm initial, final = 0.505446 4.71559e-11 Force max component initial, final = 0.355541 4.04418e-11 Final line search alpha, max atom move = 1 4.04418e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35351 | 0.35351 | 0.35351 | 0.0 | 79.26 Neigh | 0.0188 | 0.0188 | 0.0188 | 0.0 | 4.22 Comm | 0.017765 | 0.017765 | 0.017765 | 0.0 | 3.98 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.05 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.19 Other | | 0.05485 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411221 -343.25335 -343.25335 -22.566322 -177.87553 -87.579495 197.75606 -343.25335 0 1411300 -343.25365 -343.25365 5.9803302 8.6213209 2.7664228 6.553247 -343.25365 0 1411400 -343.25366 -343.25366 0.39218826 0.70033898 0.029744534 0.44648126 -343.25366 0 1411500 -343.25366 -343.25366 0.13802378 -0.085616256 0.23447509 0.26521252 -343.25366 0 1411600 -343.25366 -343.25366 0.28726574 0.11562827 0.61473284 0.13143612 -343.25366 0 1411700 -343.25366 -343.25366 0.0098965028 0.0040503202 -0.020584976 0.046224164 -343.25366 0 1411800 -343.25366 -343.25366 7.1406341e-06 -3.6103704e-07 2.4295268e-05 -2.5123284e-06 -343.25366 0 1411900 -343.25366 -343.25366 -1.5379181e-08 -6.3456254e-08 -4.3072375e-08 6.0391087e-08 -343.25366 0 1412000 -343.25366 -343.25366 -8.5101365e-10 -3.0249583e-09 -2.5483244e-10 7.2674977e-10 -343.25366 0 Loop time of 0.345261 on 1 procs for 779 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 = -343.253345915 -343.253657469 -343.253657469 Force two-norm initial, final = 0.353171 4.95989e-12 Force max component initial, final = 0.244943 3.74715e-12 Final line search alpha, max atom move = 1 3.74715e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27489 | 0.27489 | 0.27489 | 0.0 | 79.62 Neigh | 0.011677 | 0.011677 | 0.011677 | 0.0 | 3.38 Comm | 0.013937 | 0.013937 | 0.013937 | 0.0 | 4.04 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.06 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.19 Other | | 0.04388 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1412000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412000 -343.23361 -343.23361 1.6394903 -75.78331 -36.044928 116.74671 -343.23361 0 1412100 -343.23374 -343.23374 -0.23055789 -1.4446797 -0.050504433 0.80351044 -343.23374 0 1412200 -343.23374 -343.23374 -0.21719223 -0.19743475 -0.2652511 -0.18889084 -343.23374 0 1412300 -343.23374 -343.23374 -0.16154992 -0.33318501 0.022487651 -0.1739524 -343.23374 0 1412400 -343.23374 -343.23374 -0.0003840743 0.0012468612 -0.0042885186 0.0018894344 -343.23374 0 1412500 -343.23374 -343.23374 -1.0726702e-05 0.00031854219 0.00011178139 -0.00046250368 -343.23374 0 1412600 -343.23374 -343.23374 -6.0933177e-06 3.9950414e-06 -2.7324796e-06 -1.9542515e-05 -343.23374 0 1412700 -343.23374 -343.23374 -1.0507981e-06 4.773966e-07 -3.3261836e-06 -3.036072e-07 -343.23374 0 1412800 -343.23374 -343.23374 -6.1046083e-09 1.8874852e-08 -7.6620202e-08 3.9431524e-08 -343.23374 0 1412872 -343.23374 -343.23374 -5.4609623e-10 1.4916114e-10 -3.9535366e-10 -1.3920962e-09 -343.23374 0 Loop time of 0.373156 on 1 procs for 872 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 = -343.233607935 -343.233742681 -343.233742681 Force two-norm initial, final = 0.183488 2.018e-12 Force max component initial, final = 0.144603 1.72414e-12 Final line search alpha, max atom move = 1 1.72414e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29798 | 0.29798 | 0.29798 | 0.0 | 79.85 Neigh | 0.013232 | 0.013232 | 0.013232 | 0.0 | 3.55 Comm | 0.014727 | 0.014727 | 0.014727 | 0.0 | 3.95 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.04 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.19 Other | | 0.04636 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1412872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412872 -343.23424 -343.23424 -0.10569583 1.8150098 0.78490633 -2.9170037 -343.23424 0 1412900 -343.23428 -343.23428 4.0830158 5.2424526 4.4111104 2.5954843 -343.23428 0 1413000 -343.23428 -343.23428 -0.98652862 -1.557963 -1.0060033 -0.39561951 -343.23428 0 1413100 -343.23428 -343.23428 0.38169622 1.3238925 0.36288941 -0.54169323 -343.23428 0 1413200 -343.23428 -343.23428 0.29510807 0.27218931 0.24687852 0.36625637 -343.23428 0 1413300 -343.23428 -343.23428 -0.087053555 -0.012573813 -0.16316022 -0.085426637 -343.23428 0 1413400 -343.23428 -343.23428 -0.028895809 0.013342804 -0.060225794 -0.039804438 -343.23428 0 1413500 -343.23428 -343.23428 -0.10958269 -0.097205148 -0.096158664 -0.13538425 -343.23428 0 1413600 -343.23428 -343.23428 -0.15571914 0.10377348 -0.54862016 -0.022310755 -343.23428 0 1413700 -343.23428 -343.23428 -0.024910987 -0.039965509 0.029363132 -0.064130584 -343.23428 0 1413782 -343.23428 -343.23428 -0.0046223406 0.00091317683 -0.00035051442 -0.014429684 -343.23428 0 Loop time of 0.424097 on 1 procs for 910 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 = -343.234242762 -343.234282037 -343.234282037 Force two-norm initial, final = 0.0242933 2.60653e-05 Force max component initial, final = 0.00878158 1.78729e-05 Final line search alpha, max atom move = 1 1.78729e-05 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33958 | 0.33958 | 0.33958 | 0.0 | 80.07 Neigh | 0.0077891 | 0.0077891 | 0.0077891 | 0.0 | 1.84 Comm | 0.016509 | 0.016509 | 0.016509 | 0.0 | 3.89 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.05 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.20 Other | | 0.05918 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1413782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413782 -343.25511 -343.25511 -1.3808647 78.767391 37.624873 -120.53486 -343.25511 0 1413800 -343.25523 -343.25523 0.23892691 -1.927136 -2.1038403 4.747757 -343.25523 0 1413900 -343.25525 -343.25525 1.6273709 0.97630476 -0.088716577 3.9945245 -343.25525 0 1414000 -343.25525 -343.25525 0.58329494 0.2124547 0.83170583 0.70572428 -343.25525 0 1414100 -343.25525 -343.25525 -0.19833236 -0.27106039 -0.12070251 -0.20323419 -343.25525 0 1414151 -343.25525 -343.25525 0.0081546237 0.0088647613 0.0073940618 0.0082050481 -343.25525 0 Loop time of 0.174334 on 1 procs for 369 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 = -343.255109 -343.25525135 -343.25525135 Force two-norm initial, final = 0.189709 2.14023e-05 Force max component initial, final = 0.149296 1.09794e-05 Final line search alpha, max atom move = 1 1.09794e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13567 | 0.13567 | 0.13567 | 0.0 | 77.82 Neigh | 0.010705 | 0.010705 | 0.010705 | 0.0 | 6.14 Comm | 0.0071456 | 0.0071456 | 0.0071456 | 0.0 | 4.10 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.05 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.19 Other | | 0.02038 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1414151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414151 -343.29488 -343.29488 24.566127 179.26407 89.602709 -195.1684 -343.29488 0 1414200 -343.29518 -343.29518 -1.5873002 -1.3172889 -2.0153323 -1.4292793 -343.29518 0 1414300 -343.2952 -343.2952 0.0012062573 0.096958474 0.022881798 -0.1162215 -343.2952 0 1414400 -343.2952 -343.2952 -0.028073187 -0.30990193 0.0070748378 0.21860753 -343.2952 0 1414500 -343.2952 -343.2952 -4.4519823e-05 0.00053693433 -6.2226799e-05 -0.00060826701 -343.2952 0 1414600 -343.2952 -343.2952 4.3657307e-06 1.5482462e-05 5.1504427e-06 -7.535713e-06 -343.2952 0 1414700 -343.2952 -343.2952 2.611742e-09 8.0567122e-09 1.0343336e-09 -1.2558196e-09 -343.2952 0 1414765 -343.2952 -343.2952 1.2388318e-09 3.681202e-09 3.0327836e-09 -2.9974901e-09 -343.2952 0 Loop time of 0.281452 on 1 procs for 614 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 = -343.294883774 -343.295195944 -343.295195944 Force two-norm initial, final = 0.352671 8.8101e-12 Force max component initial, final = 0.241736 4.55906e-12 Final line search alpha, max atom move = 1 4.55906e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21881 | 0.21881 | 0.21881 | 0.0 | 77.74 Neigh | 0.017315 | 0.017315 | 0.017315 | 0.0 | 6.15 Comm | 0.011194 | 0.011194 | 0.011194 | 0.0 | 3.98 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.04 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.21 Other | | 0.03342 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414765 -343.35046 -343.35046 63.939923 286.30173 140.11593 -234.59789 -343.35046 0 1414800 -343.3509 -343.3509 1.3174168 -0.46979594 -2.1968635 6.6189099 -343.3509 0 1414900 -343.35093 -343.35093 0.08874736 0.26533357 0.63406365 -0.63315514 -343.35093 0 1415000 -343.35093 -343.35093 -0.030337775 -0.071297644 -0.091529445 0.071813763 -343.35093 0 1415100 -343.35093 -343.35093 -0.018790185 -0.045653534 -0.046972969 0.036255947 -343.35093 0 1415200 -343.35093 -343.35093 -0.004789227 -0.012440945 -0.008544831 0.0066180952 -343.35093 0 1415300 -343.35093 -343.35093 -0.00016917201 -0.00059908332 0.00081696756 -0.00072540028 -343.35093 0 1415400 -343.35093 -343.35093 1.6513631e-06 8.4319711e-07 3.3913297e-06 7.1956243e-07 -343.35093 0 1415498 -343.35093 -343.35093 1.6021381e-08 5.1874974e-08 2.3422489e-08 -2.7233321e-08 -343.35093 0 Loop time of 0.324274 on 1 procs for 733 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 = -343.350464845 -343.350934576 -343.350934576 Force two-norm initial, final = 0.496582 7.88507e-11 Force max component initial, final = 0.354618 6.42436e-11 Final line search alpha, max atom move = 1 6.42436e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25582 | 0.25582 | 0.25582 | 0.0 | 78.89 Neigh | 0.017738 | 0.017738 | 0.017738 | 0.0 | 5.47 Comm | 0.012797 | 0.012797 | 0.012797 | 0.0 | 3.95 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.04 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.19 Other | | 0.03716 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1415498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415498 -343.41798 -343.41798 97.932019 373.70483 182.58818 -262.49695 -343.41798 0 1415500 -343.41812 -343.41812 -25.865432 -31.765349 -52.167768 6.3368217 -343.41812 0 1415600 -343.4186 -343.4186 -0.21208142 -0.42154912 -0.57990841 0.36521327 -343.4186 0 1415700 -343.4186 -343.4186 -1.3531701 -1.486941 -1.2187325 -1.3538369 -343.4186 0 1415800 -343.4186 -343.4186 0.065631993 0.099124768 0.11774823 -0.019977014 -343.4186 0 1415900 -343.4186 -343.4186 -0.010721328 -0.042130472 -0.067592002 0.077558488 -343.4186 0 1416000 -343.4186 -343.4186 0.00029430469 0.00018298699 0.00027001596 0.00042991112 -343.4186 0 1416100 -343.4186 -343.4186 -2.0526045e-06 -5.5610497e-06 -4.974974e-06 4.3782102e-06 -343.4186 0 1416200 -343.4186 -343.4186 2.7227273e-08 5.0830612e-08 2.2326442e-08 8.5247648e-09 -343.4186 0 1416300 -343.4186 -343.4186 -3.642314e-09 3.8592629e-08 -2.1339303e-08 -2.8180268e-08 -343.4186 0 1416391 -343.4186 -343.4186 -2.7773365e-08 -2.1491783e-08 1.1559998e-08 -7.3388309e-08 -343.4186 0 Loop time of 0.471182 on 1 procs for 893 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.417980914 -343.41859951 -343.41859951 Force two-norm initial, final = 0.61574 9.6965e-11 Force max component initial, final = 0.462898 9.0933e-11 Final line search alpha, max atom move = 1 9.0933e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37713 | 0.37713 | 0.37713 | 0.0 | 80.04 Neigh | 0.010351 | 0.010351 | 0.010351 | 0.0 | 2.20 Comm | 0.020664 | 0.020664 | 0.020664 | 0.0 | 4.39 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.17 Other | | 0.06206 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1416391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416391 -343.49352 -343.49352 107.39614 410.66554 207.88333 -296.36045 -343.49352 0 1416400 -343.49415 -343.49415 65.813019 147.20649 -47.303577 97.536145 -343.49415 0 1416500 -343.49432 -343.49432 7.2329833 5.6579528 6.9255314 9.1154656 -343.49432 0 1416600 -343.49433 -343.49433 0.051253162 0.15401021 -0.081862269 0.081611549 -343.49433 0 1416700 -343.49433 -343.49433 0.081018222 0.10078539 -0.034377918 0.17664719 -343.49433 0 1416800 -343.49433 -343.49433 -0.035211525 -0.32706444 -0.06884959 0.29027945 -343.49433 0 1416900 -343.49433 -343.49433 0.023352587 -0.051821475 0.043810847 0.078068389 -343.49433 0 1417000 -343.49433 -343.49433 -0.10059071 -0.095842753 -0.091354896 -0.11457448 -343.49433 0 1417100 -343.49433 -343.49433 3.2761663e-05 -0.000578263 0.00087819655 -0.00020164856 -343.49433 0 1417200 -343.49433 -343.49433 -5.6676523e-05 4.1853567e-05 -0.00013549282 -7.6390312e-05 -343.49433 0 1417300 -343.49433 -343.49433 -1.5759703e-09 -1.1980207e-06 -6.4680504e-07 1.8400978e-06 -343.49433 0 1417400 -343.49433 -343.49433 2.5303491e-08 -1.7277959e-08 -4.1405127e-10 9.3602482e-08 -343.49433 0 1417500 -343.49433 -343.49433 6.8700218e-09 3.7178536e-09 7.7873743e-09 9.1048377e-09 -343.49433 0 1417600 -343.49433 -343.49433 2.0395243e-09 -3.7169158e-10 -2.4912751e-09 8.9815397e-09 -343.49433 0 1417633 -343.49433 -343.49433 -7.6936882e-10 -2.8668287e-09 1.1584989e-09 -5.9977673e-10 -343.49433 0 Loop time of 0.774986 on 1 procs for 1242 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.493521911 -343.49432787 -343.49432787 Force two-norm initial, final = 0.685765 4.18665e-12 Force max component initial, final = 0.508721 3.55062e-12 Final line search alpha, max atom move = 1 3.55062e-12 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6458 | 0.6458 | 0.6458 | 0.0 | 83.33 Neigh | 0.01562 | 0.01562 | 0.01562 | 0.0 | 2.02 Comm | 0.025422 | 0.025422 | 0.025422 | 0.0 | 3.28 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.04 Modify | 0.0013967 | 0.0013967 | 0.0013967 | 0.0 | 0.18 Other | | 0.08646 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1417633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417633 -343.57066 -343.57066 41.848397 326.72681 174.96668 -376.14829 -343.57066 0 1417700 -343.57189 -343.57189 8.1743174 28.788719 2.96187 -7.2276371 -343.57189 0 1417800 -343.57192 -343.57192 0.18500922 -0.80088107 1.2472982 0.10861052 -343.57192 0 1417900 -343.57192 -343.57192 -1.0558218 -1.0428159 -0.99303305 -1.1316165 -343.57192 0 1418000 -343.57192 -343.57192 -0.030711714 -0.044681065 -0.11824797 0.070793899 -343.57192 0 1418100 -343.57192 -343.57192 0.00034775464 0.1620787 0.17233427 -0.33336971 -343.57192 0 1418200 -343.57192 -343.57192 0.018948735 0.033018065 -0.017136744 0.040964884 -343.57192 0 1418300 -343.57192 -343.57192 0.0095124078 0.024882149 0.0035059821 0.00014909245 -343.57192 0 1418312 -343.57192 -343.57192 -0.0047873454 -0.0041894373 -0.023652534 0.013479935 -343.57192 0 Loop time of 0.38038 on 1 procs for 679 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.570657676 -343.571924704 -343.571924704 Force two-norm initial, final = 0.667177 4.72468e-05 Force max component initial, final = 0.466007 2.93023e-05 Final line search alpha, max atom move = 1 2.93023e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29667 | 0.29667 | 0.29667 | 0.0 | 77.99 Neigh | 0.018338 | 0.018338 | 0.018338 | 0.0 | 4.82 Comm | 0.015066 | 0.015066 | 0.015066 | 0.0 | 3.96 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.04 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.19 Other | | 0.04943 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1418312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418312 -343.64091 -343.64091 -97.479364 153.80838 48.578096 -494.82456 -343.64091 0 1418400 -343.64302 -343.64302 8.6778649 14.882248 2.9633174 8.1880296 -343.64302 0 1418500 -343.64304 -343.64304 0.51741637 0.66005487 0.37043657 0.52175767 -343.64304 0 1418600 -343.64304 -343.64304 -0.21830897 -0.27406096 -0.17598013 -0.20488581 -343.64304 0 1418700 -343.64304 -343.64304 -0.019858393 0.00010174734 -0.11740944 0.057732515 -343.64304 0 1418800 -343.64304 -343.64304 0.0095206252 -0.0044554817 -0.048353389 0.081370746 -343.64304 0 1418900 -343.64304 -343.64304 0.020149354 0.014687109 0.019088261 0.02667269 -343.64304 0 1419000 -343.64304 -343.64304 0.00025821211 3.6389727e-05 -0.0006487333 0.0013869799 -343.64304 0 1419100 -343.64304 -343.64304 -1.8145231e-06 -5.1210704e-06 -3.1194365e-06 2.7969375e-06 -343.64304 0 1419115 -343.64304 -343.64304 1.3371902e-05 1.3524518e-05 1.193804e-05 1.4653148e-05 -343.64304 0 Loop time of 0.556549 on 1 procs for 803 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.640907866 -343.64303899 -343.64303899 Force two-norm initial, final = 0.667034 2.92448e-08 Force max component initial, final = 0.613062 1.81583e-08 Final line search alpha, max atom move = 1 1.81583e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44398 | 0.44398 | 0.44398 | 0.0 | 79.77 Neigh | 0.017722 | 0.017722 | 0.017722 | 0.0 | 3.18 Comm | 0.017448 | 0.017448 | 0.017448 | 0.0 | 3.14 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.05 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.15 Other | | 0.07629 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419115 -343.69692 -343.69692 -162.7708 124.65359 -84.23987 -528.7261 -343.69692 0 1419200 -343.69939 -343.69939 -2.4729249 -2.9776147 -3.5932308 -0.84792916 -343.69939 0 1419300 -343.69942 -343.69942 -0.37718482 -3.5132431 0.88541216 1.4962765 -343.69942 0 1419400 -343.69943 -343.69943 -0.068318204 -0.13448807 0.11149091 -0.18195746 -343.69943 0 1419500 -343.69943 -343.69943 0.00015279871 -0.0043162633 0.0081187086 -0.0033440492 -343.69943 0 1419600 -343.69943 -343.69943 -0.0016123001 -0.0014094947 -0.001862919 -0.0015644865 -343.69943 0 1419700 -343.69943 -343.69943 0.00028072634 0.00048121041 0.00069064426 -0.00032967566 -343.69943 0 1419757 -343.69943 -343.69943 -1.8544317e-05 6.8580832e-05 -0.00017577854 5.156476e-05 -343.69943 0 Loop time of 0.387897 on 1 procs for 642 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 = -343.696915772 -343.699426202 -343.699426202 Force two-norm initial, final = 0.704535 2.46829e-07 Force max component initial, final = 0.655014 2.17763e-07 Final line search alpha, max atom move = 1 2.17763e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28596 | 0.28596 | 0.28596 | 0.0 | 73.72 Neigh | 0.035947 | 0.035947 | 0.035947 | 0.0 | 9.27 Comm | 0.016437 | 0.016437 | 0.016437 | 0.0 | 4.24 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.04 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.20 Other | | 0.04861 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1419757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419757 -343.73314 -343.73314 -105.63532 280.7509 -157.39059 -440.26627 -343.73314 0 1419800 -343.73507 -343.73507 -9.6088469 -2.0283562 -6.0352646 -20.76292 -343.73507 0 1419900 -343.73513 -343.73513 4.645943 11.902211 2.5290444 -0.49342703 -343.73513 0 1420000 -343.73514 -343.73514 0.54389582 0.11034657 0.10396642 1.4173745 -343.73514 0 1420100 -343.73514 -343.73514 0.039672433 0.32371166 0.04946116 -0.25415552 -343.73514 0 1420200 -343.73514 -343.73514 -0.015325283 -0.0082522509 -0.010900362 -0.026823236 -343.73514 0 1420300 -343.73514 -343.73514 -0.00024616778 -0.0016746445 0.01461317 -0.013677029 -343.73514 0 1420400 -343.73514 -343.73514 0.00043159325 -0.00032118369 0.00016674415 0.0014492193 -343.73514 0 1420500 -343.73514 -343.73514 2.3599853e-05 -0.00011886729 0.00014379781 4.5869038e-05 -343.73514 0 1420532 -343.73514 -343.73514 -6.9036445e-05 -5.7451688e-05 -7.5051082e-05 -7.4606564e-05 -343.73514 0 Loop time of 0.773276 on 1 procs for 775 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.733136987 -343.735139376 -343.735139376 Force two-norm initial, final = 0.692142 1.56611e-07 Force max component initial, final = 0.545342 9.29808e-08 Final line search alpha, max atom move = 1 9.29808e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53098 | 0.53098 | 0.53098 | 0.0 | 68.67 Neigh | 0.075511 | 0.075511 | 0.075511 | 0.0 | 9.77 Comm | 0.032291 | 0.032291 | 0.032291 | 0.0 | 4.18 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.10 Other | | 0.1336 | | | 17.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1420532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420532 -343.74585 -343.74585 -4.0628057 438.54531 -162.69942 -288.0343 -343.74585 0 1420600 -343.74694 -343.74694 -1.5424904 -2.4900063 2.2464459 -4.3839107 -343.74694 0 1420700 -343.74697 -343.74697 -1.0836636 -1.5736016 -0.84027765 -0.83711146 -343.74697 0 1420800 -343.74697 -343.74697 0.35772973 0.80101275 0.75622741 -0.48405096 -343.74697 0 1420900 -343.74697 -343.74697 0.012285177 0.017779394 0.0037259628 0.015350173 -343.74697 0 1421000 -343.74697 -343.74697 0.00014567537 -0.00056561831 0.00094872634 5.391809e-05 -343.74697 0 1421100 -343.74697 -343.74697 2.7414793e-05 5.6880767e-05 1.1851686e-05 1.3511925e-05 -343.74697 0 1421200 -343.74697 -343.74697 4.184045e-07 1.2981894e-07 5.3416319e-07 5.9123138e-07 -343.74697 0 1421210 -343.74697 -343.74697 4.4523516e-06 3.9099619e-06 6.7670012e-06 2.6800917e-06 -343.74697 0 Loop time of 0.494317 on 1 procs for 678 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.745848897 -343.746968244 -343.746968244 Force two-norm initial, final = 0.687507 1.0242e-08 Force max component initial, final = 0.543144 8.38381e-09 Final line search alpha, max atom move = 1 8.38381e-09 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38182 | 0.38182 | 0.38182 | 0.0 | 77.24 Neigh | 0.021437 | 0.021437 | 0.021437 | 0.0 | 4.34 Comm | 0.01353 | 0.01353 | 0.01353 | 0.0 | 2.74 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.14 Other | | 0.07668 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1421210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421210 -343.73952 -343.73952 30.625948 355.056 -126.62499 -136.55316 -343.73952 0 1421300 -343.73985 -343.73985 0.70715711 0.81579687 0.70150096 0.6041735 -343.73985 0 1421400 -343.73985 -343.73985 0.16093333 0.17407406 1.5658226 -1.2570966 -343.73985 0 1421500 -343.73985 -343.73985 0.2045285 0.09467182 0.16190165 0.35701204 -343.73985 0 1421600 -343.73985 -343.73985 0.28579637 0.35432407 0.13577592 0.36728912 -343.73985 0 1421700 -343.73985 -343.73985 2.8115962e-06 -3.9472355e-05 5.5658908e-05 -7.7517649e-06 -343.73985 0 1421729 -343.73985 -343.73985 -4.8215899e-05 -6.3414437e-05 9.9178521e-07 -8.2225045e-05 -343.73985 0 Loop time of 0.218616 on 1 procs for 519 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 = -343.739518617 -343.739851168 -343.739851168 Force two-norm initial, final = 0.498473 1.59217e-07 Force max component initial, final = 0.439725 1.01848e-07 Final line search alpha, max atom move = 1 1.01848e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1702 | 0.1702 | 0.1702 | 0.0 | 77.85 Neigh | 0.012663 | 0.012663 | 0.012663 | 0.0 | 5.79 Comm | 0.0090289 | 0.0090289 | 0.0090289 | 0.0 | 4.13 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.04 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.19 Other | | 0.02622 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1421729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421729 -343.72659 -343.72659 57.36285 166.82875 -77.573601 82.8334 -343.72659 0 1421800 -343.72709 -343.72709 5.0117112 1.1870794 7.694899 6.1531554 -343.72709 0 1421900 -343.72711 -343.72711 1.4030162 -4.8119583 14.173093 -5.1520859 -343.72711 0 1422000 -343.72712 -343.72712 0.090305983 -0.47607102 -0.58945166 1.3364406 -343.72712 0 1422100 -343.72712 -343.72712 1.0246526 0.20409475 1.3338065 1.5360565 -343.72712 0 1422200 -343.72712 -343.72712 -0.057732935 -0.15889516 0.079172662 -0.093476306 -343.72712 0 1422300 -343.72712 -343.72712 -0.00029374455 -0.00041869739 -0.00013267074 -0.00032986552 -343.72712 0 1422400 -343.72712 -343.72712 -3.0154871e-06 -1.6106588e-06 -8.051636e-06 6.1583362e-07 -343.72712 0 1422487 -343.72712 -343.72712 -1.1807818e-07 1.0249748e-06 -1.4490061e-06 6.9796824e-08 -343.72712 0 Loop time of 0.33256 on 1 procs for 758 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 = -343.726586982 -343.727116139 -343.727116139 Force two-norm initial, final = 0.261521 2.20679e-09 Force max component initial, final = 0.206614 1.7949e-09 Final line search alpha, max atom move = 1 1.7949e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26063 | 0.26063 | 0.26063 | 0.0 | 78.37 Neigh | 0.017101 | 0.017101 | 0.017101 | 0.0 | 5.14 Comm | 0.013539 | 0.013539 | 0.013539 | 0.0 | 4.07 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.04 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.19 Other | | 0.04051 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1422487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422487 -343.71239 -343.71239 46.62068 -71.241022 -51.009801 262.11286 -343.71239 0 1422500 -343.71312 -343.71312 -176.24209 -148.96256 -113.34782 -266.4159 -343.71312 0 1422600 -343.71328 -343.71328 -2.5292794 0.01027152 -3.694471 -3.9036387 -343.71328 0 1422700 -343.71328 -343.71328 0.14787697 0.056974423 0.57530931 -0.18865283 -343.71328 0 1422800 -343.71328 -343.71328 0.011228054 0.025139546 0.016172604 -0.0076279884 -343.71328 0 1422900 -343.71328 -343.71328 -5.0851884e-08 8.2282126e-08 3.0362431e-08 -2.6520021e-07 -343.71328 0 1423000 -343.71328 -343.71328 2.3392548e-08 2.7536643e-08 3.5613152e-09 3.9079685e-08 -343.71328 0 1423013 -343.71328 -343.71328 -6.8404318e-09 -6.4086449e-09 -5.42242e-09 -8.6902306e-09 -343.71328 0 Loop time of 0.244057 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 = -343.712389581 -343.713282454 -343.713282454 Force two-norm initial, final = 0.358791 1.71996e-11 Force max component initial, final = 0.324642 1.07622e-11 Final line search alpha, max atom move = 1 1.07622e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18948 | 0.18948 | 0.18948 | 0.0 | 77.64 Neigh | 0.014271 | 0.014271 | 0.014271 | 0.0 | 5.85 Comm | 0.0098224 | 0.0098224 | 0.0098224 | 0.0 | 4.02 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.04 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.18 Other | | 0.02995 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1423013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423013 -343.68353 -343.68353 -23.27892 -341.32287 -58.814791 330.3009 -343.68353 0 1423100 -343.68473 -343.68473 -1.7751586 -2.7126145 0.96349071 -3.576352 -343.68473 0 1423200 -343.68474 -343.68474 -0.80802788 0.052159454 -0.95895353 -1.5172896 -343.68474 0 1423300 -343.68474 -343.68474 -0.10173635 0.3533261 -0.12795425 -0.53058089 -343.68474 0 1423400 -343.68474 -343.68474 -0.018091983 -0.074437329 0.076315191 -0.056153811 -343.68474 0 1423486 -343.68474 -343.68474 -0.0021725628 -0.0015223732 -0.00071467408 -0.0042806412 -343.68474 0 Loop time of 0.291641 on 1 procs for 473 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.683531387 -343.684744419 -343.684744419 Force two-norm initial, final = 0.606661 6.45471e-06 Force max component initial, final = 0.422774 5.30057e-06 Final line search alpha, max atom move = 1 5.30057e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23996 | 0.23996 | 0.23996 | 0.0 | 82.28 Neigh | 0.014916 | 0.014916 | 0.014916 | 0.0 | 5.11 Comm | 0.0091164 | 0.0091164 | 0.0091164 | 0.0 | 3.13 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.14 Other | | 0.02716 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1423486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423486 -343.62672 -343.62672 -10.168325 -406.13772 -74.911778 450.54452 -343.62672 0 1423500 -343.62844 -343.62844 -42.298397 -66.928778 3.6679571 -63.634371 -343.62844 0 1423600 -343.62867 -343.62867 -8.6687108 -22.599879 7.2872411 -10.693495 -343.62867 0 1423700 -343.62868 -343.62868 1.5346559 1.9099744 0.62843082 2.0655624 -343.62868 0 1423800 -343.62868 -343.62868 -0.24182836 -0.31328543 -0.10050725 -0.31169239 -343.62868 0 1423900 -343.62868 -343.62868 0.0958122 0.045678685 0.20120903 0.040548888 -343.62868 0 1424000 -343.62868 -343.62868 0.0018848727 0.011366227 -0.0055172545 -0.0001943538 -343.62868 0 1424100 -343.62868 -343.62868 0.00015139862 0.00019734311 8.3872198e-05 0.00017298054 -343.62868 0 1424200 -343.62868 -343.62868 0.00011910327 0.0001302562 0.00010844575 0.00011860786 -343.62868 0 1424300 -343.62868 -343.62868 -5.2198815e-09 1.068267e-08 -1.1599293e-08 -1.4743021e-08 -343.62868 0 1424309 -343.62868 -343.62868 -6.3286809e-08 -4.8204936e-08 -7.6252965e-09 -1.3403019e-07 -343.62868 0 Loop time of 0.49436 on 1 procs for 823 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.626717318 -343.628680773 -343.628680773 Force two-norm initial, final = 0.77586 1.82095e-10 Force max component initial, final = 0.55804 1.65947e-10 Final line search alpha, max atom move = 1 1.65947e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39354 | 0.39354 | 0.39354 | 0.0 | 79.61 Neigh | 0.027612 | 0.027612 | 0.027612 | 0.0 | 5.59 Comm | 0.015633 | 0.015633 | 0.015633 | 0.0 | 3.16 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.04 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.13 Other | | 0.05674 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1424309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424309 -343.54474 -343.54474 44.195675 -343.62218 -98.980721 575.18993 -343.54474 0 1424400 -343.54744 -343.54744 -27.044551 8.4679527 -81.609304 -7.9923017 -343.54744 0 1424500 -343.54746 -343.54746 1.5209554 2.9562245 0.062018056 1.5446237 -343.54746 0 1424600 -343.54746 -343.54746 -0.21086152 0.18588455 -0.335894 -0.48257513 -343.54746 0 1424700 -343.54746 -343.54746 0.1334454 0.29447706 0.030135679 0.075723475 -343.54746 0 1424800 -343.54746 -343.54746 0.021075074 0.016595786 0.032938091 0.013691347 -343.54746 0 1424891 -343.54746 -343.54746 -0.017844473 -0.0051440626 -0.028857683 -0.019531674 -343.54746 0 Loop time of 0.4304 on 1 procs for 582 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.544739278 -343.547463009 -343.547463009 Force two-norm initial, final = 0.862994 4.43051e-05 Force max component initial, final = 0.712398 3.57416e-05 Final line search alpha, max atom move = 1 3.57416e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34858 | 0.34858 | 0.34858 | 0.0 | 80.99 Neigh | 0.021519 | 0.021519 | 0.021519 | 0.0 | 5.00 Comm | 0.011326 | 0.011326 | 0.011326 | 0.0 | 2.63 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.12 Other | | 0.04834 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1424891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424891 -343.4507 -343.4507 13.377232 -393.26762 -141.20883 574.60814 -343.4507 0 1424900 -343.45279 -343.45279 18.840441 48.915562 26.398723 -18.792962 -343.45279 0 1425000 -343.45331 -343.45331 4.090699 2.0781418 -1.2301862 11.424141 -343.45331 0 1425100 -343.45334 -343.45334 6.3933173 11.196266 2.775548 5.2081378 -343.45334 0 1425200 -343.45334 -343.45334 1.3337608 0.87211982 2.1953837 0.93377878 -343.45334 0 1425300 -343.45334 -343.45334 0.046636251 -0.039350679 0.093544828 0.085714606 -343.45334 0 1425400 -343.45334 -343.45334 0.090034062 0.15394699 0.089214881 0.02694032 -343.45334 0 1425500 -343.45334 -343.45334 0.13149113 0.27761815 0.16508704 -0.048231801 -343.45334 0 1425600 -343.45334 -343.45334 -0.0011062571 0.089022614 -0.10146965 0.0091282679 -343.45334 0 1425651 -343.45334 -343.45334 0.028148193 0.027432844 0.026925037 0.030086698 -343.45334 0 Loop time of 0.424948 on 1 procs for 760 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.450700078 -343.453340723 -343.453340723 Force two-norm initial, final = 0.901876 6.05201e-05 Force max component initial, final = 0.711692 3.72505e-05 Final line search alpha, max atom move = 1 3.72505e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29119 | 0.29119 | 0.29119 | 0.0 | 68.52 Neigh | 0.043364 | 0.043364 | 0.043364 | 0.0 | 10.20 Comm | 0.031852 | 0.031852 | 0.031852 | 0.0 | 7.50 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.04 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.17 Other | | 0.05762 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425651 -343.35697 -343.35697 -20.897174 -430.21736 -168.77012 536.29596 -343.35697 0 1425700 -343.35913 -343.35913 17.700794 14.985129 9.9767405 28.140513 -343.35913 0 1425800 -343.35919 -343.35919 -2.1385207 -0.66062359 -4.2860515 -1.4688869 -343.35919 0 1425900 -343.3592 -343.3592 0.45468438 0.67586441 -0.0658896 0.75407832 -343.3592 0 1426000 -343.3592 -343.3592 -0.0065997203 -0.021250438 0.031862211 -0.030410934 -343.3592 0 1426100 -343.3592 -343.3592 3.4532253e-06 6.0795053e-05 -5.2438784e-05 2.0034069e-06 -343.3592 0 1426200 -343.3592 -343.3592 6.7528536e-06 8.7971454e-06 5.9597529e-06 5.5016625e-06 -343.3592 0 1426300 -343.3592 -343.3592 -1.9793921e-08 -1.5817053e-08 -2.3844733e-08 -1.9719977e-08 -343.3592 0 1426400 -343.3592 -343.3592 -1.915941e-08 -1.0746356e-08 -4.7613539e-09 -4.1970521e-08 -343.3592 0 1426451 -343.3592 -343.3592 -7.5455823e-11 5.0597989e-10 -6.0847814e-10 -1.2386921e-10 -343.3592 0 Loop time of 0.399297 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 = -343.356967515 -343.359195195 -343.359195195 Force two-norm initial, final = 0.895129 2.23466e-12 Force max component initial, final = 0.664251 7.53666e-13 Final line search alpha, max atom move = 1 7.53666e-13 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30713 | 0.30713 | 0.30713 | 0.0 | 76.92 Neigh | 0.024187 | 0.024187 | 0.024187 | 0.0 | 6.06 Comm | 0.017792 | 0.017792 | 0.017792 | 0.0 | 4.46 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.04 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.20 Other | | 0.04922 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1426451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426451 -343.27048 -343.27048 -16.292218 -401.25933 -149.67844 502.06112 -343.27048 0 1426500 -343.2723 -343.2723 11.904898 37.633835 -14.673358 12.754216 -343.2723 0 1426600 -343.27236 -343.27236 -2.0318517 -3.5100664 -0.64178254 -1.9437063 -343.27236 0 1426700 -343.27237 -343.27237 0.69482902 0.76191859 -0.31218413 1.6347526 -343.27237 0 1426800 -343.27237 -343.27237 0.60723352 0.6766561 0.2585395 0.88650495 -343.27237 0 1426900 -343.27237 -343.27237 -0.012535507 -0.094441709 -0.12726153 0.18409672 -343.27237 0 1427000 -343.27237 -343.27237 0.0012848315 -0.00033477277 0.0018957396 0.0022935278 -343.27237 0 1427100 -343.27237 -343.27237 2.0138354e-06 -4.4997837e-05 -2.2320139e-05 7.3359481e-05 -343.27237 0 1427190 -343.27237 -343.27237 -9.6328074e-06 -7.8955686e-06 -7.3689068e-06 -1.3633947e-05 -343.27237 0 Loop time of 0.517903 on 1 procs for 739 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.270481409 -343.272367267 -343.272367267 Force two-norm initial, final = 0.834264 2.48779e-08 Force max component initial, final = 0.621847 1.68812e-08 Final line search alpha, max atom move = 1 1.68812e-08 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39082 | 0.39082 | 0.39082 | 0.0 | 75.46 Neigh | 0.046833 | 0.046833 | 0.046833 | 0.0 | 9.04 Comm | 0.015615 | 0.015615 | 0.015615 | 0.0 | 3.01 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.14 Other | | 0.06374 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1427190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427190 -343.19498 -343.19498 17.425724 -317.54885 -103.38125 473.20727 -343.19498 0 1427200 -343.19628 -343.19628 -27.02 -13.450138 -34.182051 -33.427811 -343.19628 0 1427300 -343.19661 -343.19661 -7.8590282 -5.333469 -11.540558 -6.7030576 -343.19661 0 1427400 -343.19662 -343.19662 1.6377931 3.1319022 -3.5391615 5.3206387 -343.19662 0 1427500 -343.19662 -343.19662 -0.14287726 -0.063525279 0.17370483 -0.53881133 -343.19662 0 1427600 -343.19662 -343.19662 -0.0054214469 -0.022278532 0.0016193575 0.0043948333 -343.19662 0 1427700 -343.19662 -343.19662 -0.00079038088 0.00077633611 -0.0013122502 -0.0018352286 -343.19662 0 1427800 -343.19662 -343.19662 -0.00062495024 -0.001041024 0.00041107588 -0.0012449026 -343.19662 0 1427900 -343.19662 -343.19662 -2.1083613e-06 -4.2035822e-05 3.228045e-05 3.4302884e-06 -343.19662 0 1428000 -343.19662 -343.19662 9.3289995e-09 1.2184017e-08 1.0587712e-08 5.2152691e-09 -343.19662 0 1428082 -343.19662 -343.19662 1.8132414e-09 3.286456e-09 1.4458313e-09 7.074369e-10 -343.19662 0 Loop time of 0.477682 on 1 procs for 892 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 = -343.19498252 -343.196622223 -343.196622223 Force two-norm initial, final = 0.734359 5.06955e-12 Force max component initial, final = 0.586112 4.07179e-12 Final line search alpha, max atom move = 1 4.07179e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36992 | 0.36992 | 0.36992 | 0.0 | 77.44 Neigh | 0.028525 | 0.028525 | 0.028525 | 0.0 | 5.97 Comm | 0.019277 | 0.019277 | 0.019277 | 0.0 | 4.04 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.04 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.18 Other | | 0.05889 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428082 -343.13415 -343.13415 42.206055 -229.18026 -63.105101 418.90353 -343.13415 0 1428100 -343.13529 -343.13529 -59.299621 -4.2013944 -28.091056 -145.60641 -343.13529 0 1428200 -343.13542 -343.13542 5.1036097 5.7174303 3.6472692 5.9461297 -343.13542 0 1428300 -343.13542 -343.13542 0.17896202 -0.16841404 0.64803083 0.057269262 -343.13542 0 1428400 -343.13542 -343.13542 -0.066881306 -0.17243432 -0.10155611 0.073346512 -343.13542 0 1428500 -343.13542 -343.13542 -0.0057301553 -0.0016976092 -0.0043835952 -0.011109262 -343.13542 0 1428600 -343.13542 -343.13542 -1.5258955e-05 0.00026911974 -0.00016197908 -0.00015291753 -343.13542 0 1428700 -343.13542 -343.13542 -8.1158031e-05 -8.2359048e-05 -7.0261451e-05 -9.0853594e-05 -343.13542 0 1428800 -343.13542 -343.13542 3.0235524e-07 1.644094e-06 2.5333282e-07 -9.903611e-07 -343.13542 0 1428900 -343.13542 -343.13542 -5.0143388e-09 1.8593357e-08 -2.388403e-08 -9.7523438e-09 -343.13542 0 1428903 -343.13542 -343.13542 1.3123429e-08 -2.3830944e-08 4.7115499e-08 1.6085731e-08 -343.13542 0 Loop time of 0.452628 on 1 procs for 821 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.134145127 -343.135423911 -343.135423911 Force two-norm initial, final = 0.612507 6.90892e-11 Force max component initial, final = 0.518874 5.83632e-11 Final line search alpha, max atom move = 1 5.83632e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37064 | 0.37064 | 0.37064 | 0.0 | 81.89 Neigh | 0.013577 | 0.013577 | 0.013577 | 0.0 | 3.00 Comm | 0.015886 | 0.015886 | 0.015886 | 0.0 | 3.51 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.05 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.17 Other | | 0.05152 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1428903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428903 -343.09069 -343.09069 46.173888 -147.65337 -40.604014 326.77904 -343.09069 0 1429000 -343.09149 -343.09149 -12.458657 1.6645185 -26.145266 -12.895224 -343.09149 0 1429100 -343.09149 -343.09149 -0.013728926 0.41114242 -0.35791628 -0.094412915 -343.09149 0 1429200 -343.09149 -343.09149 1.0022544 0.77136837 1.059778 1.1756168 -343.09149 0 1429300 -343.09149 -343.09149 -0.0015321407 -0.010588048 0.0042843083 0.0017073172 -343.09149 0 1429400 -343.09149 -343.09149 -0.030824999 -0.044810406 0.030854603 -0.078519194 -343.09149 0 1429500 -343.09149 -343.09149 -0.011310999 -0.010683164 0.0039577536 -0.027207588 -343.09149 0 1429600 -343.09149 -343.09149 -0.013790825 -0.013954977 0.0047965636 -0.032214062 -343.09149 0 1429683 -343.09149 -343.09149 -0.00020675418 0.0037099169 -0.0018931947 -0.0024369847 -343.09149 0 Loop time of 0.456362 on 1 procs for 780 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 = -343.090694072 -343.091494559 -343.091494559 Force two-norm initial, final = 0.460273 6.00351e-06 Force max component initial, final = 0.404792 4.59642e-06 Final line search alpha, max atom move = 1 4.59642e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36338 | 0.36338 | 0.36338 | 0.0 | 79.63 Neigh | 0.014686 | 0.014686 | 0.014686 | 0.0 | 3.22 Comm | 0.017796 | 0.017796 | 0.017796 | 0.0 | 3.90 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.04 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.20 Other | | 0.05938 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1429683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429683 -343.0653 -343.0653 28.67499 -84.075013 -28.565974 198.66596 -343.0653 0 1429700 -343.06559 -343.06559 -4.7082197 0.97103066 -6.5681881 -8.5275018 -343.06559 0 1429800 -343.06563 -343.06563 2.4903826 1.4392266 1.4966942 4.5352269 -343.06563 0 1429900 -343.06563 -343.06563 -0.69149577 -0.48990041 -0.74489435 -0.83969254 -343.06563 0 1430000 -343.06563 -343.06563 -0.25707799 -0.054670178 -0.29074288 -0.42582092 -343.06563 0 1430100 -343.06563 -343.06563 -0.062816838 -0.19353169 0.079473062 -0.074391888 -343.06563 0 1430200 -343.06563 -343.06563 -0.03693378 0.016221597 -0.10587703 -0.021145907 -343.06563 0 1430300 -343.06563 -343.06563 -0.00083379636 -0.00084161389 -0.00028228895 -0.0013774862 -343.06563 0 1430400 -343.06563 -343.06563 -0.00047449806 -0.00051697183 -0.00050170393 -0.00040481842 -343.06563 0 1430500 -343.06563 -343.06563 -6.9948813e-07 -2.126319e-06 -3.2450051e-06 3.2728598e-06 -343.06563 0 1430600 -343.06563 -343.06563 -1.0200796e-08 -2.4381531e-08 -4.7941965e-09 -1.4266604e-09 -343.06563 0 1430700 -343.06563 -343.06563 -6.0737249e-09 2.1557315e-11 -1.2221158e-08 -6.0215738e-09 -343.06563 0 1430746 -343.06563 -343.06563 -1.0805347e-09 -6.1184089e-10 -1.3477986e-09 -1.2819646e-09 -343.06563 0 Loop time of 0.597465 on 1 procs for 1063 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.065305 -343.065634265 -343.065634265 Force two-norm initial, final = 0.278586 2.86477e-12 Force max component initial, final = 0.246111 1.66976e-12 Final line search alpha, max atom move = 1 1.66976e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47927 | 0.47927 | 0.47927 | 0.0 | 80.22 Neigh | 0.013273 | 0.013273 | 0.013273 | 0.0 | 2.22 Comm | 0.023473 | 0.023473 | 0.023473 | 0.0 | 3.93 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.05 Modify | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 0.19 Other | | 0.08003 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1430746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430746 -343.05743 -343.05743 7.1171223 -28.341832 -10.553682 60.246881 -343.05743 0 1430800 -343.05749 -343.05749 -4.7480816 -6.0996162 3.2898638 -11.434492 -343.05749 0 1430900 -343.0575 -343.0575 -0.1014653 -0.022847093 -0.11201457 -0.16953424 -343.0575 0 1431000 -343.0575 -343.0575 0.20440566 0.25194629 0.3428342 0.018436483 -343.0575 0 1431100 -343.0575 -343.0575 -1.8877774 -0.36710729 -2.1780124 -3.1182124 -343.0575 0 1431200 -343.0575 -343.0575 0.11353728 0.11972209 0.10690254 0.11398721 -343.0575 0 1431300 -343.0575 -343.0575 0.14248302 -0.027511095 0.34140781 0.11355236 -343.0575 0 1431400 -343.0575 -343.0575 0.061528049 0.073873849 0.01147736 0.099232939 -343.0575 0 1431500 -343.0575 -343.0575 0.11021792 0.16497777 0.07626735 0.089408629 -343.0575 0 1431600 -343.0575 -343.0575 0.031599032 0.025631431 0.083301762 -0.014136098 -343.0575 0 1431700 -343.0575 -343.0575 0.024444307 0.022000881 0.0095562849 0.041775757 -343.0575 0 1431800 -343.0575 -343.0575 0.00052005614 0.0064539557 -0.007170959 0.0022771716 -343.0575 0 1431900 -343.0575 -343.0575 0.0057595744 0.009240169 0.0027572267 0.0052813275 -343.0575 0 1432000 -343.0575 -343.0575 -0.00023946053 -0.00026384037 -9.6600037e-05 -0.00035794118 -343.0575 0 1432100 -343.0575 -343.0575 9.4198279e-08 3.3827347e-08 -1.3791186e-07 3.8667934e-07 -343.0575 0 1432200 -343.0575 -343.0575 6.4842096e-08 6.7376656e-08 1.8203452e-08 1.0894618e-07 -343.0575 0 1432271 -343.0575 -343.0575 -1.0101847e-09 -8.1735026e-10 -2.6462783e-09 4.330744e-10 -343.0575 0 Loop time of 0.961528 on 1 procs for 1525 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.057432481 -343.057495998 -343.057495998 Force two-norm initial, final = 0.0889991 5.51096e-12 Force max component initial, final = 0.0746381 3.27844e-12 Final line search alpha, max atom move = 1 3.27844e-12 Iterations, force evaluations = 1525 3050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78713 | 0.78713 | 0.78713 | 0.0 | 81.86 Neigh | 0.0091031 | 0.0091031 | 0.0091031 | 0.0 | 0.95 Comm | 0.029455 | 0.029455 | 0.029455 | 0.0 | 3.06 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.04 Modify | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 0.16 Other | | 0.134 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1432271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432271 -343.06689 -343.06689 -7.7685612 32.738884 12.422545 -68.467113 -343.06689 0 1432300 -343.06695 -343.06695 -1.3208226 -2.4370616 -1.9105043 0.38509802 -343.06695 0 1432400 -343.06696 -343.06696 0.51072517 1.7999705 -0.10382462 -0.16397032 -343.06696 0 1432500 -343.06696 -343.06696 -0.12988336 -0.62200041 -0.86933831 1.1016886 -343.06696 0 1432600 -343.06696 -343.06696 0.014953895 0.013748194 -0.0020368426 0.033150333 -343.06696 0 1432700 -343.06696 -343.06696 0.069930836 0.07131614 0.049764151 0.088712217 -343.06696 0 1432800 -343.06696 -343.06696 4.3291601e-05 0.0002584122 -0.00035181548 0.00022327808 -343.06696 0 1432894 -343.06696 -343.06696 1.867005e-07 -3.5669064e-07 7.0151504e-07 2.1527711e-07 -343.06696 0 Loop time of 0.600311 on 1 procs for 623 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.066888203 -343.066959734 -343.066959734 Force two-norm initial, final = 0.100543 4.29767e-09 Force max component initial, final = 0.0848228 1.54305e-09 Final line search alpha, max atom move = 1 1.54305e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49438 | 0.49438 | 0.49438 | 0.0 | 82.35 Neigh | 0.011613 | 0.011613 | 0.011613 | 0.0 | 1.93 Comm | 0.011548 | 0.011548 | 0.011548 | 0.0 | 1.92 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.10 Other | | 0.08203 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1432894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432894 -343.09383 -343.09383 -27.415969 87.79394 31.139589 -201.18144 -343.09383 0 1432900 -343.09403 -343.09403 -42.093678 106.5986 47.874849 -280.75448 -343.09403 0 1433000 -343.09417 -343.09417 4.8012294 9.1507632 2.913171 2.3397539 -343.09417 0 1433100 -343.09418 -343.09418 0.34442694 0.27184731 0.086535705 0.67489779 -343.09418 0 1433200 -343.09418 -343.09418 0.17036838 0.22323724 0.3296107 -0.041742796 -343.09418 0 1433300 -343.09418 -343.09418 -0.00021413923 -0.0053153671 8.6285095e-05 0.0045866644 -343.09418 0 1433400 -343.09418 -343.09418 3.6401883e-06 7.0997187e-05 1.886459e-05 -7.8941212e-05 -343.09418 0 1433402 -343.09418 -343.09418 9.3992381e-06 -1.9545915e-05 4.8612985e-05 -8.6935582e-07 -343.09418 0 Loop time of 0.477535 on 1 procs for 508 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.093827503 -343.094177297 -343.094177297 Force two-norm initial, final = 0.283488 7.01639e-08 Force max component initial, final = 0.249237 6.0222e-08 Final line search alpha, max atom move = 1 6.0222e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37241 | 0.37241 | 0.37241 | 0.0 | 77.98 Neigh | 0.021749 | 0.021749 | 0.021749 | 0.0 | 4.55 Comm | 0.042188 | 0.042188 | 0.042188 | 0.0 | 8.83 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.10 Other | | 0.0406 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1433402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433402 -343.13865 -343.13865 -42.47167 148.83426 44.260052 -320.50932 -343.13865 0 1433500 -343.13945 -343.13945 -1.6086216 4.9319446 -5.2779402 -4.479869 -343.13945 0 1433600 -343.13946 -343.13946 -0.47133186 0.54506845 -0.48107654 -1.4779875 -343.13946 0 1433700 -343.13946 -343.13946 -0.045159686 -0.16421144 0.11884099 -0.090108605 -343.13946 0 1433800 -343.13946 -343.13946 -0.00064276241 0.0020805884 0.0046161479 -0.0086250235 -343.13946 0 1433900 -343.13946 -343.13946 -0.001457165 -0.0012199817 -0.0011064818 -0.0020450316 -343.13946 0 1434000 -343.13946 -343.13946 -0.00052606959 -0.00064777763 -0.00040868452 -0.00052174662 -343.13946 0 1434100 -343.13946 -343.13946 -0.00024169148 -0.00029890916 -0.00023857346 -0.00018759181 -343.13946 0 1434200 -343.13946 -343.13946 -7.5462205e-10 9.2268808e-09 2.067194e-09 -1.3557941e-08 -343.13946 0 1434300 -343.13946 -343.13946 1.5603191e-08 1.0385264e-08 1.9446627e-08 1.6977683e-08 -343.13946 0 1434400 -343.13946 -343.13946 -6.8631805e-09 -7.7490468e-09 -4.2546998e-09 -8.5857948e-09 -343.13946 0 1434500 -343.13946 -343.13946 1.2962917e-09 -4.4916574e-10 8.5724069e-10 3.4808003e-09 -343.13946 0 1434504 -343.13946 -343.13946 -3.3632494e-10 -2.6197587e-09 -6.5395733e-10 2.2647412e-09 -343.13946 0 Loop time of 0.562372 on 1 procs for 1102 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.138648885 -343.139461734 -343.139461734 Force two-norm initial, final = 0.453908 4.61072e-12 Force max component initial, final = 0.397051 3.24479e-12 Final line search alpha, max atom move = 1 3.24479e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4502 | 0.4502 | 0.4502 | 0.0 | 80.05 Neigh | 0.028842 | 0.028842 | 0.028842 | 0.0 | 5.13 Comm | 0.019744 | 0.019744 | 0.019744 | 0.0 | 3.51 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.04 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.17 Other | | 0.06242 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1434504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434504 -343.20063 -343.20063 -36.009741 227.07423 67.320869 -402.42433 -343.20063 0 1434600 -343.20187 -343.20187 0.00015382422 0.45454395 3.0260935 -3.480176 -343.20187 0 1434700 -343.20188 -343.20188 -1.517836 -4.3786053 -0.68545599 0.51055314 -343.20188 0 1434800 -343.20189 -343.20189 -0.0054834059 -0.12818512 0.13595503 -0.02422012 -343.20189 0 1434900 -343.20189 -343.20189 0.0080221728 0.012047228 0.0044208632 0.0075984271 -343.20189 0 1435000 -343.20189 -343.20189 -0.00074870048 -0.00033483768 -0.00035807998 -0.0015531838 -343.20189 0 1435100 -343.20189 -343.20189 -1.2033559e-06 -2.6282042e-06 -1.0435551e-06 6.1691678e-08 -343.20189 0 1435200 -343.20189 -343.20189 4.7849155e-08 -6.4995157e-07 8.7489861e-07 -8.1399575e-08 -343.20189 0 1435205 -343.20189 -343.20189 -1.0314177e-08 3.4559578e-07 -2.7701889e-07 -9.9519425e-08 -343.20189 0 Loop time of 0.346917 on 1 procs for 701 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.200625347 -343.201886987 -343.201886987 Force two-norm initial, final = 0.59336 6.09975e-10 Force max component initial, final = 0.498494 4.27991e-10 Final line search alpha, max atom move = 1 4.27991e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27496 | 0.27496 | 0.27496 | 0.0 | 79.26 Neigh | 0.018084 | 0.018084 | 0.018084 | 0.0 | 5.21 Comm | 0.01333 | 0.01333 | 0.01333 | 0.0 | 3.84 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.05 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.17 Other | | 0.03978 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1435205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435205 -343.27703 -343.27703 -8.1474058 313.20038 107.78171 -445.4243 -343.27703 0 1435300 -343.27859 -343.27859 -2.3119493 -11.436177 7.6561208 -3.1557914 -343.27859 0 1435400 -343.27861 -343.27861 -0.21132436 -1.3509325 2.0244265 -1.307467 -343.27861 0 1435500 -343.27861 -343.27861 0.066306858 0.8729432 -1.4670499 0.79302722 -343.27861 0 1435600 -343.27861 -343.27861 0.03148823 0.034393683 0.036869249 0.023201759 -343.27861 0 1435700 -343.27861 -343.27861 0.0078107011 -0.00048077014 0.022658222 0.0012546514 -343.27861 0 1435800 -343.27861 -343.27861 0.0006803269 -0.00050443576 0.00085802542 0.001687391 -343.27861 0 1435900 -343.27861 -343.27861 0.0011479326 0.0022248645 4.1414464e-05 0.0011775188 -343.27861 0 1436000 -343.27861 -343.27861 -1.3536971e-09 8.6373341e-09 2.2669278e-08 -3.5367703e-08 -343.27861 0 1436100 -343.27861 -343.27861 -2.4115919e-09 -1.7930079e-09 -2.5713041e-09 -2.8704636e-09 -343.27861 0 Loop time of 0.422609 on 1 procs for 895 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 = -343.277028191 -343.278608005 -343.278608005 Force two-norm initial, final = 0.703011 8.9991e-12 Force max component initial, final = 0.551722 3.55638e-12 Final line search alpha, max atom move = 1 3.55638e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33137 | 0.33137 | 0.33137 | 0.0 | 78.41 Neigh | 0.021218 | 0.021218 | 0.021218 | 0.0 | 5.02 Comm | 0.017465 | 0.017465 | 0.017465 | 0.0 | 4.13 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.04 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.20 Other | | 0.05153 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1436100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436100 -343.36439 -343.36439 29.574983 396.4784 153.21119 -460.96464 -343.36439 0 1436200 -343.36612 -343.36612 8.2874864 11.497092 5.8709966 7.4943709 -343.36612 0 1436300 -343.36614 -343.36614 -0.10187745 0.13090664 0.065118552 -0.50165755 -343.36614 0 1436400 -343.36614 -343.36614 0.14560664 0.084408705 0.27389505 0.078516166 -343.36614 0 1436500 -343.36614 -343.36614 -0.004007644 0.0026602342 -0.010259583 -0.0044235835 -343.36614 0 1436600 -343.36614 -343.36614 -7.7257212e-05 -9.6409774e-05 -6.707151e-05 -6.8290352e-05 -343.36614 0 1436700 -343.36614 -343.36614 -2.9783747e-06 -8.7295037e-07 -9.7753864e-06 1.7132127e-06 -343.36614 0 1436800 -343.36614 -343.36614 -2.6830544e-08 -3.2831759e-08 -1.7038366e-08 -3.0621507e-08 -343.36614 0 1436900 -343.36614 -343.36614 -7.6613637e-09 5.6594787e-09 -2.1747887e-09 -2.6468781e-08 -343.36614 0 1437000 -343.36614 -343.36614 -7.813675e-09 -9.4455032e-09 -8.2173064e-09 -5.7782153e-09 -343.36614 0 1437040 -343.36614 -343.36614 -3.7167773e-10 -9.165683e-10 -6.1592123e-10 4.1745635e-10 -343.36614 0 Loop time of 0.444081 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.364387599 -343.36614404 -343.36614404 Force two-norm initial, final = 0.791444 1.85582e-12 Force max component initial, final = 0.570948 1.13488e-12 Final line search alpha, max atom move = 1 1.13488e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34758 | 0.34758 | 0.34758 | 0.0 | 78.27 Neigh | 0.023128 | 0.023128 | 0.023128 | 0.0 | 5.21 Comm | 0.018101 | 0.018101 | 0.018101 | 0.0 | 4.08 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.04 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.20 Other | | 0.05421 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1437040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437040 -343.45847 -343.45847 24.351947 403.49474 162.5816 -493.0205 -343.45847 0 1437100 -343.46045 -343.46045 0.97738367 -2.8001522 -6.1508379 11.883141 -343.46045 0 1437200 -343.46052 -343.46052 3.4637621 -1.4000227 6.812979 4.9783302 -343.46052 0 1437300 -343.46053 -343.46053 -0.71735326 -1.1410217 0.67249755 -1.6835356 -343.46053 0 1437400 -343.46053 -343.46053 -0.025365272 -0.068937401 -0.072460629 0.065302215 -343.46053 0 1437500 -343.46053 -343.46053 0.057911174 0.016223647 0.092567024 0.064942851 -343.46053 0 1437600 -343.46053 -343.46053 0.021774128 0.035458256 0.0033395863 0.026524542 -343.46053 0 1437700 -343.46053 -343.46053 0.0072821188 -0.0027897783 0.020628053 0.0040080812 -343.46053 0 1437800 -343.46053 -343.46053 -0.0093395907 -0.011214243 -0.0091230525 -0.0076814767 -343.46053 0 1437900 -343.46053 -343.46053 -3.3255234e-06 -8.6530324e-06 4.0814511e-07 -1.7316829e-06 -343.46053 0 1438000 -343.46053 -343.46053 5.1261962e-09 7.169408e-08 8.648087e-08 -1.4279636e-07 -343.46053 0 1438036 -343.46053 -343.46053 -4.5242159e-08 -4.6845754e-08 -2.0578707e-08 -6.8302016e-08 -343.46053 0 Loop time of 0.507479 on 1 procs for 996 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.458470773 -343.460525648 -343.460525648 Force two-norm initial, final = 0.830868 1.0583e-10 Force max component initial, final = 0.610652 8.46297e-11 Final line search alpha, max atom move = 1 8.46297e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39689 | 0.39689 | 0.39689 | 0.0 | 78.21 Neigh | 0.018912 | 0.018912 | 0.018912 | 0.0 | 3.73 Comm | 0.030419 | 0.030419 | 0.030419 | 0.0 | 5.99 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.04 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.19 Other | | 0.06011 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 71 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438036 -343.55147 -343.55147 -27.221066 336.88432 125.12376 -543.67128 -343.55147 0 1438100 -343.55389 -343.55389 1.0550584 14.941021 7.0093983 -18.785244 -343.55389 0 1438200 -343.55395 -343.55395 0.55380479 0.48135456 1.0371754 0.14288437 -343.55395 0 1438300 -343.55395 -343.55395 -0.15199592 0.019277439 -0.013018743 -0.46224646 -343.55395 0 1438400 -343.55395 -343.55395 0.0083378036 -0.017103903 0.041149856 0.00096745752 -343.55395 0 1438500 -343.55395 -343.55395 6.6736038e-06 2.366395e-05 1.2610909e-05 -1.6254047e-05 -343.55395 0 1438562 -343.55395 -343.55395 -2.5053343e-07 1.00872e-06 -3.6761175e-07 -1.3927085e-06 -343.55395 0 Loop time of 0.278736 on 1 procs for 526 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.551472359 -343.55395237 -343.55395237 Force two-norm initial, final = 0.827678 2.65838e-09 Force max component initial, final = 0.673394 1.72564e-09 Final line search alpha, max atom move = 1 1.72564e-09 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21577 | 0.21577 | 0.21577 | 0.0 | 77.41 Neigh | 0.022938 | 0.022938 | 0.022938 | 0.0 | 8.23 Comm | 0.010505 | 0.010505 | 0.010505 | 0.0 | 3.77 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.04 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.16 Other | | 0.02895 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1438562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438562 -343.63097 -343.63097 -43.432286 310.48361 95.394723 -536.17519 -343.63097 0 1438600 -343.63332 -343.63332 -8.0071589 -23.126696 -22.491079 21.596298 -343.63332 0 1438700 -343.63344 -343.63344 0.087071963 5.9769615 -1.1181671 -4.5975784 -343.63344 0 1438800 -343.63345 -343.63345 -0.56890019 -0.79239053 -0.33138046 -0.58292956 -343.63345 0 1438900 -343.63345 -343.63345 0.00020474873 -0.0056513374 0.00019705204 0.0060685316 -343.63345 0 1439000 -343.63345 -343.63345 -6.669609e-05 2.2589585e-05 7.7096409e-06 -0.0002303875 -343.63345 0 1439011 -343.63345 -343.63345 -0.00023842255 -0.0011340664 -0.0028075158 0.0032263146 -343.63345 0 Loop time of 0.201971 on 1 procs for 449 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 = -343.630967728 -343.633447114 -343.633447114 Force two-norm initial, final = 0.797238 5.49002e-06 Force max component initial, final = 0.664101 3.9975e-06 Final line search alpha, max atom move = 1 3.9975e-06 Iterations, force evaluations = 449 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15218 | 0.15218 | 0.15218 | 0.0 | 75.35 Neigh | 0.017095 | 0.017095 | 0.017095 | 0.0 | 8.46 Comm | 0.0084164 | 0.0084164 | 0.0084164 | 0.0 | 4.17 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.05 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.17 Other | | 0.02385 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439011 -343.68564 -343.68564 25.265104 410.29936 88.399411 -422.90346 -343.68564 0 1439100 -343.6874 -343.6874 -0.3110564 -1.6381625 1.0678391 -0.36284579 -343.6874 0 1439200 -343.68741 -343.68741 -0.98205732 -2.406835 0.3066527 -0.84598969 -343.68741 0 1439300 -343.68741 -343.68741 0.61440435 0.60124658 0.7270769 0.51488958 -343.68741 0 1439400 -343.68741 -343.68741 -0.57956599 -0.72222668 -0.61453039 -0.4019409 -343.68741 0 1439500 -343.68741 -343.68741 0.0029291104 0.0020667992 0.0025775944 0.0041429375 -343.68741 0 1439600 -343.68741 -343.68741 8.9147158e-05 0.00021287531 1.9017693e-05 3.5548468e-05 -343.68741 0 1439700 -343.68741 -343.68741 1.6964911e-07 -1.786334e-07 -1.3848218e-06 2.0724025e-06 -343.68741 0 1439800 -343.68741 -343.68741 1.0805282e-09 7.0697935e-10 7.9984879e-09 -5.4638825e-09 -343.68741 0 1439885 -343.68741 -343.68741 2.6470172e-09 2.79815e-09 2.7008213e-09 2.4420802e-09 -343.68741 0 Loop time of 0.395892 on 1 procs for 874 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 = -343.685635012 -343.687413579 -343.687413579 Force two-norm initial, final = 0.752049 5.89255e-12 Force max component initial, final = 0.523795 3.46422e-12 Final line search alpha, max atom move = 1 3.46422e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30724 | 0.30724 | 0.30724 | 0.0 | 77.61 Neigh | 0.020748 | 0.020748 | 0.020748 | 0.0 | 5.24 Comm | 0.016529 | 0.016529 | 0.016529 | 0.0 | 4.18 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.05 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.20 Other | | 0.05042 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1439885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439885 -343.71377 -343.71377 39.930986 362.2459 81.155128 -323.60807 -343.71377 0 1439900 -343.71477 -343.71477 -31.197376 20.362427 -139.37395 25.419397 -343.71477 0 1440000 -343.71494 -343.71494 -2.0603756 -3.0756569 -0.27953505 -2.8259349 -343.71494 0 1440100 -343.71495 -343.71495 -0.76027344 -1.091347 -0.54322993 -0.6462434 -343.71495 0 1440200 -343.71495 -343.71495 -0.67331689 -0.28224035 -0.83781719 -0.89989312 -343.71495 0 1440300 -343.71495 -343.71495 0.062163211 0.56216755 -0.089140319 -0.2865376 -343.71495 0 1440400 -343.71495 -343.71495 0.10183747 0.084848272 0.035833526 0.18483061 -343.71495 0 1440500 -343.71495 -343.71495 -0.00013721306 -0.00058808323 0.001553118 -0.001376674 -343.71495 0 1440600 -343.71495 -343.71495 0.00076211255 0.0019142137 -0.00021916061 0.00059128458 -343.71495 0 1440700 -343.71495 -343.71495 1.7246803e-07 1.9768485e-07 4.9373608e-08 2.7034562e-07 -343.71495 0 1440800 -343.71495 -343.71495 1.167793e-08 3.0068821e-08 -1.4577159e-08 1.9542129e-08 -343.71495 0 1440900 -343.71495 -343.71495 -9.4900529e-09 -1.2435947e-08 -9.7381915e-09 -6.2960202e-09 -343.71495 0 1440958 -343.71495 -343.71495 7.6863254e-10 5.6889779e-09 1.4338151e-09 -4.8168953e-09 -343.71495 0 Loop time of 0.49084 on 1 procs for 1073 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.7137682 -343.714949551 -343.714949551 Force two-norm initial, final = 0.619038 9.5329e-12 Force max component initial, final = 0.448682 7.04375e-12 Final line search alpha, max atom move = 1 7.04375e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37691 | 0.37691 | 0.37691 | 0.0 | 76.79 Neigh | 0.01992 | 0.01992 | 0.01992 | 0.0 | 4.06 Comm | 0.033042 | 0.033042 | 0.033042 | 0.0 | 6.73 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.05 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.19 Other | | 0.05978 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1440958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440958 -343.72878 -343.72878 -43.75824 89.84632 66.909999 -288.03104 -343.72878 0 1441000 -343.72967 -343.72967 -13.786508 -25.901789 -19.675807 4.2180728 -343.72967 0 1441100 -343.72974 -343.72974 1.4245845 1.1817521 0.25014455 2.8418569 -343.72974 0 1441200 -343.72974 -343.72974 -0.20470974 -0.084383779 -0.26692947 -0.26281597 -343.72974 0 1441300 -343.72974 -343.72974 -0.071801958 -0.03333811 -0.063967476 -0.11810029 -343.72974 0 1441400 -343.72974 -343.72974 -0.15258338 0.15816161 -0.13555749 -0.48035425 -343.72974 0 1441500 -343.72974 -343.72974 -0.029455531 -0.18134109 -0.09176669 0.18474119 -343.72974 0 1441600 -343.72974 -343.72974 0.13615677 0.13863412 0.17253572 0.09730047 -343.72974 0 1441700 -343.72974 -343.72974 -0.19946724 -0.1340553 -0.25361608 -0.21073032 -343.72974 0 1441800 -343.72974 -343.72974 -0.00037379523 0.00049325055 -0.0037901391 0.0021755029 -343.72974 0 1441845 -343.72974 -343.72974 2.5499089e-05 -9.9690276e-05 0.00010996883 6.6218714e-05 -343.72974 0 Loop time of 0.384769 on 1 procs for 887 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 = -343.728779893 -343.729744969 -343.729744969 Force two-norm initial, final = 0.393558 6.8148e-07 Force max component initial, final = 0.356761 1.46896e-07 Final line search alpha, max atom move = 1 1.46896e-07 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2988 | 0.2988 | 0.2988 | 0.0 | 77.66 Neigh | 0.021763 | 0.021763 | 0.021763 | 0.0 | 5.66 Comm | 0.015876 | 0.015876 | 0.015876 | 0.0 | 4.13 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.04 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.19 Other | | 0.04743 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1441845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441845 -343.7432 -343.7432 -65.012998 -149.23065 84.209418 -130.01776 -343.7432 0 1441900 -343.74373 -343.74373 -0.88160442 13.127796 3.3683408 -19.14095 -343.74373 0 1442000 -343.74376 -343.74376 1.9083736 3.2074043 0.61014789 1.9075685 -343.74376 0 1442100 -343.74377 -343.74377 -0.023329172 0.026468991 -0.034403043 -0.062053464 -343.74377 0 1442200 -343.74377 -343.74377 0.0071146113 -0.010181429 0.016182253 0.015343009 -343.74377 0 1442300 -343.74377 -343.74377 -0.0017067937 -0.00071744529 0.0023987653 -0.0068017011 -343.74377 0 1442400 -343.74377 -343.74377 -0.0020505442 -0.0017544622 -0.0017211004 -0.00267607 -343.74377 0 1442457 -343.74377 -343.74377 0.0019379327 -0.0025564947 0.0027304274 0.0056398655 -343.74377 0 Loop time of 0.280548 on 1 procs for 612 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.743203802 -343.743771893 -343.743771893 Force two-norm initial, final = 0.274936 8.46313e-06 Force max component initial, final = 0.184822 6.98482e-06 Final line search alpha, max atom move = 1 6.98482e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21964 | 0.21964 | 0.21964 | 0.0 | 78.29 Neigh | 0.016284 | 0.016284 | 0.016284 | 0.0 | 5.80 Comm | 0.011097 | 0.011097 | 0.011097 | 0.0 | 3.96 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.04 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.19 Other | | 0.0329 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1442457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442457 -343.75017 -343.75017 -37.037274 -345.59954 132.90802 101.57969 -343.75017 0 1442500 -343.75055 -343.75055 -8.278129 -17.729657 -1.0305183 -6.0742119 -343.75055 0 1442600 -343.75056 -343.75056 0.53424013 1.5648685 1.2202084 -1.1823565 -343.75056 0 1442700 -343.75056 -343.75056 -0.057119584 0.47923865 0.86334148 -1.5139389 -343.75056 0 1442800 -343.75056 -343.75056 0.7881477 0.8474614 0.9902451 0.52673662 -343.75056 0 1442900 -343.75056 -343.75056 0.12084904 0.131219 0.14755591 0.08377221 -343.75056 0 1443000 -343.75056 -343.75056 6.6744575e-05 -0.0028224978 0.0046877304 -0.0016649989 -343.75056 0 1443100 -343.75056 -343.75056 0.0014056773 0.0022923626 -0.00071283842 0.0026375078 -343.75056 0 1443200 -343.75056 -343.75056 -4.2563231e-07 -1.5032467e-06 -1.0867292e-06 1.313079e-06 -343.75056 0 1443218 -343.75056 -343.75056 -6.1359308e-08 3.6204097e-07 2.969887e-07 -8.431076e-07 -343.75056 0 Loop time of 0.331498 on 1 procs for 761 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 = -343.750171 -343.750559119 -343.750559119 Force two-norm initial, final = 0.479353 1.27684e-09 Force max component initial, final = 0.427986 1.04396e-09 Final line search alpha, max atom move = 1 1.04396e-09 Iterations, force evaluations = 761 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26159 | 0.26159 | 0.26159 | 0.0 | 78.91 Neigh | 0.0084181 | 0.0084181 | 0.0084181 | 0.0 | 2.54 Comm | 0.01929 | 0.01929 | 0.01929 | 0.0 | 5.82 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.06 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.20 Other | | 0.04135 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1443218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443218 -343.73538 -343.73538 28.33516 -417.39179 191.2675 311.12977 -343.73538 0 1443300 -343.73674 -343.73674 -24.813611 -7.6834122 -24.788762 -41.968661 -343.73674 0 1443400 -343.73676 -343.73676 -5.825214 -4.5992381 1.7809104 -14.657314 -343.73676 0 1443500 -343.73676 -343.73676 0.17848639 0.177534 0.18142766 0.17649752 -343.73676 0 1443600 -343.73676 -343.73676 -0.0063316753 0.31925888 -0.46012142 0.12186752 -343.73676 0 1443700 -343.73676 -343.73676 -0.054199462 -0.061611875 -0.036636956 -0.064349554 -343.73676 0 1443800 -343.73676 -343.73676 -0.022827375 -0.011321173 -0.029361278 -0.027799674 -343.73676 0 1443900 -343.73676 -343.73676 -0.00052484142 -0.0012122265 0.00029273905 -0.00065503678 -343.73676 0 1444000 -343.73676 -343.73676 -4.4435101e-08 1.9845277e-07 -2.4571934e-07 -8.6038737e-08 -343.73676 0 1444021 -343.73676 -343.73676 -3.5504761e-06 -6.9133706e-06 -1.1555534e-07 -3.6225023e-06 -343.73676 0 Loop time of 0.356932 on 1 procs for 803 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.735379881 -343.736762658 -343.736762658 Force two-norm initial, final = 0.698888 9.68406e-09 Force max component initial, final = 0.516882 8.56645e-09 Final line search alpha, max atom move = 1 8.56645e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27676 | 0.27676 | 0.27676 | 0.0 | 77.54 Neigh | 0.019955 | 0.019955 | 0.019955 | 0.0 | 5.59 Comm | 0.014689 | 0.014689 | 0.014689 | 0.0 | 4.12 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.05 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.19 Other | | 0.04467 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1444021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444021 -343.6959 -343.6959 150.9062 -260.99053 203.62778 510.08135 -343.6959 0 1444100 -343.69841 -343.69841 -28.178853 0.29731439 -48.431306 -36.402566 -343.69841 0 1444200 -343.69844 -343.69844 1.2451686 -0.62658858 3.5905198 0.77157465 -343.69844 0 1444300 -343.69844 -343.69844 0.92921939 2.5406127 0.98633008 -0.73928459 -343.69844 0 1444400 -343.69844 -343.69844 -0.47785584 0.10832697 -1.1185333 -0.42336115 -343.69844 0 1444500 -343.69844 -343.69844 0.18283469 0.11970552 0.26438635 0.1644122 -343.69844 0 1444600 -343.69844 -343.69844 0.0027242767 0.0024851809 0.0040259166 0.0016617326 -343.69844 0 1444700 -343.69844 -343.69844 0.00052047879 0.0016915373 -0.00049598038 0.00036587945 -343.69844 0 1444800 -343.69844 -343.69844 4.1048164e-07 6.3780788e-06 1.1146211e-05 -1.6292845e-05 -343.69844 0 1444857 -343.69844 -343.69844 -2.0587986e-06 -1.6287298e-06 -2.3388823e-06 -2.2087838e-06 -343.69844 0 Loop time of 0.376468 on 1 procs for 836 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 = -343.695896491 -343.698440513 -343.698440513 Force two-norm initial, final = 0.776386 4.53692e-09 Force max component initial, final = 0.631693 2.89602e-09 Final line search alpha, max atom move = 1 2.89602e-09 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29392 | 0.29392 | 0.29392 | 0.0 | 78.07 Neigh | 0.019818 | 0.019818 | 0.019818 | 0.0 | 5.26 Comm | 0.015729 | 0.015729 | 0.015729 | 0.0 | 4.18 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.05 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.19 Other | | 0.04611 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1444857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444857 -343.63664 -343.63664 192.76252 -139.91691 115.75412 602.45036 -343.63664 0 1444900 -343.63953 -343.63953 -2.4004214 -19.614339 13.325679 -0.91260423 -343.63953 0 1445000 -343.63966 -343.63966 -59.590856 -62.592896 -73.437015 -42.742658 -343.63966 0 1445100 -343.63967 -343.63967 0.18235042 -0.95646237 1.2999801 0.20353351 -343.63967 0 1445200 -343.63967 -343.63967 0.019190305 0.64567178 -0.27357135 -0.31452951 -343.63967 0 1445300 -343.63967 -343.63967 -0.0036812378 0.063990067 -0.22790419 0.15287041 -343.63967 0 1445400 -343.63967 -343.63967 0.0087326428 0.010954559 0.0071303535 0.0081130155 -343.63967 0 1445500 -343.63967 -343.63967 -1.8112705e-05 -1.8597532e-05 -2.5068471e-05 -1.0672111e-05 -343.63967 0 1445600 -343.63967 -343.63967 -2.0431439e-07 4.223826e-06 -1.6578769e-06 -3.1788923e-06 -343.63967 0 1445627 -343.63967 -343.63967 -8.6119579e-07 -5.9255283e-07 -6.9599306e-07 -1.2950415e-06 -343.63967 0 Loop time of 0.401828 on 1 procs for 770 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 = -343.636640127 -343.639665882 -343.639665882 Force two-norm initial, final = 0.807735 1.9651e-09 Force max component initial, final = 0.74619 1.60378e-09 Final line search alpha, max atom move = 1 1.60378e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30847 | 0.30847 | 0.30847 | 0.0 | 76.77 Neigh | 0.024758 | 0.024758 | 0.024758 | 0.0 | 6.16 Comm | 0.016337 | 0.016337 | 0.016337 | 0.0 | 4.07 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.04 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.21 Other | | 0.05126 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1445627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445627 -343.69302 -343.69302 -19.209206 -78.302398 319.42415 -298.74937 -343.69302 0 1445700 -343.69389 -343.69389 -21.594234 -23.242118 -2.8096445 -38.730939 -343.69389 0 1445800 -343.6939 -343.6939 0.96868772 0.11828563 2.1608084 0.62696914 -343.6939 0 1445900 -343.6939 -343.6939 -0.10879218 -0.37441848 -0.028795091 0.076837031 -343.6939 0 1446000 -343.6939 -343.6939 -0.0059480759 -0.0611681 0.012328725 0.030995147 -343.6939 0 1446100 -343.6939 -343.6939 0.0024077311 0.040614038 0.0047857426 -0.038176587 -343.6939 0 1446200 -343.6939 -343.6939 0.0060433653 -0.047054388 -0.023211625 0.088396109 -343.6939 0 1446300 -343.6939 -343.6939 0.011050358 0.065867675 0.011911894 -0.044628497 -343.6939 0 1446400 -343.6939 -343.6939 0.032520338 0.051681204 0.05965742 -0.013777611 -343.6939 0 1446466 -343.6939 -343.6939 0.025744129 0.015933328 0.027484041 0.033815018 -343.6939 0 Loop time of 0.365171 on 1 procs for 839 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 = -343.693022582 -343.693903433 -343.693903433 Force two-norm initial, final = 0.559856 5.93165e-05 Force max component initial, final = 0.395703 4.18991e-05 Final line search alpha, max atom move = 1 4.18991e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28288 | 0.28288 | 0.28288 | 0.0 | 77.46 Neigh | 0.018195 | 0.018195 | 0.018195 | 0.0 | 4.98 Comm | 0.015915 | 0.015915 | 0.015915 | 0.0 | 4.36 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.07 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.21 Other | | 0.04717 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1446466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446466 -343.62681 -343.62681 198.47219 -101.87436 105.87789 591.41305 -343.62681 0 1446500 -343.62958 -343.62958 36.388349 20.953291 52.799781 35.411974 -343.62958 0 1446600 -343.62977 -343.62977 8.1740358 10.81939 4.178157 9.5245607 -343.62977 0 1446700 -343.62977 -343.62977 0.7620126 0.70723757 0.78531954 0.7934807 -343.62977 0 1446800 -343.62977 -343.62977 -0.030297016 -0.033180789 -0.0057590805 -0.051951178 -343.62977 0 1446900 -343.62977 -343.62977 0.0054271784 -0.0053494383 -0.02042561 0.042056584 -343.62977 0 1447000 -343.62977 -343.62977 -0.00041872882 -0.0011361927 -0.00061547108 0.00049547736 -343.62977 0 1447089 -343.62977 -343.62977 5.2565677e-07 -2.5205168e-05 1.0759766e-05 1.6022373e-05 -343.62977 0 Loop time of 0.296633 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 = -343.626809886 -343.629769853 -343.629769853 Force two-norm initial, final = 0.782747 3.99809e-08 Force max component initial, final = 0.732638 3.12368e-08 Final line search alpha, max atom move = 1 3.12368e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21879 | 0.21879 | 0.21879 | 0.0 | 73.76 Neigh | 0.027442 | 0.027442 | 0.027442 | 0.0 | 9.25 Comm | 0.013256 | 0.013256 | 0.013256 | 0.0 | 4.47 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.04 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.20 Other | | 0.03644 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447089 -343.55673 -343.55673 6.0636473 -293.59062 -104.45452 416.23609 -343.55673 0 1447100 -343.558 -343.558 -32.430314 -174.79178 -15.572275 93.073108 -343.558 0 1447200 -343.55827 -343.55827 1.4362672 -5.7579673 0.098980916 9.967788 -343.55827 0 1447300 -343.55828 -343.55828 -0.11648819 0.009153061 0.030875342 -0.38949298 -343.55828 0 1447400 -343.55828 -343.55828 0.66127942 1.2475388 0.17847052 0.55782896 -343.55828 0 1447500 -343.55828 -343.55828 -0.07787707 -0.061081393 -0.21422975 0.041679932 -343.55828 0 1447600 -343.55828 -343.55828 0.018563009 -0.0010596965 0.029238486 0.027510239 -343.55828 0 1447700 -343.55828 -343.55828 0.014956294 0.037120284 0.022219864 -0.014471266 -343.55828 0 1447800 -343.55828 -343.55828 -0.020819671 -0.038182688 -0.028233402 0.0039570777 -343.55828 0 1447900 -343.55828 -343.55828 -0.002325209 -0.0022829985 -0.001816057 -0.0028765716 -343.55828 0 1448000 -343.55828 -343.55828 -2.5622042e-05 -6.6531021e-05 8.1854397e-06 -1.8520545e-05 -343.55828 0 1448100 -343.55828 -343.55828 -2.3534961e-08 -1.4921021e-07 3.1237337e-07 -2.3376804e-07 -343.55828 0 1448200 -343.55828 -343.55828 -3.1295972e-09 -3.7107287e-09 -6.7236913e-09 1.0456283e-09 -343.55828 0 1448224 -343.55828 -343.55828 1.878592e-09 4.4152712e-10 -5.8196366e-10 5.7762125e-09 -343.55828 0 Loop time of 0.493769 on 1 procs for 1135 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 = -343.556727804 -343.558281335 -343.558281335 Force two-norm initial, final = 0.660875 9.54959e-12 Force max component initial, final = 0.515728 7.15481e-12 Final line search alpha, max atom move = 1 7.15481e-12 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38887 | 0.38887 | 0.38887 | 0.0 | 78.75 Neigh | 0.020052 | 0.020052 | 0.020052 | 0.0 | 4.06 Comm | 0.020424 | 0.020424 | 0.020424 | 0.0 | 4.14 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.05 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.20 Other | | 0.0632 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1448224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448224 -343.4862 -343.4862 -123.06759 -422.54438 -220.21365 273.55527 -343.4862 0 1448300 -343.48688 -343.48688 3.9363934 13.467655 -9.1393715 7.4808971 -343.48688 0 1448400 -343.4869 -343.4869 0.51755129 0.42627946 0.61877199 0.50760243 -343.4869 0 1448500 -343.4869 -343.4869 -0.2553335 -0.41451485 -0.29181557 -0.05967009 -343.4869 0 1448600 -343.4869 -343.4869 -0.023099305 0.061038111 0.38993178 -0.52026781 -343.4869 0 1448700 -343.4869 -343.4869 -0.19499312 -0.25823299 -0.28470017 -0.042046212 -343.4869 0 1448800 -343.4869 -343.4869 0.068050941 0.038105105 0.028255198 0.13779252 -343.4869 0 1448900 -343.4869 -343.4869 0.12050273 0.26648114 0.13362294 -0.038595893 -343.4869 0 1449000 -343.4869 -343.4869 -0.0011278385 0.0049303209 -0.0094251918 0.0011113552 -343.4869 0 1449100 -343.4869 -343.4869 0.0077688517 0.0092585043 0.007585666 0.0064623849 -343.4869 0 1449159 -343.4869 -343.4869 -0.000136327 -0.00058426223 -0.00058364194 0.00075892317 -343.4869 0 Loop time of 0.40758 on 1 procs for 935 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.486200743 -343.486896747 -343.486896747 Force two-norm initial, final = 0.687092 1.42404e-06 Force max component initial, final = 0.523549 9.39978e-07 Final line search alpha, max atom move = 1 9.39978e-07 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32549 | 0.32549 | 0.32549 | 0.0 | 79.86 Neigh | 0.015682 | 0.015682 | 0.015682 | 0.0 | 3.85 Comm | 0.015751 | 0.015751 | 0.015751 | 0.0 | 3.86 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.05 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.18 Other | | 0.04968 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1449159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449159 -343.42171 -343.42171 -137.05675 -410.58044 -216.71093 216.12112 -343.42171 0 1449200 -343.42213 -343.42213 9.2360567 -11.610063 24.685888 14.632345 -343.42213 0 1449300 -343.42215 -343.42215 -4.2397577 -1.7561586 -4.8921821 -6.0709325 -343.42215 0 1449400 -343.42215 -343.42215 -0.15013103 -0.033081615 -0.31874995 -0.098561529 -343.42215 0 1449500 -343.42215 -343.42215 -0.018088308 0.013895873 -0.039755084 -0.028405715 -343.42215 0 1449600 -343.42215 -343.42215 -2.6817024e-05 -1.111431e-05 -8.3318907e-05 1.3982145e-05 -343.42215 0 1449700 -343.42215 -343.42215 -8.9585718e-05 -5.7422463e-05 -9.6445999e-05 -0.00011488869 -343.42215 0 1449713 -343.42215 -343.42215 1.2105663e-06 2.7327601e-06 4.0239126e-06 -3.1249739e-06 -343.42215 0 Loop time of 0.246341 on 1 procs for 554 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 = -343.421708021 -343.422148795 -343.422148795 Force two-norm initial, final = 0.638548 7.8382e-09 Force max component initial, final = 0.508671 4.98504e-09 Final line search alpha, max atom move = 1 4.98504e-09 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19592 | 0.19592 | 0.19592 | 0.0 | 79.53 Neigh | 0.010195 | 0.010195 | 0.010195 | 0.0 | 4.14 Comm | 0.0095847 | 0.0095847 | 0.0095847 | 0.0 | 3.89 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.05 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.19 Other | | 0.03005 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1449713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449713 -343.36803 -343.36803 -102.01548 -321.41463 -172.93421 188.3024 -343.36803 0 1449800 -343.36834 -343.36834 -10.688513 -10.259284 -12.28753 -9.5187255 -343.36834 0 1449900 -343.36835 -343.36835 0.23831905 0.26175502 0.18987379 0.26332834 -343.36835 0 1450000 -343.36835 -343.36835 0.0089110774 -0.023215881 0.041516886 0.0084322271 -343.36835 0 1450100 -343.36835 -343.36835 5.475553e-06 2.8043315e-05 1.0146994e-05 -2.176365e-05 -343.36835 0 1450200 -343.36835 -343.36835 9.432137e-08 2.6052176e-07 2.0325486e-07 -1.8081251e-07 -343.36835 0 1450300 -343.36835 -343.36835 4.0005266e-09 -1.1839833e-08 1.1873504e-08 1.1967909e-08 -343.36835 0 1450374 -343.36835 -343.36835 2.7702864e-09 1.6850588e-09 4.0892944e-09 2.536506e-09 -343.36835 0 Loop time of 0.316427 on 1 procs for 661 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 = -343.368025308 -343.368346019 -343.368346019 Force two-norm initial, final = 0.512651 6.75241e-12 Force max component initial, final = 0.398155 5.06556e-12 Final line search alpha, max atom move = 1 5.06556e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25325 | 0.25325 | 0.25325 | 0.0 | 80.03 Neigh | 0.010412 | 0.010412 | 0.010412 | 0.0 | 3.29 Comm | 0.012305 | 0.012305 | 0.012305 | 0.0 | 3.89 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.05 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.18 Other | | 0.03973 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1450374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450374 -343.32944 -343.32944 -57.022328 -206.25638 -120.23753 155.42693 -343.32944 0 1450400 -343.32963 -343.32963 -3.3887199 -1.9711317 -2.1665642 -6.0284639 -343.32963 0 1450500 -343.32965 -343.32965 -0.33566982 1.9587712 -0.53906419 -2.4267164 -343.32965 0 1450600 -343.32965 -343.32965 0.1250936 0.25004355 0.062235276 0.063001982 -343.32965 0 1450700 -343.32965 -343.32965 -0.0048511545 0.005977812 -0.01970131 -0.000829965 -343.32965 0 1450759 -343.32965 -343.32965 7.007214e-05 6.8454154e-05 6.4447225e-05 7.7315041e-05 -343.32965 0 Loop time of 0.17296 on 1 procs for 385 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 = -343.329437626 -343.329646121 -343.329646121 Force two-norm initial, final = 0.356729 2.54942e-07 Force max component initial, final = 0.25548 9.57489e-08 Final line search alpha, max atom move = 1 9.57489e-08 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13095 | 0.13095 | 0.13095 | 0.0 | 75.71 Neigh | 0.01411 | 0.01411 | 0.01411 | 0.0 | 8.16 Comm | 0.0074091 | 0.0074091 | 0.0074091 | 0.0 | 4.28 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.05 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.18 Other | | 0.02008 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 56 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450759 -343.30974 -343.30974 -20.569343 -92.704539 -61.029403 92.025912 -343.30974 0 1450800 -343.30982 -343.30982 6.5428405 17.514138 -3.0032818 5.1176649 -343.30982 0 1450900 -343.30983 -343.30983 -0.12056602 -0.22315001 0.0030829358 -0.14163099 -343.30983 0 1451000 -343.30983 -343.30983 0.15963273 0.1641883 -0.22796791 0.54267779 -343.30983 0 1451100 -343.30983 -343.30983 0.10125676 0.075141014 0.28233983 -0.053710554 -343.30983 0 1451200 -343.30983 -343.30983 -0.096835036 -0.025306717 -0.151355 -0.11384339 -343.30983 0 1451300 -343.30983 -343.30983 0.039747666 0.076345969 0.015534213 0.027362814 -343.30983 0 1451400 -343.30983 -343.30983 -0.00054302765 -0.0047567779 0.0066222476 -0.0034945527 -343.30983 0 1451500 -343.30983 -343.30983 -0.0010916566 0.0010603438 -0.0022374815 -0.0020978321 -343.30983 0 1451581 -343.30983 -343.30983 -0.00056727923 -0.00054619543 -0.00062796965 -0.0005276726 -343.30983 0 Loop time of 0.35392 on 1 procs for 822 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 = -343.309738413 -343.309829422 -343.309829422 Force two-norm initial, final = 0.182058 1.25786e-06 Force max component initial, final = 0.114824 7.7782e-07 Final line search alpha, max atom move = 1 7.7782e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28654 | 0.28654 | 0.28654 | 0.0 | 80.96 Neigh | 0.0069885 | 0.0069885 | 0.0069885 | 0.0 | 1.97 Comm | 0.014159 | 0.014159 | 0.014159 | 0.0 | 4.00 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.05 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.22 Other | | 0.04528 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451581 -343.31084 -343.31084 0.67849877 4.2250211 2.8060054 -4.9955302 -343.31084 0 1451600 -343.31086 -343.31086 0.51390453 1.3591673 -0.46514911 0.6476954 -343.31086 0 1451700 -343.31087 -343.31087 0.55180474 0.38081725 0.8362982 0.43829877 -343.31087 0 1451800 -343.31087 -343.31087 0.15637592 0.094071376 -0.043952812 0.4190092 -343.31087 0 1451900 -343.31087 -343.31087 0.29329898 0.36089108 0.3069098 0.21209607 -343.31087 0 1452000 -343.31087 -343.31087 -0.0039175925 0.30137428 0.67662355 -0.98975061 -343.31087 0 1452100 -343.31087 -343.31087 -0.023315332 -0.057769799 -0.026588423 0.014412226 -343.31087 0 1452172 -343.31087 -343.31087 -0.0067291189 -0.0047841965 -0.0074556894 -0.0079474709 -343.31087 0 Loop time of 0.25763 on 1 procs for 591 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.310841409 -343.310867441 -343.310867441 Force two-norm initial, final = 0.0212222 1.7107e-05 Force max component initial, final = 0.00739568 9.84364e-06 Final line search alpha, max atom move = 1 9.84364e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21135 | 0.21135 | 0.21135 | 0.0 | 82.04 Neigh | 0.003 | 0.003 | 0.003 | 0.0 | 1.16 Comm | 0.0099652 | 0.0099652 | 0.0099652 | 0.0 | 3.87 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.05 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.19 Other | | 0.0327 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452172 -343.33257 -343.33257 24.233814 101.5277 66.547918 -95.374173 -343.33257 0 1452200 -343.33266 -343.33266 8.6367325 14.373743 -5.6617514 17.198205 -343.33266 0 1452300 -343.33266 -343.33266 -0.27080171 -0.050019936 -0.33160071 -0.43078447 -343.33266 0 1452400 -343.33266 -343.33266 -0.41813405 0.086257579 -0.96585794 -0.37480179 -343.33266 0 1452500 -343.33266 -343.33266 -0.14786973 0.1707741 -0.015276186 -0.59910711 -343.33266 0 1452600 -343.33266 -343.33266 -0.05206415 -0.075605195 -0.033529286 -0.047057969 -343.33266 0 1452693 -343.33266 -343.33266 0.00040695475 -0.010723667 0.0087619969 0.0031825339 -343.33266 0 Loop time of 0.326334 on 1 procs for 521 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.332565902 -343.33266145 -343.33266145 Force two-norm initial, final = 0.194661 1.91442e-05 Force max component initial, final = 0.125751 1.32816e-05 Final line search alpha, max atom move = 1 1.32816e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26911 | 0.26911 | 0.26911 | 0.0 | 82.47 Neigh | 0.0085537 | 0.0085537 | 0.0085537 | 0.0 | 2.62 Comm | 0.0091023 | 0.0091023 | 0.0091023 | 0.0 | 2.79 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.03 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.13 Other | | 0.03903 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452693 -343.3728 -343.3728 63.216253 213.87675 125.19641 -149.4244 -343.3728 0 1452700 -343.37293 -343.37293 -50.723875 -103.91438 -68.996841 20.7396 -343.37293 0 1452800 -343.373 -343.373 -0.091935462 -0.45644147 -0.86990811 1.0505432 -343.373 0 1452900 -343.373 -343.373 -0.052009792 -0.092689729 -0.1930476 0.12970795 -343.373 0 1453000 -343.373 -343.373 -0.026709952 -0.013195717 -0.014695784 -0.052238356 -343.373 0 1453100 -343.373 -343.373 0.0021272934 -0.017324582 0.017318425 0.0063880372 -343.373 0 1453200 -343.373 -343.373 0.020559996 0.017879431 0.017782967 0.026017589 -343.373 0 1453300 -343.373 -343.373 0.00019992969 -0.0048329738 -0.0015816063 0.0070143692 -343.373 0 1453400 -343.373 -343.373 3.9134101e-06 0.00013474821 0.00013518845 -0.00025819643 -343.373 0 1453446 -343.373 -343.373 -2.9600604e-05 -0.00036709975 -0.00026421843 0.00054251637 -343.373 0 Loop time of 0.434916 on 1 procs for 753 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.372795962 -343.373000385 -343.373000385 Force two-norm initial, final = 0.362174 8.77317e-07 Force max component initial, final = 0.264909 6.7209e-07 Final line search alpha, max atom move = 1 6.7209e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33626 | 0.33626 | 0.33626 | 0.0 | 77.32 Neigh | 0.025439 | 0.025439 | 0.025439 | 0.0 | 5.85 Comm | 0.022907 | 0.022907 | 0.022907 | 0.0 | 5.27 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.04 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.15 Other | | 0.04947 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1453446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453446 -343.42767 -343.42767 111.30716 326.44849 178.09849 -170.6255 -343.42767 0 1453500 -343.42795 -343.42795 0.7822537 2.3666199 0.86864746 -0.88850628 -343.42795 0 1453600 -343.42796 -343.42796 -1.6913889 -2.7401138 -1.1579692 -1.1760838 -343.42796 0 1453700 -343.42796 -343.42796 0.14730296 0.053112307 0.21815185 0.17064473 -343.42796 0 1453800 -343.42796 -343.42796 -0.0012353861 -0.00125412 -0.0011415701 -0.0013104682 -343.42796 0 1453900 -343.42796 -343.42796 2.8138189e-07 1.0758668e-06 -5.2308432e-07 2.9136322e-07 -343.42796 0 1453977 -343.42796 -343.42796 -2.8344712e-10 -8.889615e-08 -9.1804684e-08 1.7985049e-07 -343.42796 0 Loop time of 0.246218 on 1 procs for 531 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 = -343.427667564 -343.427961355 -343.427961355 Force two-norm initial, final = 0.510351 2.91106e-10 Force max component initial, final = 0.404361 2.22837e-10 Final line search alpha, max atom move = 1 2.22837e-10 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19513 | 0.19513 | 0.19513 | 0.0 | 79.25 Neigh | 0.011374 | 0.011374 | 0.011374 | 0.0 | 4.62 Comm | 0.0096159 | 0.0096159 | 0.0096159 | 0.0 | 3.91 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.05 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.19 Other | | 0.02949 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453977 -343.493 -343.493 148.26226 411.24519 221.61104 -188.06944 -343.493 0 1454000 -343.49337 -343.49337 -30.773975 -0.29823604 -50.972804 -41.050884 -343.49337 0 1454100 -343.49339 -343.49339 -3.002666 -4.0579943 0.62514847 -5.5751521 -343.49339 0 1454200 -343.49339 -343.49339 0.14555223 -0.01217562 0.30726056 0.14157176 -343.49339 0 1454300 -343.49339 -343.49339 0.00023449325 -0.00090832304 -0.014819847 0.01643165 -343.49339 0 1454400 -343.49339 -343.49339 -0.00013514973 -0.00031979317 -0.0002773476 0.00019169159 -343.49339 0 1454500 -343.49339 -343.49339 -0.00011466151 -7.7714153e-05 -0.00015026113 -0.00011600926 -343.49339 0 1454600 -343.49339 -343.49339 -1.0330418e-05 -1.1920676e-05 -2.770158e-06 -1.6300418e-05 -343.49339 0 1454700 -343.49339 -343.49339 -1.82651e-07 -9.7198255e-07 -3.9570276e-07 8.197323e-07 -343.49339 0 1454702 -343.49339 -343.49339 -6.0911075e-07 -3.5857455e-07 -8.8619053e-07 -5.8256717e-07 -343.49339 0 Loop time of 0.347038 on 1 procs for 725 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 = -343.493003103 -343.493389364 -343.493389364 Force two-norm initial, final = 0.627411 1.40055e-09 Force max component initial, final = 0.509445 1.09786e-09 Final line search alpha, max atom move = 1 1.09786e-09 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2776 | 0.2776 | 0.2776 | 0.0 | 79.99 Neigh | 0.011926 | 0.011926 | 0.011926 | 0.0 | 3.44 Comm | 0.01353 | 0.01353 | 0.01353 | 0.0 | 3.90 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.05 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.21 Other | | 0.0431 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1454702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454702 -343.5641 -343.5641 121.47358 397.88489 214.62021 -248.08436 -343.5641 0 1454800 -343.56473 -343.56473 0.54046124 1.5242339 0.090274921 0.0068749242 -343.56473 0 1454900 -343.56473 -343.56473 -0.013602567 0.093540187 -0.8615441 0.72719621 -343.56473 0 1455000 -343.56473 -343.56473 0.087976804 -0.050931853 0.025959005 0.28890326 -343.56473 0 1455090 -343.56473 -343.56473 -3.4094291e-05 0.0004632446 -5.2107788e-05 -0.00051341968 -343.56473 0 Loop time of 0.181338 on 1 procs for 388 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 = -343.564096153 -343.564730749 -343.564730749 Force two-norm initial, final = 0.645071 1.85491e-06 Force max component initial, final = 0.49296 6.36331e-07 Final line search alpha, max atom move = 1 6.36331e-07 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13483 | 0.13483 | 0.13483 | 0.0 | 74.35 Neigh | 0.016547 | 0.016547 | 0.016547 | 0.0 | 9.12 Comm | 0.0078106 | 0.0078106 | 0.0078106 | 0.0 | 4.31 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.04 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.22 Other | | 0.02167 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1455090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455090 -343.63367 -343.63367 -18.275241 240.8342 90.661743 -386.32167 -343.63367 0 1455100 -343.63479 -343.63479 15.542298 9.5869246 30.254633 6.7853366 -343.63479 0 1455200 -343.63507 -343.63507 15.265243 14.090954 18.171951 13.532823 -343.63507 0 1455300 -343.63508 -343.63508 -0.11993588 0.12883583 0.14379315 -0.63243663 -343.63508 0 1455400 -343.63508 -343.63508 -0.71562269 -1.9638483 -0.40136376 0.21834404 -343.63508 0 1455500 -343.63508 -343.63508 0.047138544 0.03614477 0.053165349 0.052105514 -343.63508 0 1455600 -343.63508 -343.63508 0.0034268268 0.005483875 -0.013172565 0.01796917 -343.63508 0 1455700 -343.63508 -343.63508 0.012252783 0.0066604033 0.017562719 0.012535228 -343.63508 0 1455800 -343.63508 -343.63508 0.0071078861 0.010099805 0.0037522627 0.007471591 -343.63508 0 1455900 -343.63508 -343.63508 1.136939e-06 1.0026964e-06 1.1570888e-06 1.2510318e-06 -343.63508 0 1455975 -343.63508 -343.63508 -7.6229426e-11 -1.4191007e-09 3.6705933e-09 -2.4801809e-09 -343.63508 0 Loop time of 0.38715 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 = -343.633668956 -343.635082715 -343.635082715 Force two-norm initial, final = 0.591684 4.45053e-11 Force max component initial, final = 0.478687 1.00088e-11 Final line search alpha, max atom move = 1 1.00088e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30111 | 0.30111 | 0.30111 | 0.0 | 77.78 Neigh | 0.018047 | 0.018047 | 0.018047 | 0.0 | 4.66 Comm | 0.016577 | 0.016577 | 0.016577 | 0.0 | 4.28 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.05 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.20 Other | | 0.05047 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1455975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455975 -343.69431 -343.69431 -190.67702 61.546345 -103.91429 -529.66311 -343.69431 0 1456000 -343.69663 -343.69663 5.9351337 12.961587 1.1810101 3.662804 -343.69663 0 1456100 -343.69682 -343.69682 14.712456 18.36131 5.0553693 20.720688 -343.69682 0 1456200 -343.69683 -343.69683 1.598452 2.5894108 -0.39154911 2.5974943 -343.69683 0 1456300 -343.69683 -343.69683 -0.047853043 -0.26449228 0.25472027 -0.13378712 -343.69683 0 1456400 -343.69683 -343.69683 -0.020100331 -0.0077183812 -0.021456219 -0.031126392 -343.69683 0 1456500 -343.69683 -343.69683 6.5761917e-05 0.00012112975 -6.0762047e-06 8.2232209e-05 -343.69683 0 1456539 -343.69683 -343.69683 -2.5552059e-07 4.7262917e-06 -2.0973476e-06 -3.3955059e-06 -343.69683 0 Loop time of 0.238209 on 1 procs for 564 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 = -343.694312162 -343.696829845 -343.696829845 Force two-norm initial, final = 0.697805 8.28917e-09 Force max component initial, final = 0.656294 5.85407e-09 Final line search alpha, max atom move = 1 5.85407e-09 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17608 | 0.17608 | 0.17608 | 0.0 | 73.92 Neigh | 0.023198 | 0.023198 | 0.023198 | 0.0 | 9.74 Comm | 0.010469 | 0.010469 | 0.010469 | 0.0 | 4.39 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.04 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.17 Other | | 0.02794 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1456539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456539 -343.74144 -343.74144 -236.76932 80.999811 -242.60985 -548.6979 -343.74144 0 1456600 -343.74418 -343.74418 -17.160292 -7.3984354 27.227305 -71.309746 -343.74418 0 1456700 -343.74426 -343.74426 2.0701744 0.18148871 3.5050691 2.5239653 -343.74426 0 1456800 -343.74426 -343.74426 0.48943667 2.3164342 0.454382 -1.3025061 -343.74426 0 1456900 -343.74426 -343.74426 -0.012741412 0.020531282 -0.0079105771 -0.050844942 -343.74426 0 1456946 -343.74426 -343.74426 0.0022202169 0.027034358 -0.025532597 0.0051588894 -343.74426 0 Loop time of 0.192889 on 1 procs for 407 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 = -343.741435585 -343.744256906 -343.744256906 Force two-norm initial, final = 0.773404 4.69269e-05 Force max component initial, final = 0.679761 3.34739e-05 Final line search alpha, max atom move = 1 3.34739e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13877 | 0.13877 | 0.13877 | 0.0 | 71.94 Neigh | 0.024203 | 0.024203 | 0.024203 | 0.0 | 12.55 Comm | 0.0083385 | 0.0083385 | 0.0083385 | 0.0 | 4.32 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.04 Modify | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.15 Other | | 0.0212 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 103 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456946 -343.77037 -343.77037 -140.47538 281.14093 -272.60568 -429.9614 -343.77037 0 1457000 -343.77228 -343.77228 10.140764 8.1571926 -4.2502596 26.515359 -343.77228 0 1457100 -343.77235 -343.77235 -12.027635 -11.018049 -9.4080042 -15.656853 -343.77235 0 1457200 -343.77235 -343.77235 0.19519087 -0.094090413 0.0044056421 0.67525738 -343.77235 0 1457300 -343.77236 -343.77236 -0.061799499 -0.062604277 -0.059477803 -0.063316418 -343.77236 0 1457386 -343.77236 -343.77236 0.012067229 0.019608938 0.023101793 -0.0065090449 -343.77236 0 Loop time of 0.213915 on 1 procs for 440 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 = -343.770367163 -343.772355335 -343.772355335 Force two-norm initial, final = 0.735542 3.84136e-05 Force max component initial, final = 0.532538 2.86206e-05 Final line search alpha, max atom move = 1 2.86206e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15422 | 0.15422 | 0.15422 | 0.0 | 72.09 Neigh | 0.025924 | 0.025924 | 0.025924 | 0.0 | 12.12 Comm | 0.0095017 | 0.0095017 | 0.0095017 | 0.0 | 4.44 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.04 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.18 Other | | 0.02379 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 109 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 : 1457386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457386 -343.77595 -343.77595 -9.855119 458.38574 -237.17729 -250.7738 -343.77595 0 1457400 -343.77676 -343.77676 -9.3239 -140.78158 26.757193 86.052685 -343.77676 0 1457500 -343.77689 -343.77689 -2.5787361 -1.3242256 -1.0539418 -5.358041 -343.77689 0 1457600 -343.77689 -343.77689 0.45552016 0.9823545 0.067353604 0.31685236 -343.77689 0 1457700 -343.77689 -343.77689 0.31541898 0.025516182 0.37821874 0.54252201 -343.77689 0 1457800 -343.77689 -343.77689 0.0087003191 -0.057216751 -0.032599013 0.11591672 -343.77689 0 1457900 -343.77689 -343.77689 -8.9660551e-06 -2.0008467e-05 -1.8793261e-05 1.1903562e-05 -343.77689 0 1458000 -343.77689 -343.77689 1.6266448e-07 2.4575905e-07 7.1553314e-08 1.7068107e-07 -343.77689 0 1458100 -343.77689 -343.77689 -5.2867582e-10 -4.6928532e-09 5.43583e-09 -2.3290043e-09 -343.77689 0 1458127 -343.77689 -343.77689 -3.3357526e-09 -2.4090442e-09 -3.3861072e-09 -4.2121062e-09 -343.77689 0 Loop time of 0.346562 on 1 procs for 741 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 = -343.775951148 -343.77689037 -343.77689037 Force two-norm initial, final = 0.716123 7.65197e-12 Force max component initial, final = 0.567657 5.21708e-12 Final line search alpha, max atom move = 1 5.21708e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27153 | 0.27153 | 0.27153 | 0.0 | 78.35 Neigh | 0.016619 | 0.016619 | 0.016619 | 0.0 | 4.80 Comm | 0.014126 | 0.014126 | 0.014126 | 0.0 | 4.08 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.05 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.19 Other | | 0.04345 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1458127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458127 -343.76063 -343.76063 67.283293 417.04966 -187.63554 -27.564246 -343.76063 0 1458200 -343.76097 -343.76097 5.7092737 10.68523 2.6971117 3.7454793 -343.76097 0 1458300 -343.76098 -343.76098 -0.34284055 -1.1604425 -0.69352729 0.82544815 -343.76098 0 1458400 -343.76099 -343.76099 -0.057053365 -0.56119439 0.4275762 -0.037541897 -343.76099 0 1458500 -343.76099 -343.76099 0.0072921489 -0.073688233 0.20005655 -0.10449187 -343.76099 0 1458600 -343.76099 -343.76099 -0.00029680874 -9.0599615e-05 -7.0217662e-05 -0.00072960894 -343.76099 0 1458700 -343.76099 -343.76099 5.4702468e-08 -6.4166697e-07 4.1161795e-07 3.9415642e-07 -343.76099 0 1458800 -343.76099 -343.76099 -2.5375633e-08 -1.5027907e-08 -9.8142439e-09 -5.1284747e-08 -343.76099 0 1458900 -343.76099 -343.76099 -1.5149798e-09 2.101806e-09 -4.661393e-09 -1.9853525e-09 -343.76099 0 1458969 -343.76099 -343.76099 4.7292861e-10 1.5655722e-09 9.6844906e-10 -1.1152354e-09 -343.76099 0 Loop time of 0.369969 on 1 procs for 842 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 = -343.760625038 -343.760986063 -343.760986063 Force two-norm initial, final = 0.569233 2.91549e-12 Force max component initial, final = 0.516454 1.93793e-12 Final line search alpha, max atom move = 1 1.93793e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29607 | 0.29607 | 0.29607 | 0.0 | 80.03 Neigh | 0.011596 | 0.011596 | 0.011596 | 0.0 | 3.13 Comm | 0.014927 | 0.014927 | 0.014927 | 0.0 | 4.03 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.04 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.21 Other | | 0.04645 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458969 -343.73614 -343.73614 96.087507 237.25858 -156.24981 207.25374 -343.73614 0 1459000 -343.73693 -343.73693 4.3328091 5.1944422 3.405446 4.3985392 -343.73693 0 1459100 -343.73698 -343.73698 -0.30327552 -0.61242347 -0.31144202 0.014038929 -343.73698 0 1459200 -343.73698 -343.73698 1.8792606 5.9351731 0.32628235 -0.62367373 -343.73698 0 1459300 -343.73698 -343.73698 0.047867086 -0.011411065 0.088334902 0.066677421 -343.73698 0 1459400 -343.73698 -343.73698 0.0087371933 0.015388468 0.055958087 -0.045134975 -343.73698 0 1459500 -343.73698 -343.73698 0.0034778007 0.0045024318 0.0031852293 0.002745741 -343.73698 0 1459600 -343.73698 -343.73698 0.00011306982 0.00033790985 0.00031157227 -0.00031027267 -343.73698 0 1459700 -343.73698 -343.73698 7.8687206e-06 2.0893192e-05 6.1072004e-06 -3.3942302e-06 -343.73698 0 1459724 -343.73698 -343.73698 -3.5826062e-06 -3.4772069e-06 -3.5604214e-06 -3.7101904e-06 -343.73698 0 Loop time of 0.352981 on 1 procs for 755 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 = -343.736137991 -343.736983292 -343.736983292 Force two-norm initial, final = 0.447148 9.86716e-09 Force max component initial, final = 0.293829 4.59491e-09 Final line search alpha, max atom move = 1 4.59491e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27686 | 0.27686 | 0.27686 | 0.0 | 78.44 Neigh | 0.016509 | 0.016509 | 0.016509 | 0.0 | 4.68 Comm | 0.014362 | 0.014362 | 0.014362 | 0.0 | 4.07 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.05 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.20 Other | | 0.04437 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1459724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459724 -343.70793 -343.70793 50.818903 -31.345207 -152.04456 335.84648 -343.70793 0 1459800 -343.70922 -343.70922 -1.3169448 -2.5366334 23.72838 -25.142581 -343.70922 0 1459900 -343.70923 -343.70923 0.40402734 2.7666995 -2.120184 0.5655665 -343.70923 0 1460000 -343.70923 -343.70923 0.0041653354 0.024758855 -0.012927604 0.00066475484 -343.70923 0 1460100 -343.70923 -343.70923 0.00025363324 0.0016299477 0.00028330207 -0.0011523501 -343.70923 0 1460200 -343.70923 -343.70923 -9.2078985e-07 -3.5522086e-06 -5.6128392e-06 6.4026782e-06 -343.70923 0 1460300 -343.70923 -343.70923 1.0289128e-08 2.705169e-08 4.8723874e-09 -1.0566925e-09 -343.70923 0 1460400 -343.70923 -343.70923 -2.1286693e-09 3.7857206e-09 -4.6203111e-09 -5.5514174e-09 -343.70923 0 1460427 -343.70923 -343.70923 1.4530141e-10 5.6996353e-09 2.8333196e-11 -5.2920642e-09 -343.70923 0 Loop time of 0.353654 on 1 procs for 703 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 = -343.707932913 -343.709232773 -343.709232773 Force two-norm initial, final = 0.477248 1.17685e-11 Force max component initial, final = 0.415969 7.06005e-12 Final line search alpha, max atom move = 1 7.06005e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27514 | 0.27514 | 0.27514 | 0.0 | 77.80 Neigh | 0.017792 | 0.017792 | 0.017792 | 0.0 | 5.03 Comm | 0.014563 | 0.014563 | 0.014563 | 0.0 | 4.12 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.04 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.21 Other | | 0.04525 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460427 -343.66321 -343.66321 -28.278297 -328.86286 -141.32411 385.35208 -343.66321 0 1460500 -343.6647 -343.6647 -12.799112 -40.379275 5.2031384 -3.2212001 -343.6647 0 1460600 -343.66472 -343.66472 1.9510705 -1.9078173 5.2362935 2.5247351 -343.66472 0 1460700 -343.66472 -343.66472 0.19339176 0.18293698 0.25731011 0.13992818 -343.66472 0 1460800 -343.66472 -343.66472 -0.012281323 -0.1400286 0.13261895 -0.029434317 -343.66472 0 1460900 -343.66472 -343.66472 0.0020321104 0.002214183 0.0018296872 0.002052461 -343.66472 0 1461000 -343.66472 -343.66472 4.1296151e-06 1.6455603e-05 -6.8367688e-05 6.430093e-05 -343.66472 0 1461100 -343.66472 -343.66472 -2.9024296e-07 -3.1940381e-07 -3.6532394e-07 -1.8600113e-07 -343.66472 0 1461200 -343.66472 -343.66472 1.1048669e-07 8.6991629e-08 1.0876718e-07 1.3570126e-07 -343.66472 0 1461246 -343.66472 -343.66472 2.7178513e-10 -5.6506354e-10 3.238028e-10 1.0566161e-09 -343.66472 0 Loop time of 0.356738 on 1 procs for 819 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 = -343.663213509 -343.664724558 -343.664724558 Force two-norm initial, final = 0.668126 1.97453e-12 Force max component initial, final = 0.477308 1.30829e-12 Final line search alpha, max atom move = 1 1.30829e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2796 | 0.2796 | 0.2796 | 0.0 | 78.38 Neigh | 0.017518 | 0.017518 | 0.017518 | 0.0 | 4.91 Comm | 0.014405 | 0.014405 | 0.014405 | 0.0 | 4.04 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.04 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.21 Other | | 0.04431 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 66 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 : 1461246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461246 -343.59005 -343.59005 -14.97174 -436.29613 -111.99697 503.37788 -343.59005 0 1461300 -343.59237 -343.59237 -11.83479 -15.498328 -2.1329709 -17.873071 -343.59237 0 1461400 -343.59241 -343.59241 -12.028309 -16.612847 -6.5491971 -12.922881 -343.59241 0 1461500 -343.59241 -343.59241 0.41530483 0.47508989 -0.19988613 0.97071075 -343.59241 0 1461600 -343.59241 -343.59241 0.32047527 0.48272808 0.67321445 -0.19451671 -343.59241 0 1461700 -343.59241 -343.59241 -0.23421139 -0.23525051 -0.20967278 -0.25771087 -343.59241 0 1461800 -343.59241 -343.59241 -0.04246181 0.0098453265 0.0094344441 -0.1466652 -343.59241 0 1461900 -343.59241 -343.59241 -0.14064162 -0.21200308 -0.1897403 -0.020181476 -343.59241 0 1462000 -343.59241 -343.59241 0.019904602 0.10486149 -0.053227099 0.0080794132 -343.59241 0 1462100 -343.59241 -343.59241 0.031491093 0.027892405 0.022432135 0.044148739 -343.59241 0 1462200 -343.59241 -343.59241 0.01157309 0.012528858 0.015011801 0.0071786125 -343.59241 0 1462222 -343.59241 -343.59241 0.013793289 0.0099813955 0.012106416 0.019292055 -343.59241 0 Loop time of 0.442591 on 1 procs for 976 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.590049126 -343.5924083 -343.5924083 Force two-norm initial, final = 0.857299 3.59989e-05 Force max component initial, final = 0.623464 2.38846e-05 Final line search alpha, max atom move = 1 2.38846e-05 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34662 | 0.34662 | 0.34662 | 0.0 | 78.32 Neigh | 0.020053 | 0.020053 | 0.020053 | 0.0 | 4.53 Comm | 0.018338 | 0.018338 | 0.018338 | 0.0 | 4.14 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.04 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.20 Other | | 0.0565 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1462222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462222 -343.49474 -343.49474 24.937534 -419.33006 -112.22697 606.36964 -343.49474 0 1462300 -343.49773 -343.49773 -4.2249926 1.3793819 1.6665719 -15.720932 -343.49773 0 1462400 -343.49777 -343.49777 0.47251549 3.1058397 1.8265615 -3.5148548 -343.49777 0 1462500 -343.49777 -343.49777 0.0071283699 0.041118135 0.080322769 -0.10005579 -343.49777 0 1462600 -343.49777 -343.49777 0.046084246 0.074150246 -0.089762979 0.15386547 -343.49777 0 1462700 -343.49777 -343.49777 0.031068214 0.048774727 0.044055727 0.00037418922 -343.49777 0 1462800 -343.49777 -343.49777 0.012884662 0.010541588 -0.026376309 0.054488707 -343.49777 0 1462900 -343.49777 -343.49777 0.012859436 0.0090682061 0.020954237 0.0085558665 -343.49777 0 1463000 -343.49777 -343.49777 -2.2287387e-05 -1.9218704e-05 -2.1571543e-05 -2.6071915e-05 -343.49777 0 1463100 -343.49777 -343.49777 -4.9558928e-08 -9.6387639e-08 -9.5368732e-08 4.3079587e-08 -343.49777 0 1463178 -343.49777 -343.49777 5.3889829e-09 8.3933389e-09 4.6354399e-09 3.13817e-09 -343.49777 0 Loop time of 0.45191 on 1 procs for 956 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.494739113 -343.497768193 -343.497768193 Force two-norm initial, final = 0.947716 1.54746e-11 Force max component initial, final = 0.750995 1.04e-11 Final line search alpha, max atom move = 1 1.04e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34467 | 0.34467 | 0.34467 | 0.0 | 76.27 Neigh | 0.030841 | 0.030841 | 0.030841 | 0.0 | 6.82 Comm | 0.019701 | 0.019701 | 0.019701 | 0.0 | 4.36 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.05 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.20 Other | | 0.05558 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1463178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463178 -343.39235 -343.39235 -11.44793 -471.99491 -151.73782 589.38894 -343.39235 0 1463200 -343.39493 -343.39493 -32.808563 -50.162778 -30.161441 -18.10147 -343.39493 0 1463300 -343.39512 -343.39512 2.1646901 1.0703948 3.5779821 1.8456935 -343.39512 0 1463400 -343.39513 -343.39513 1.0512316 1.2117001 1.46038 0.48161462 -343.39513 0 1463500 -343.39514 -343.39514 0.67215081 0.48709866 1.5924004 -0.063046691 -343.39514 0 1463600 -343.39514 -343.39514 0.014085417 0.015442061 0.02624301 0.00057118077 -343.39514 0 1463700 -343.39514 -343.39514 0.00011174889 -0.0012368745 0.0028829911 -0.0013108699 -343.39514 0 1463800 -343.39514 -343.39514 -1.3956229e-06 -2.0770615e-06 7.2795667e-06 -9.3893739e-06 -343.39514 0 1463874 -343.39514 -343.39514 6.3216127e-08 1.7836747e-07 -2.4735347e-07 2.5863438e-07 -343.39514 0 Loop time of 0.329956 on 1 procs for 696 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 = -343.39235454 -343.395136975 -343.395136975 Force two-norm initial, final = 0.974924 5.07466e-10 Force max component initial, final = 0.729975 3.20196e-10 Final line search alpha, max atom move = 1 3.20196e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25066 | 0.25066 | 0.25066 | 0.0 | 75.97 Neigh | 0.02705 | 0.02705 | 0.02705 | 0.0 | 8.20 Comm | 0.01343 | 0.01343 | 0.01343 | 0.0 | 4.07 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.05 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.19 Other | | 0.03804 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1463874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463874 -343.29426 -343.29426 -11.550097 -452.60472 -154.97149 572.92592 -343.29426 0 1463900 -343.29656 -343.29656 -59.052344 -49.164271 -80.808099 -47.184661 -343.29656 0 1464000 -343.29675 -343.29675 -1.0690434 0.44477252 -1.666288 -1.9856148 -343.29675 0 1464100 -343.29675 -343.29675 -0.017296768 -0.21849607 -0.10425873 0.27086449 -343.29675 0 1464200 -343.29675 -343.29675 -0.46792817 -0.31712111 -0.57901413 -0.50764927 -343.29675 0 1464270 -343.29675 -343.29675 0.02354974 -0.051357527 0.11116272 0.010844026 -343.29675 0 Loop time of 0.205805 on 1 procs for 396 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.294260853 -343.296754891 -343.296754891 Force two-norm initial, final = 0.944005 0.000154535 Force max component initial, final = 0.709588 0.000137679 Final line search alpha, max atom move = 1 0.000137679 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15218 | 0.15218 | 0.15218 | 0.0 | 73.94 Neigh | 0.021646 | 0.021646 | 0.021646 | 0.0 | 10.52 Comm | 0.0086842 | 0.0086842 | 0.0086842 | 0.0 | 4.22 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.17 Other | | 0.02289 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1464270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464270 -343.20622 -343.20622 24.705433 -371.91859 -115.25595 561.29084 -343.20622 0 1464300 -343.20837 -343.20837 47.040127 60.287338 25.057104 55.775938 -343.20837 0 1464400 -343.20851 -343.20851 -10.12404 -23.235221 7.6163655 -14.753264 -343.20851 0 1464500 -343.20853 -343.20853 -0.039412732 -0.038105752 -0.062713016 -0.017419428 -343.20853 0 1464600 -343.20853 -343.20853 0.024955039 0.012024738 0.045875653 0.016964726 -343.20853 0 1464700 -343.20853 -343.20853 0.0052100456 0.0035837185 0.022881676 -0.010835258 -343.20853 0 1464800 -343.20853 -343.20853 -1.5671409e-06 -7.8217122e-05 4.9616883e-05 2.3898816e-05 -343.20853 0 1464863 -343.20853 -343.20853 6.7544268e-07 8.6516255e-07 1.8922068e-07 9.7194482e-07 -343.20853 0 Loop time of 0.291718 on 1 procs for 593 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 = -343.206223238 -343.208526225 -343.208526225 Force two-norm initial, final = 0.866326 1.7466e-09 Force max component initial, final = 0.695187 1.20345e-09 Final line search alpha, max atom move = 1 1.20345e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22088 | 0.22088 | 0.22088 | 0.0 | 75.72 Neigh | 0.025756 | 0.025756 | 0.025756 | 0.0 | 8.83 Comm | 0.011721 | 0.011721 | 0.011721 | 0.0 | 4.02 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.05 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.17 Other | | 0.03273 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1464863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464863 -343.13134 -343.13134 59.308689 -278.30482 -71.182686 527.41357 -343.13134 0 1464900 -343.13327 -343.13327 6.7532595 20.021435 31.650051 -31.411707 -343.13327 0 1465000 -343.13334 -343.13334 -2.6706316 -9.2356957 -4.6095869 5.8333877 -343.13334 0 1465100 -343.13334 -343.13334 -2.4348402 -2.3252837 -3.367632 -1.611605 -343.13334 0 1465200 -343.13335 -343.13335 0.020515473 0.028024908 0.018298592 0.015222918 -343.13335 0 1465300 -343.13335 -343.13335 -0.016468172 -0.018779599 -0.018083543 -0.012541375 -343.13335 0 1465400 -343.13335 -343.13335 -0.02138157 -0.032849244 -0.019925374 -0.011370092 -343.13335 0 1465406 -343.13335 -343.13335 -0.00036836287 -0.0020080128 0.011141812 -0.010238888 -343.13335 0 Loop time of 0.271498 on 1 procs for 543 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.131342385 -343.133346434 -343.133346434 Force two-norm initial, final = 0.764042 2.08289e-05 Force max component initial, final = 0.653263 1.38013e-05 Final line search alpha, max atom move = 1 1.38013e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20319 | 0.20319 | 0.20319 | 0.0 | 74.84 Neigh | 0.026287 | 0.026287 | 0.026287 | 0.0 | 9.68 Comm | 0.01115 | 0.01115 | 0.01115 | 0.0 | 4.11 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.05 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.17 Other | | 0.03025 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1465406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465406 -343.07265 -343.07265 74.054205 -192.29623 -44.208243 458.66709 -343.07265 0 1465500 -343.07414 -343.07414 -2.9999788 -13.084393 -9.3619693 13.446426 -343.07414 0 1465600 -343.07417 -343.07417 -9.2673983 -12.028813 -5.3739241 -10.399458 -343.07417 0 1465700 -343.07417 -343.07417 -3.1640395 -2.2130371 -3.4002715 -3.87881 -343.07417 0 1465800 -343.07417 -343.07417 -0.013220849 -0.013968836 -0.010033152 -0.015660558 -343.07417 0 1465900 -343.07417 -343.07417 -0.0013586753 -0.0086507477 0.002983686 0.0015910358 -343.07417 0 1466000 -343.07417 -343.07417 -0.00011576871 -0.00034022496 -4.6369333e-06 -2.4442407e-06 -343.07417 0 1466100 -343.07417 -343.07417 -6.38574e-06 -1.4617254e-05 -2.3598478e-06 -2.1801178e-06 -343.07417 0 1466200 -343.07417 -343.07417 -9.8245233e-08 -1.3105651e-07 -1.996322e-08 -1.4371596e-07 -343.07417 0 1466259 -343.07417 -343.07417 -9.6132151e-09 -2.9411992e-08 2.1626904e-08 -2.1054557e-08 -343.07417 0 Loop time of 0.417648 on 1 procs for 853 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 = -343.072653593 -343.074169877 -343.074169877 Force two-norm initial, final = 0.636754 5.34741e-11 Force max component initial, final = 0.568164 3.64429e-11 Final line search alpha, max atom move = 1 3.64429e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32564 | 0.32564 | 0.32564 | 0.0 | 77.97 Neigh | 0.024929 | 0.024929 | 0.024929 | 0.0 | 5.97 Comm | 0.017301 | 0.017301 | 0.017301 | 0.0 | 4.14 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.04 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.20 Other | | 0.04879 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1466259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466259 -343.03184 -343.03184 62.29361 -123.316 -34.318895 344.51573 -343.03184 0 1466300 -343.03268 -343.03268 -3.1099268 -10.309069 13.038016 -12.058728 -343.03268 0 1466400 -343.03273 -343.03273 1.2862213 1.4848874 2.2560204 0.11775618 -343.03273 0 1466500 -343.03274 -343.03274 0.78227622 0.64657086 0.75985166 0.94040613 -343.03274 0 1466600 -343.03274 -343.03274 -0.026691977 -0.014519839 -0.038263634 -0.027292458 -343.03274 0 1466700 -343.03274 -343.03274 -8.6790902e-05 -0.00017085253 -7.8929768e-05 -1.0590407e-05 -343.03274 0 1466800 -343.03274 -343.03274 -9.9323957e-06 -1.5685468e-05 -3.60854e-06 -1.0503179e-05 -343.03274 0 1466900 -343.03274 -343.03274 -2.0461585e-07 1.4155511e-07 7.0561452e-08 -8.259641e-07 -343.03274 0 1466986 -343.03274 -343.03274 -5.0510692e-09 -6.0865008e-08 3.338159e-08 1.233021e-08 -343.03274 0 Loop time of 0.341737 on 1 procs for 727 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.03184397 -343.032735084 -343.032735084 Force two-norm initial, final = 0.469762 8.77677e-11 Force max component initial, final = 0.426806 7.54167e-11 Final line search alpha, max atom move = 1 7.54167e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26562 | 0.26562 | 0.26562 | 0.0 | 77.73 Neigh | 0.020251 | 0.020251 | 0.020251 | 0.0 | 5.93 Comm | 0.01374 | 0.01374 | 0.01374 | 0.0 | 4.02 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.18 Other | | 0.0414 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1466986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466986 -343.00851 -343.00851 32.478492 -74.748443 -25.840452 198.02437 -343.00851 0 1467000 -343.00879 -343.00879 -32.565077 -11.493866 26.999254 -113.20062 -343.00879 0 1467100 -343.00884 -343.00884 -5.5244319 -2.6379862 -8.4721739 -5.4631355 -343.00884 0 1467200 -343.00884 -343.00884 0.061526507 -0.49850281 0.17229536 0.51078697 -343.00884 0 1467300 -343.00884 -343.00884 -0.1110947 0.27345853 -1.2185441 0.61180144 -343.00884 0 1467400 -343.00884 -343.00884 -0.01749719 -0.0088025275 -0.017356754 -0.026332288 -343.00884 0 1467500 -343.00884 -343.00884 -2.6879031e-05 -0.00086893171 -0.00053770399 0.0013259986 -343.00884 0 1467600 -343.00884 -343.00884 1.2458831e-06 3.3789211e-06 4.9974734e-06 -4.6387453e-06 -343.00884 0 1467700 -343.00884 -343.00884 -4.2966407e-09 2.4809186e-07 -1.974279e-07 -6.3553879e-08 -343.00884 0 1467800 -343.00884 -343.00884 6.6047883e-09 8.481624e-09 5.8319543e-09 5.5007866e-09 -343.00884 0 1467824 -343.00884 -343.00884 1.8996125e-09 1.999721e-09 1.0672142e-09 2.6319023e-09 -343.00884 0 Loop time of 0.376819 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 = -343.008514356 -343.00884262 -343.00884262 Force two-norm initial, final = 0.273312 8.35905e-12 Force max component initial, final = 0.245345 3.26065e-12 Final line search alpha, max atom move = 1 3.26065e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30329 | 0.30329 | 0.30329 | 0.0 | 80.49 Neigh | 0.010704 | 0.010704 | 0.010704 | 0.0 | 2.84 Comm | 0.014614 | 0.014614 | 0.014614 | 0.0 | 3.88 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.06 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.19 Other | | 0.04725 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1467824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467824 -343.00157 -343.00157 7.2301652 -25.218657 -9.8860095 56.795162 -343.00157 0 1467900 -343.00163 -343.00163 -0.014602869 0.11734587 1.1032806 -1.2644351 -343.00163 0 1468000 -343.00163 -343.00163 0.26170901 1.8985474 -3.0611558 1.9477353 -343.00163 0 1468100 -343.00163 -343.00163 -0.0062368242 -0.0019952562 -0.0011305254 -0.015584691 -343.00163 0 1468200 -343.00163 -343.00163 -4.9322237e-05 -1.1251368e-05 -4.467543e-05 -9.2039913e-05 -343.00163 0 1468300 -343.00163 -343.00163 3.3504833e-08 7.6691305e-08 8.8468368e-08 -6.4645174e-08 -343.00163 0 1468400 -343.00163 -343.00163 3.8862936e-08 4.8496997e-08 3.4590036e-08 3.3501777e-08 -343.00163 0 1468500 -343.00163 -343.00163 -1.0165364e-09 -3.3292062e-09 -1.8282282e-09 2.1078252e-09 -343.00163 0 1468577 -343.00163 -343.00163 -1.4283815e-10 -2.6792228e-10 -4.6885114e-11 -1.1370704e-10 -343.00163 0 Loop time of 0.377941 on 1 procs for 753 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.001571407 -343.00163054 -343.00163054 Force two-norm initial, final = 0.0833973 1.10359e-12 Force max component initial, final = 0.0703705 3.31972e-13 Final line search alpha, max atom move = 1 3.31972e-13 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28826 | 0.28826 | 0.28826 | 0.0 | 76.27 Neigh | 0.0053544 | 0.0053544 | 0.0053544 | 0.0 | 1.42 Comm | 0.013523 | 0.013523 | 0.013523 | 0.0 | 3.58 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.04 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.20 Other | | 0.06989 | | | 18.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1468577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468577 -343.01078 -343.01078 -8.8931244 31.849732 12.640276 -71.169382 -343.01078 0 1468600 -343.01085 -343.01085 0.57966491 -0.54411284 -0.47334832 2.7564559 -343.01085 0 1468700 -343.01085 -343.01085 3.9451736 7.6912351 3.5231225 0.62116328 -343.01085 0 1468800 -343.01086 -343.01086 0.064550529 -0.15469189 0.15548142 0.19286205 -343.01086 0 1468900 -343.01086 -343.01086 0.051782275 -0.077501794 0.16826257 0.064586055 -343.01086 0 1469000 -343.01086 -343.01086 0.076755996 0.12665366 0.39482082 -0.29120649 -343.01086 0 1469100 -343.01086 -343.01086 3.4438509e-05 0.00069824111 0.00041816972 -0.0010130953 -343.01086 0 1469200 -343.01086 -343.01086 -7.9639807e-06 -0.0004644197 -0.00020013423 0.00064066199 -343.01086 0 1469300 -343.01086 -343.01086 -8.4809574e-07 1.0580152e-05 1.3749425e-05 -2.6873864e-05 -343.01086 0 1469347 -343.01086 -343.01086 -5.6234471e-08 -2.9239671e-08 -8.7692305e-08 -5.1771436e-08 -343.01086 0 Loop time of 0.33946 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 = -343.01078214 -343.01085542 -343.01085542 Force two-norm initial, final = 0.103085 1.71265e-10 Force max component initial, final = 0.0881815 1.08652e-10 Final line search alpha, max atom move = 1 1.08652e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27517 | 0.27517 | 0.27517 | 0.0 | 81.06 Neigh | 0.00757 | 0.00757 | 0.00757 | 0.0 | 2.23 Comm | 0.013036 | 0.013036 | 0.013036 | 0.0 | 3.84 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.05 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.19 Other | | 0.04288 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1469347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469347 -343.03647 -343.03647 -32.576468 80.373223 28.920744 -207.02337 -343.03647 0 1469400 -343.03683 -343.03683 4.7334207 2.3307222 5.3303818 6.5391581 -343.03683 0 1469500 -343.03684 -343.03684 2.0710813 5.3302874 0.42561278 0.45734361 -343.03684 0 1469600 -343.03684 -343.03684 -0.20849975 -0.77955036 0.31383139 -0.15978027 -343.03684 0 1469700 -343.03684 -343.03684 0.12059483 -0.31522554 0.3970274 0.27998261 -343.03684 0 1469800 -343.03684 -343.03684 0.068398323 -0.084733205 0.1045202 0.18540797 -343.03684 0 1469900 -343.03684 -343.03684 0.02078013 0.038629575 -0.046103159 0.069813975 -343.03684 0 1470000 -343.03684 -343.03684 0.0060724394 0.0056537369 0.010798518 0.0017650637 -343.03684 0 1470100 -343.03684 -343.03684 0.00083964846 0.005387903 -0.00011805994 -0.0027508977 -343.03684 0 1470138 -343.03684 -343.03684 -7.8241799e-06 -8.2476163e-06 -1.7847531e-06 -1.344017e-05 -343.03684 0 Loop time of 0.352421 on 1 procs for 791 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.036470078 -343.036840045 -343.036840045 Force two-norm initial, final = 0.286644 8.90345e-08 Force max component initial, final = 0.256506 2.25399e-08 Final line search alpha, max atom move = 1 2.25399e-08 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28274 | 0.28274 | 0.28274 | 0.0 | 80.23 Neigh | 0.012932 | 0.012932 | 0.012932 | 0.0 | 3.67 Comm | 0.013705 | 0.013705 | 0.013705 | 0.0 | 3.89 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.04 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.19 Other | | 0.04224 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1470138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470138 -343.07954 -343.07954 -58.779386 127.34691 38.616523 -342.30159 -343.07954 0 1470200 -343.08045 -343.08045 0.75636062 0.1186207 -1.296595 3.4470561 -343.08045 0 1470300 -343.08047 -343.08047 -0.79081578 -1.1238911 -0.072207642 -1.1763486 -343.08047 0 1470400 -343.08047 -343.08047 -0.093543793 -0.19302902 -0.19292438 0.10532203 -343.08047 0 1470500 -343.08047 -343.08047 -0.060680428 -0.093238406 -0.072626785 -0.016176093 -343.08047 0 1470600 -343.08047 -343.08047 -0.014859923 0.0012091226 -0.0013766845 -0.044412206 -343.08047 0 1470690 -343.08047 -343.08047 0.028816576 0.0080598817 0.023228609 0.055161237 -343.08047 0 Loop time of 0.255585 on 1 procs for 552 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.079540329 -343.080472227 -343.080472227 Force two-norm initial, final = 0.469007 7.98214e-05 Force max component initial, final = 0.424096 6.83489e-05 Final line search alpha, max atom move = 1 6.83489e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19686 | 0.19686 | 0.19686 | 0.0 | 77.02 Neigh | 0.018071 | 0.018071 | 0.018071 | 0.0 | 7.07 Comm | 0.010231 | 0.010231 | 0.010231 | 0.0 | 4.00 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.04 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.18 Other | | 0.02986 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470690 -343.14024 -343.14024 -66.013546 194.02882 50.250759 -442.32022 -343.14024 0 1470700 -343.14137 -343.14137 24.844043 16.926071 3.9325115 53.673547 -343.14137 0 1470800 -343.14174 -343.14174 1.6641524 0.83693697 0.76553991 3.3899804 -343.14174 0 1470900 -343.14176 -343.14176 2.93274 -0.21815183 0.81097501 8.2053969 -343.14176 0 1471000 -343.14176 -343.14176 -0.43931611 -0.36194307 -0.48640243 -0.46960284 -343.14176 0 1471100 -343.14176 -343.14176 -0.0096330834 0.043444464 0.0033455788 -0.075689293 -343.14176 0 1471200 -343.14176 -343.14176 -1.8823582e-05 -0.00062985905 -0.00098205023 0.0015554385 -343.14176 0 1471300 -343.14176 -343.14176 4.6414616e-08 -1.641967e-05 -1.1649833e-05 2.8208747e-05 -343.14176 0 1471400 -343.14176 -343.14176 -6.3944072e-09 2.9823134e-09 -1.308958e-08 -9.0759549e-09 -343.14176 0 1471500 -343.14176 -343.14176 3.660601e-09 4.6935985e-09 2.8373142e-09 3.4508902e-09 -343.14176 0 1471529 -343.14176 -343.14176 7.6082486e-09 7.1867849e-10 -4.5455509e-09 2.6651618e-08 -343.14176 0 Loop time of 0.362305 on 1 procs for 839 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 = -343.140236854 -343.141759006 -343.141759006 Force two-norm initial, final = 0.618787 3.35991e-11 Force max component initial, final = 0.547965 3.3022e-11 Final line search alpha, max atom move = 1 3.3022e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28192 | 0.28192 | 0.28192 | 0.0 | 77.81 Neigh | 0.023542 | 0.023542 | 0.023542 | 0.0 | 6.50 Comm | 0.014698 | 0.014698 | 0.014698 | 0.0 | 4.06 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.05 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.18 Other | | 0.04132 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471529 -343.21677 -343.21677 -46.40996 278.92189 78.062903 -496.21467 -343.21677 0 1471600 -343.21866 -343.21866 2.2201389 3.1724244 6.0371293 -2.5491369 -343.21866 0 1471700 -343.21871 -343.21871 -15.610414 -16.255811 -24.725475 -5.8499556 -343.21871 0 1471800 -343.21872 -343.21872 0.0042238316 -0.69636583 0.18187794 0.52715938 -343.21872 0 1471900 -343.21872 -343.21872 0.044090528 0.093795372 0.00090161281 0.0375746 -343.21872 0 1472000 -343.21872 -343.21872 0.00056721819 0.00062115966 0.00065806114 0.00042243377 -343.21872 0 Loop time of 0.22234 on 1 procs for 471 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 = -343.21676849 -343.218716307 -343.218716307 Force two-norm initial, final = 0.730062 1.4107e-06 Force max component initial, final = 0.614668 8.15098e-07 Final line search alpha, max atom move = 1 8.15098e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16792 | 0.16792 | 0.16792 | 0.0 | 75.52 Neigh | 0.018524 | 0.018524 | 0.018524 | 0.0 | 8.33 Comm | 0.0094812 | 0.0094812 | 0.0094812 | 0.0 | 4.26 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.19 Other | | 0.02592 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1472000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472000 -343.30622 -343.30622 -3.4122455 378.30937 123.2769 -511.82301 -343.30622 0 1472100 -343.30835 -343.30835 -2.159837 13.430165 4.3015273 -24.211203 -343.30835 0 1472200 -343.30838 -343.30838 -9.6712932 -15.351029 -6.7038808 -6.9589699 -343.30838 0 1472300 -343.30838 -343.30838 -0.42264571 0.42395818 -1.1585873 -0.53330804 -343.30838 0 1472400 -343.30838 -343.30838 -0.077898379 -0.039901958 -0.098991429 -0.09480175 -343.30838 0 1472500 -343.30838 -343.30838 -8.52319e-05 -5.8650598e-05 -0.00013690721 -6.0137895e-05 -343.30838 0 1472600 -343.30838 -343.30838 -3.8995809e-07 -8.885365e-07 -4.8110249e-07 1.9976473e-07 -343.30838 0 1472700 -343.30838 -343.30838 -5.0049113e-08 -2.4343276e-07 3.7317322e-07 -2.798878e-07 -343.30838 0 1472738 -343.30838 -343.30838 -2.380379e-08 -2.5138407e-07 -6.530697e-08 2.4527967e-07 -343.30838 0 Loop time of 0.421218 on 1 procs for 738 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.306224646 -343.308380945 -343.308380945 Force two-norm initial, final = 0.820407 4.48232e-10 Force max component initial, final = 0.633946 3.1125e-10 Final line search alpha, max atom move = 1 3.1125e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32815 | 0.32815 | 0.32815 | 0.0 | 77.91 Neigh | 0.016681 | 0.016681 | 0.016681 | 0.0 | 3.96 Comm | 0.027564 | 0.027564 | 0.027564 | 0.0 | 6.54 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.19 Other | | 0.04786 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1472738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472738 -343.40541 -343.40541 23.386708 438.62283 153.50415 -521.96685 -343.40541 0 1472800 -343.40765 -343.40765 25.163482 26.533047 54.01863 -5.0612308 -343.40765 0 1472900 -343.40772 -343.40772 -9.0656997 -8.6881466 -7.8085057 -10.700447 -343.40772 0 1473000 -343.40773 -343.40773 0.24881501 -0.099724321 0.10925955 0.7369098 -343.40773 0 1473100 -343.40773 -343.40773 -0.24393025 -0.25048086 -0.31255658 -0.1687533 -343.40773 0 1473200 -343.40773 -343.40773 4.6578782e-06 -8.4517978e-05 3.2935225e-06 9.519809e-05 -343.40773 0 1473300 -343.40773 -343.40773 4.3704827e-06 9.3122875e-06 2.4874691e-06 1.3116917e-06 -343.40773 0 1473400 -343.40773 -343.40773 4.7494631e-08 3.4226233e-08 3.006367e-08 7.8193989e-08 -343.40773 0 1473437 -343.40773 -343.40773 -6.1073209e-10 -9.7350837e-11 4.726935e-10 -2.2075389e-09 -343.40773 0 Loop time of 0.366222 on 1 procs for 699 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.405405961 -343.407729187 -343.407729187 Force two-norm initial, final = 0.882641 6.32746e-12 Force max component initial, final = 0.646481 2.73517e-12 Final line search alpha, max atom move = 1 2.73517e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28567 | 0.28567 | 0.28567 | 0.0 | 78.01 Neigh | 0.028646 | 0.028646 | 0.028646 | 0.0 | 7.82 Comm | 0.013659 | 0.013659 | 0.013659 | 0.0 | 3.73 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.04 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.17 Other | | 0.03749 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 118 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473437 -343.50748 -343.50748 1.819389 422.32296 137.87687 -554.74167 -343.50748 0 1473500 -343.51007 -343.51007 -0.2897361 -3.1164188 0.94316675 1.3040437 -343.51007 0 1473600 -343.51013 -343.51013 -0.692679 1.0221675 1.0483438 -4.1485482 -343.51013 0 1473700 -343.51013 -343.51013 0.12432148 0.0067362652 0.40393223 -0.037704042 -343.51013 0 1473800 -343.51013 -343.51013 -0.29490604 0.62480866 -0.4552501 -1.0542767 -343.51013 0 1473900 -343.51013 -343.51013 -0.20660733 -0.014461549 -0.051113675 -0.55424675 -343.51013 0 1474000 -343.51013 -343.51013 -0.32279781 -0.43371423 -0.53682582 0.0021466079 -343.51013 0 1474100 -343.51013 -343.51013 -0.074107931 -0.15433344 0.06543156 -0.13342191 -343.51013 0 1474200 -343.51013 -343.51013 -0.0015905075 -0.0031521069 -0.0036056633 0.0019862477 -343.51013 0 1474300 -343.51013 -343.51013 -0.00024656096 -0.00026399797 -0.00025873294 -0.00021695198 -343.51013 0 1474400 -343.51013 -343.51013 -2.9779534e-07 -7.855815e-07 -1.5679384e-06 1.4601339e-06 -343.51013 0 1474500 -343.51013 -343.51013 -1.1578313e-08 9.8901161e-09 7.9924223e-09 -5.2617477e-08 -343.51013 0 1474597 -343.51013 -343.51013 -7.3247606e-10 2.4155728e-11 -1.3072662e-09 -9.1431769e-10 -343.51013 0 Loop time of 0.497944 on 1 procs for 1160 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 = -343.50748186 -343.51012985 -343.51012985 Force two-norm initial, final = 0.899565 2.23991e-12 Force max component initial, final = 0.687068 1.61914e-12 Final line search alpha, max atom move = 1 1.61914e-12 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39023 | 0.39023 | 0.39023 | 0.0 | 78.37 Neigh | 0.022543 | 0.022543 | 0.022543 | 0.0 | 4.53 Comm | 0.020758 | 0.020758 | 0.020758 | 0.0 | 4.17 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.04 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.19 Other | | 0.06326 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1474597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474597 -343.59994 -343.59994 -32.091606 373.56384 100.864 -570.70265 -343.59994 0 1474600 -343.60039 -343.60039 -89.498863 -372.4845 62.674721 41.31319 -343.60039 0 1474700 -343.60275 -343.60275 6.2301688 5.9927499 10.418086 2.2796709 -343.60275 0 1474800 -343.60278 -343.60278 -0.19207505 0.70231297 0.17239599 -1.4509341 -343.60278 0 1474900 -343.60278 -343.60278 -1.3017352 -1.4081328 -1.6678503 -0.82922261 -343.60278 0 1475000 -343.60278 -343.60278 -0.0081727522 -0.079076744 0.070040619 -0.015482132 -343.60278 0 1475100 -343.60278 -343.60278 0.0094091111 -0.039257721 0.031071639 0.036413416 -343.60278 0 1475200 -343.60278 -343.60278 0.056949408 0.067308815 0.05481303 0.048726377 -343.60278 0 1475300 -343.60278 -343.60278 -0.027368829 -0.014481251 -0.038621192 -0.029004045 -343.60278 0 1475315 -343.60278 -343.60278 0.0021897786 0.0016135008 0.0020271324 0.0029287025 -343.60278 0 Loop time of 0.37746 on 1 procs for 718 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.599941256 -343.602781295 -343.602781295 Force two-norm initial, final = 0.875247 8.94508e-06 Force max component initial, final = 0.706835 3.62873e-06 Final line search alpha, max atom move = 1 3.62873e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28398 | 0.28398 | 0.28398 | 0.0 | 75.24 Neigh | 0.032712 | 0.032712 | 0.032712 | 0.0 | 8.67 Comm | 0.015383 | 0.015383 | 0.015383 | 0.0 | 4.08 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.05 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.18 Other | | 0.04451 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475315 -343.66978 -343.66978 20.153236 426.21298 113.13142 -478.8847 -343.66978 0 1475400 -343.67196 -343.67196 25.313001 17.503314 27.496395 30.939293 -343.67196 0 1475500 -343.67199 -343.67199 -0.82889878 -0.98649996 -0.77737375 -0.72282264 -343.67199 0 1475600 -343.67199 -343.67199 1.3982261 1.5911019 0.97728059 1.6262959 -343.67199 0 1475700 -343.67199 -343.67199 0.066421177 0.12331258 0.0239911 0.051959855 -343.67199 0 1475800 -343.67199 -343.67199 0.00017573429 0.00011952367 0.00025197218 0.00015570701 -343.67199 0 1475860 -343.67199 -343.67199 2.518605e-05 -0.00025343476 0.00029237563 3.6617287e-05 -343.67199 0 Loop time of 0.445174 on 1 procs for 545 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.669782698 -343.671987678 -343.671987678 Force two-norm initial, final = 0.822662 5.2352e-07 Force max component initial, final = 0.593108 3.62146e-07 Final line search alpha, max atom move = 1 3.62146e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30247 | 0.30247 | 0.30247 | 0.0 | 67.94 Neigh | 0.045036 | 0.045036 | 0.045036 | 0.0 | 10.12 Comm | 0.041551 | 0.041551 | 0.041551 | 0.0 | 9.33 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.14 Other | | 0.05536 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1475860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475860 -343.71301 -343.71301 36.654879 338.23332 152.36004 -380.62872 -343.71301 0 1475900 -343.71445 -343.71445 -3.9601156 -2.7247424 -0.54037624 -8.6152281 -343.71445 0 1476000 -343.71452 -343.71452 -6.235249 -13.512852 4.0775467 -9.2704417 -343.71452 0 1476100 -343.71452 -343.71452 0.079413616 0.025912935 0.16196721 0.050360702 -343.71452 0 1476200 -343.71452 -343.71452 0.017080432 0.061496605 -0.013670235 0.0034149257 -343.71452 0 1476300 -343.71452 -343.71452 0.0087814924 0.0079828152 0.012755043 0.0056066187 -343.71452 0 1476400 -343.71452 -343.71452 -0.00036088103 -0.00048373806 -0.0004377988 -0.00016110622 -343.71452 0 1476500 -343.71452 -343.71452 9.2479117e-06 2.8188594e-05 -3.3724396e-05 3.3279537e-05 -343.71452 0 1476600 -343.71452 -343.71452 1.0152917e-06 2.2569456e-06 3.2901266e-06 -2.501197e-06 -343.71452 0 1476612 -343.71452 -343.71452 1.2194357e-08 1.3389685e-08 9.3656666e-08 -7.0463279e-08 -343.71452 0 Loop time of 0.391502 on 1 procs for 752 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 = -343.713005486 -343.714520336 -343.714520336 Force two-norm initial, final = 0.670228 5.98835e-10 Force max component initial, final = 0.471433 1.16227e-10 Final line search alpha, max atom move = 1 1.16227e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30545 | 0.30545 | 0.30545 | 0.0 | 78.02 Neigh | 0.022415 | 0.022415 | 0.022415 | 0.0 | 5.73 Comm | 0.015529 | 0.015529 | 0.015529 | 0.0 | 3.97 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.04 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.18 Other | | 0.04727 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1476612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476612 -343.74164 -343.74164 -54.960736 29.601802 163.09741 -357.58142 -343.74164 0 1476700 -343.74307 -343.74307 -4.6595805 -4.4529782 -5.852473 -3.6732902 -343.74307 0 1476800 -343.7431 -343.7431 -0.69298889 -0.67786711 -0.97210519 -0.42899437 -343.7431 0 1476900 -343.7431 -343.7431 0.21148144 0.56796979 -0.10356221 0.17003674 -343.7431 0 1477000 -343.7431 -343.7431 -0.000297832 0.0020625312 -0.016606281 0.013650254 -343.7431 0 1477100 -343.7431 -343.7431 1.7719217e-05 6.1963233e-05 0.0036131426 -0.0036219482 -343.7431 0 1477200 -343.7431 -343.7431 -0.00039472171 -0.00031770162 -0.0005040238 -0.00036243971 -343.7431 0 1477300 -343.7431 -343.7431 1.1095476e-07 6.5075312e-08 -6.954188e-08 3.3733086e-07 -343.7431 0 1477340 -343.7431 -343.7431 1.8231732e-08 -6.3017354e-07 4.3918818e-07 2.4568056e-07 -343.7431 0 Loop time of 0.406734 on 1 procs for 728 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.741640087 -343.743101167 -343.743101167 Force two-norm initial, final = 0.501925 1.16693e-09 Force max component initial, final = 0.442896 7.80426e-10 Final line search alpha, max atom move = 1 7.80426e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31455 | 0.31455 | 0.31455 | 0.0 | 77.33 Neigh | 0.023116 | 0.023116 | 0.023116 | 0.0 | 5.68 Comm | 0.015225 | 0.015225 | 0.015225 | 0.0 | 3.74 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.17 Other | | 0.05304 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1477340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477340 -343.76759 -343.76759 -110.30925 -246.69447 162.89499 -247.12827 -343.76759 0 1477400 -343.76847 -343.76847 11.096784 13.755043 10.627586 8.9077222 -343.76847 0 1477500 -343.76851 -343.76851 -8.6351992 -8.1591344 1.9178049 -19.664268 -343.76851 0 1477600 -343.76852 -343.76852 1.4516122 1.1775191 2.2659989 0.91131875 -343.76852 0 1477700 -343.76852 -343.76852 -0.0079212429 -0.077466613 -0.12702421 0.18072709 -343.76852 0 1477800 -343.76852 -343.76852 0.087040541 0.01873352 0.19566683 0.046721273 -343.76852 0 1477900 -343.76852 -343.76852 0.025102754 0.0014588378 0.017888603 0.055960822 -343.76852 0 1478000 -343.76852 -343.76852 0.011486933 0.011972737 -0.0061917505 0.028679814 -343.76852 0 1478100 -343.76852 -343.76852 -0.00052996851 -0.00038710156 -0.00063845233 -0.00056435164 -343.76852 0 1478200 -343.76852 -343.76852 3.6700751e-08 -4.8567839e-07 -1.4750163e-07 7.4328228e-07 -343.76852 0 1478300 -343.76852 -343.76852 2.5565291e-09 6.0190048e-09 4.3974405e-09 -2.7468579e-09 -343.76852 0 1478400 -343.76852 -343.76852 -5.9154531e-10 3.4998562e-09 1.3358737e-09 -6.6103658e-09 -343.76852 0 1478445 -343.76852 -343.76852 4.2058167e-10 2.3601888e-10 -2.516046e-09 3.5417721e-09 -343.76852 0 Loop time of 0.605968 on 1 procs for 1105 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.767592079 -343.768521285 -343.768521285 Force two-norm initial, final = 0.485181 6.57329e-12 Force max component initial, final = 0.30606 4.38637e-12 Final line search alpha, max atom move = 1 4.38637e-12 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49083 | 0.49083 | 0.49083 | 0.0 | 81.00 Neigh | 0.02361 | 0.02361 | 0.02361 | 0.0 | 3.90 Comm | 0.021847 | 0.021847 | 0.021847 | 0.0 | 3.61 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.04 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.18 Other | | 0.06835 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1478445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478445 -343.78299 -343.78299 -81.301013 -425.57675 189.37037 -7.6966561 -343.78299 0 1478500 -343.7834 -343.7834 -11.824711 -19.419866 -1.2213222 -14.832944 -343.7834 0 1478600 -343.78341 -343.78341 -0.40936952 -0.2274591 -1.3713456 0.37069618 -343.78341 0 1478700 -343.78342 -343.78342 -0.091588718 -0.063231783 -0.089231147 -0.12230322 -343.78342 0 1478800 -343.78342 -343.78342 -0.020965729 -0.019515276 -0.024711622 -0.018670289 -343.78342 0 1478900 -343.78342 -343.78342 -0.0010331339 -6.1878474e-05 -0.00089226787 -0.0021452554 -343.78342 0 1479000 -343.78342 -343.78342 -0.00062017189 -0.00094688583 -4.0347719e-05 -0.00087328211 -343.78342 0 1479100 -343.78342 -343.78342 -3.9799516e-07 -1.2549041e-06 -2.886675e-06 2.9475936e-06 -343.78342 0 1479200 -343.78342 -343.78342 -2.1233902e-07 -1.4997883e-07 -3.1423678e-07 -1.7280143e-07 -343.78342 0 1479290 -343.78342 -343.78342 -1.2140944e-10 6.8735981e-10 3.3895154e-10 -1.3905397e-09 -343.78342 0 Loop time of 0.447552 on 1 procs for 845 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.782985026 -343.78341562 -343.78341562 Force two-norm initial, final = 0.57967 3.49022e-12 Force max component initial, final = 0.526989 1.72169e-12 Final line search alpha, max atom move = 1 1.72169e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35324 | 0.35324 | 0.35324 | 0.0 | 78.93 Neigh | 0.019506 | 0.019506 | 0.019506 | 0.0 | 4.36 Comm | 0.01734 | 0.01734 | 0.01734 | 0.0 | 3.87 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.04 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.19 Other | | 0.05646 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 1479290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479290 -343.77445 -343.77445 20.771521 -439.69009 240.16554 261.83911 -343.77445 0 1479300 -343.77543 -343.77543 12.879285 16.12309 2.553832 19.960932 -343.77543 0 1479400 -343.77563 -343.77563 10.900612 2.5221718 18.450937 11.728729 -343.77563 0 1479500 -343.77564 -343.77564 -0.24495405 0.88573872 -0.64568135 -0.97491952 -343.77564 0 1479600 -343.77564 -343.77564 -0.31845588 -0.39081506 -0.38962833 -0.17492425 -343.77564 0 1479700 -343.77564 -343.77564 -0.56782289 -2.5087745 -0.53025283 1.3355587 -343.77564 0 1479800 -343.77564 -343.77564 -0.031615209 0.079206344 -0.0091868299 -0.16486514 -343.77564 0 1479900 -343.77564 -343.77564 -0.0080862651 -0.22275073 0.055991295 0.14250064 -343.77564 0 1480000 -343.77564 -343.77564 -0.0031522051 -0.0017127351 0.0023136835 -0.010057564 -343.77564 0 1480100 -343.77564 -343.77564 0.0019249097 -0.0031827334 0.0083023934 0.00065506915 -343.77564 0 1480129 -343.77564 -343.77564 -0.00044578147 -0.00034963303 -0.00012670719 -0.00086100419 -343.77564 0 Loop time of 0.410596 on 1 procs for 839 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 = -343.774453862 -343.775640318 -343.775640318 Force two-norm initial, final = 0.709466 1.5901e-06 Force max component initial, final = 0.544427 1.06593e-06 Final line search alpha, max atom move = 1 1.06593e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3237 | 0.3237 | 0.3237 | 0.0 | 78.84 Neigh | 0.014325 | 0.014325 | 0.014325 | 0.0 | 3.49 Comm | 0.016994 | 0.016994 | 0.016994 | 0.0 | 4.14 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.04 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.21 Other | | 0.05453 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1480129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480129 -343.74103 -343.74103 176.68426 -253.51204 289.28679 494.27803 -343.74103 0 1480200 -343.74357 -343.74357 -2.2175728 3.6951579 -6.0829425 -4.2649337 -343.74357 0 1480300 -343.74361 -343.74361 1.5455194 2.6787953 -1.7470433 3.7048061 -343.74361 0 1480400 -343.74361 -343.74361 0.45017272 1.0205851 -0.013128751 0.34306177 -343.74361 0 1480500 -343.74361 -343.74361 0.10186156 0.099942157 -0.03379822 0.23944075 -343.74361 0 1480600 -343.74361 -343.74361 0.056248762 0.093617103 0.04370976 0.031419422 -343.74361 0 1480700 -343.74361 -343.74361 0.034371769 0.03990525 0.029104471 0.034105585 -343.74361 0 1480800 -343.74361 -343.74361 -0.00081893605 0.0031812403 -0.00097531244 -0.004662736 -343.74361 0 1480900 -343.74361 -343.74361 0.0002127106 0.00017689945 0.00019973133 0.00026150102 -343.74361 0 1481000 -343.74361 -343.74361 -1.1183794e-08 -2.3373882e-07 5.8174022e-08 1.4201342e-07 -343.74361 0 1481067 -343.74361 -343.74361 5.1119459e-08 8.8692085e-08 4.3326583e-08 2.133971e-08 -343.74361 0 Loop time of 0.48318 on 1 procs for 938 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.74103442 -343.743613211 -343.743613211 Force two-norm initial, final = 0.797625 1.33292e-10 Force max component initial, final = 0.612042 1.09897e-10 Final line search alpha, max atom move = 1 1.09897e-10 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3787 | 0.3787 | 0.3787 | 0.0 | 78.38 Neigh | 0.027631 | 0.027631 | 0.027631 | 0.0 | 5.72 Comm | 0.018682 | 0.018682 | 0.018682 | 0.0 | 3.87 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.04 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.17 Other | | 0.05716 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481067 -343.6891 -343.6891 268.61228 -82.376588 258.75318 629.46024 -343.6891 0 1481100 -343.69234 -343.69234 -43.921292 -71.037994 10.56094 -71.286823 -343.69234 0 1481200 -343.69256 -343.69256 7.1901298 18.101949 4.9072515 -1.4388112 -343.69256 0 1481300 -343.69259 -343.69259 5.932464 5.3480796 7.2352129 5.2140995 -343.69259 0 1481400 -343.69259 -343.69259 -0.18712201 0.027496472 -0.29813977 -0.29072274 -343.69259 0 1481500 -343.69259 -343.69259 0.014314293 0.14335319 -0.023351149 -0.077059164 -343.69259 0 1481600 -343.69259 -343.69259 0.0020825024 0.0054841233 -0.00068711057 0.0014504945 -343.69259 0 1481700 -343.69259 -343.69259 -2.0484791e-05 -0.00065142444 0.00073096615 -0.00014099608 -343.69259 0 1481800 -343.69259 -343.69259 0.0013037725 0.001421852 0.0011167756 0.0013726899 -343.69259 0 1481869 -343.69259 -343.69259 -3.0047572e-08 -1.3260786e-06 2.0834603e-06 -8.4752433e-07 -343.69259 0 Loop time of 0.393702 on 1 procs for 802 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.689104684 -343.692585887 -343.692585887 Force two-norm initial, final = 0.87796 3.28234e-09 Force max component initial, final = 0.779573 2.58029e-09 Final line search alpha, max atom move = 1 2.58029e-09 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29085 | 0.29085 | 0.29085 | 0.0 | 73.88 Neigh | 0.038186 | 0.038186 | 0.038186 | 0.0 | 9.70 Comm | 0.016418 | 0.016418 | 0.016418 | 0.0 | 4.17 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.04 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.19 Other | | 0.04732 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 99 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481869 -343.74795 -343.74795 -141.68244 -124.9732 102.18435 -402.25847 -343.74795 0 1481900 -343.74932 -343.74932 -18.887067 -32.15612 -23.880078 -0.6250026 -343.74932 0 1482000 -343.74943 -343.74943 2.1170964 4.7653521 2.6816744 -1.0957374 -343.74943 0 1482100 -343.74944 -343.74944 -0.021279718 -0.060141727 -0.037807698 0.034110271 -343.74944 0 1482200 -343.74944 -343.74944 -0.17865019 -0.17333578 -0.10550493 -0.25710985 -343.74944 0 1482300 -343.74944 -343.74944 0.00012184903 -0.0026922349 -0.00052133513 0.0035791171 -343.74944 0 1482400 -343.74944 -343.74944 -2.1729441e-05 -0.00018234339 0.00041238718 -0.00029523211 -343.74944 0 1482500 -343.74944 -343.74944 -1.3565815e-07 1.2379699e-06 -4.4004435e-06 2.7554991e-06 -343.74944 0 1482600 -343.74944 -343.74944 -9.9484749e-07 -1.4903893e-06 -7.8266836e-07 -7.1148484e-07 -343.74944 0 1482700 -343.74944 -343.74944 1.8584925e-09 1.2960086e-09 2.528358e-09 1.751111e-09 -343.74944 0 1482705 -343.74944 -343.74944 4.1781148e-09 3.308494e-09 4.2143334e-09 5.011517e-09 -343.74944 0 Loop time of 0.485382 on 1 procs for 836 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.747948718 -343.749438101 -343.749438101 Force two-norm initial, final = 0.554573 9.41946e-12 Force max component initial, final = 0.498318 6.20892e-12 Final line search alpha, max atom move = 1 6.20892e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35929 | 0.35929 | 0.35929 | 0.0 | 74.02 Neigh | 0.023739 | 0.023739 | 0.023739 | 0.0 | 4.89 Comm | 0.017572 | 0.017572 | 0.017572 | 0.0 | 3.62 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.04 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.18 Other | | 0.08374 | | | 17.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482705 -343.68736 -343.68736 312.64496 -25.301622 306.12924 657.10725 -343.68736 0 1482800 -343.69099 -343.69099 -4.5459408 -4.9784075 -6.0641287 -2.5952861 -343.69099 0 1482900 -343.69106 -343.69106 1.3803126 0.54303809 5.2625013 -1.6646016 -343.69106 0 1483000 -343.69106 -343.69106 0.11592997 -0.4930221 -0.033602564 0.87441458 -343.69106 0 1483100 -343.69106 -343.69106 0.27910081 0.19707089 0.36709893 0.27313261 -343.69106 0 1483200 -343.69106 -343.69106 0.1782922 0.27558549 0.027321493 0.23196961 -343.69106 0 1483300 -343.69106 -343.69106 0.085444255 0.097658931 0.14612772 0.012546118 -343.69106 0 1483400 -343.69106 -343.69106 0.084451424 0.15683466 0.11786626 -0.021346643 -343.69106 0 1483465 -343.69106 -343.69106 -0.020027911 -0.015504384 -0.019715503 -0.024863847 -343.69106 0 Loop time of 0.368245 on 1 procs for 760 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.687358289 -343.691061917 -343.691061917 Force two-norm initial, final = 0.927731 7.83389e-05 Force max component initial, final = 0.813924 3.07975e-05 Final line search alpha, max atom move = 1 3.07975e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2683 | 0.2683 | 0.2683 | 0.0 | 72.86 Neigh | 0.028781 | 0.028781 | 0.028781 | 0.0 | 7.82 Comm | 0.015379 | 0.015379 | 0.015379 | 0.0 | 4.18 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.18 Other | | 0.05502 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 107 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483465 -343.62328 -343.62328 123.07881 -201.39361 85.295789 485.33425 -343.62328 0 1483500 -343.62525 -343.62525 -75.828388 -121.40117 -68.539183 -37.544807 -343.62525 0 1483600 -343.62538 -343.62538 1.8649428 1.1761422 2.6723118 1.7463744 -343.62538 0 1483700 -343.62539 -343.62539 1.5772459 4.3219768 0.60659472 -0.19683385 -343.62539 0 1483800 -343.62539 -343.62539 0.2455534 0.48497222 -0.49950787 0.75119583 -343.62539 0 1483900 -343.62539 -343.62539 0.085264771 0.09612836 0.066540635 0.093125318 -343.62539 0 1484000 -343.62539 -343.62539 0.00071908445 0.0014531568 0.00056257944 0.00014151712 -343.62539 0 1484100 -343.62539 -343.62539 0.00043933844 0.000510796 0.00071885289 8.8366418e-05 -343.62539 0 1484200 -343.62539 -343.62539 5.3629119e-07 1.0004898e-06 5.7340613e-07 3.4977595e-08 -343.62539 0 1484300 -343.62539 -343.62539 1.0533834e-08 2.7749815e-08 -5.9357665e-10 4.4452637e-09 -343.62539 0 1484400 -343.62539 -343.62539 -5.4258139e-10 7.2693558e-09 -1.1704167e-08 2.8070673e-09 -343.62539 0 1484500 -343.62539 -343.62539 -6.0088018e-10 8.135613e-11 -3.889894e-09 2.0058973e-09 -343.62539 0 1484556 -343.62539 -343.62539 6.7980591e-10 2.0511123e-09 1.6183191e-09 -1.6300137e-09 -343.62539 0 Loop time of 0.594645 on 1 procs for 1091 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.62328053 -343.625392089 -343.625392089 Force two-norm initial, final = 0.68187 4.11903e-12 Force max component initial, final = 0.601335 2.54229e-12 Final line search alpha, max atom move = 1 2.54229e-12 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47525 | 0.47525 | 0.47525 | 0.0 | 79.92 Neigh | 0.024165 | 0.024165 | 0.024165 | 0.0 | 4.06 Comm | 0.021147 | 0.021147 | 0.021147 | 0.0 | 3.56 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.05 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.17 Other | | 0.07279 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1484556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484556 -343.55792 -343.55792 -80.405573 -387.78212 -131.66389 278.2293 -343.55792 0 1484600 -343.55867 -343.55867 13.810923 19.183202 22.336124 -0.086555002 -343.55867 0 1484700 -343.5587 -343.5587 35.647626 42.865115 16.207022 47.870743 -343.5587 0 1484800 -343.55871 -343.55871 0.053857803 -0.066576467 0.38636722 -0.15821734 -343.55871 0 1484900 -343.55871 -343.55871 -0.17444673 -0.18579247 -0.17438817 -0.16315954 -343.55871 0 1485000 -343.55871 -343.55871 -0.41152008 -0.087398136 -0.31170741 -0.83545468 -343.55871 0 1485100 -343.55871 -343.55871 -0.062978484 0.00018005297 -0.1495344 -0.039581103 -343.55871 0 1485200 -343.55871 -343.55871 -0.09326782 -0.17216726 -0.11378231 0.0061461075 -343.55871 0 1485300 -343.55871 -343.55871 0.011280618 0.017284533 -0.01214016 0.028697482 -343.55871 0 1485400 -343.55871 -343.55871 0.097047137 0.13716283 0.048262479 0.1057161 -343.55871 0 1485500 -343.55871 -343.55871 -0.00071187429 0.013823173 -0.012266201 -0.0036925952 -343.55871 0 1485600 -343.55871 -343.55871 -0.010457991 -0.0068021763 -0.014204342 -0.010367455 -343.55871 0 1485689 -343.55871 -343.55871 8.4646147e-07 1.4259833e-06 2.0563918e-07 9.0776196e-07 -343.55871 0 Loop time of 0.604033 on 1 procs for 1133 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.55791771 -343.558709864 -343.558709864 Force two-norm initial, final = 0.621765 1.77869e-08 Force max component initial, final = 0.480524 5.00066e-09 Final line search alpha, max atom move = 1 5.00066e-09 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48054 | 0.48054 | 0.48054 | 0.0 | 79.56 Neigh | 0.019739 | 0.019739 | 0.019739 | 0.0 | 3.27 Comm | 0.021131 | 0.021131 | 0.021131 | 0.0 | 3.50 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.03 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.18 Other | | 0.08135 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1485689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485689 -343.49685 -343.49685 -163.74461 -433.54992 -221.82066 164.13674 -343.49685 0 1485700 -343.49711 -343.49711 -6.3365605 -15.833614 -10.454895 7.278828 -343.49711 0 1485800 -343.49715 -343.49715 -0.58114146 -0.60447426 -0.90127731 -0.2376728 -343.49715 0 1485900 -343.49715 -343.49715 0.014245625 -0.19114843 -0.048502327 0.28238763 -343.49715 0 1486000 -343.49715 -343.49715 0.10956464 0.018080432 0.050421681 0.26019181 -343.49715 0 1486100 -343.49715 -343.49715 0.0046112343 -0.001169387 0.010854017 0.0041490729 -343.49715 0 1486200 -343.49715 -343.49715 0.00021338689 -0.00045843913 -0.00042285403 0.0015214538 -343.49715 0 1486300 -343.49715 -343.49715 1.0876131e-05 4.8125597e-06 -3.4648681e-06 3.1280702e-05 -343.49715 0 1486374 -343.49715 -343.49715 1.0349511e-06 -2.756181e-07 2.5803346e-06 8.0013689e-07 -343.49715 0 Loop time of 0.312202 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 = -343.496848805 -343.497153698 -343.497153698 Force two-norm initial, final = 0.639172 3.76792e-09 Force max component initial, final = 0.537199 3.19699e-09 Final line search alpha, max atom move = 1 3.19699e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23908 | 0.23908 | 0.23908 | 0.0 | 76.58 Neigh | 0.018336 | 0.018336 | 0.018336 | 0.0 | 5.87 Comm | 0.013459 | 0.013459 | 0.013459 | 0.0 | 4.31 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.05 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.20 Other | | 0.04054 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1486374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486374 -343.44528 -343.44528 -136.05391 -352.50852 -192.57367 136.92045 -343.44528 0 1486400 -343.44547 -343.44547 -5.4255053 -3.2039939 -8.6504215 -4.4221006 -343.44547 0 1486500 -343.44549 -343.44549 -0.44510641 -0.65863727 -0.31567355 -0.36100843 -343.44549 0 1486600 -343.44549 -343.44549 -0.1808634 -0.3961688 -0.20310242 0.056681026 -343.44549 0 1486700 -343.44549 -343.44549 0.099834279 -0.069840201 0.39942674 -0.030083701 -343.44549 0 1486752 -343.44549 -343.44549 -0.013607823 0.012196143 -0.08258807 0.029568459 -343.44549 0 Loop time of 0.166974 on 1 procs for 378 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 = -343.445281553 -343.445487678 -343.445487678 Force two-norm initial, final = 0.527754 0.00014203 Force max component initial, final = 0.436718 0.000102313 Final line search alpha, max atom move = 1 0.000102313 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12926 | 0.12926 | 0.12926 | 0.0 | 77.41 Neigh | 0.0099471 | 0.0099471 | 0.0099471 | 0.0 | 5.96 Comm | 0.0068555 | 0.0068555 | 0.0068555 | 0.0 | 4.11 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.05 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.19 Other | | 0.02052 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1486752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486752 -343.408 -343.408 -86.707604 -233.28485 -142.06276 115.2248 -343.408 0 1486800 -343.40813 -343.40813 -3.2827313 -12.788301 0.28666199 2.6534447 -343.40813 0 1486900 -343.40813 -343.40813 -0.066004863 0.56133546 0.4915794 -1.2509295 -343.40813 0 1487000 -343.40813 -343.40813 0.18602463 0.12733583 0.47984072 -0.049102664 -343.40813 0 1487100 -343.40813 -343.40813 0.10803146 0.096131477 0.36517815 -0.13721526 -343.40813 0 1487200 -343.40813 -343.40813 0.076998426 0.042668044 0.089564882 0.098762353 -343.40813 0 1487300 -343.40813 -343.40813 0.0073031522 0.0071521477 -0.021619607 0.036376916 -343.40813 0 1487346 -343.40813 -343.40813 0.0064999659 0.0085420151 0.00042600691 0.010531876 -343.40813 0 Loop time of 0.456568 on 1 procs for 594 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.408000622 -343.408133529 -343.408133529 Force two-norm initial, final = 0.369287 1.78293e-05 Force max component initial, final = 0.288978 1.30435e-05 Final line search alpha, max atom move = 1 1.30435e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39813 | 0.39813 | 0.39813 | 0.0 | 87.20 Neigh | 0.011241 | 0.011241 | 0.011241 | 0.0 | 2.46 Comm | 0.01117 | 0.01117 | 0.01117 | 0.0 | 2.45 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.12 Other | | 0.03535 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1487346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487346 -343.38911 -343.38911 -37.62533 -107.30593 -75.80979 70.239726 -343.38911 0 1487400 -343.38917 -343.38917 1.017343 1.2382737 1.0750304 0.73872491 -343.38917 0 1487500 -343.38917 -343.38917 0.16056297 0.14515444 0.17812384 0.15841063 -343.38917 0 1487600 -343.38917 -343.38917 -0.34886743 0.12824911 -0.64097174 -0.53387967 -343.38917 0 1487700 -343.38917 -343.38917 -0.05130355 -0.037526858 -0.04656917 -0.069814621 -343.38917 0 1487800 -343.38917 -343.38917 0.00065723443 0.00069929231 0.00061301555 0.00065939543 -343.38917 0 1487900 -343.38917 -343.38917 -1.9477956e-05 -8.32383e-08 -9.439923e-06 -4.8910707e-05 -343.38917 0 1488000 -343.38917 -343.38917 7.0147839e-09 6.3168555e-08 1.4497845e-08 -5.6622048e-08 -343.38917 0 1488100 -343.38917 -343.38917 -9.4441725e-09 -1.3813227e-08 -1.0396304e-08 -4.1229859e-09 -343.38917 0 1488200 -343.38917 -343.38917 -7.5277418e-09 -9.6479987e-09 -3.7232138e-09 -9.212013e-09 -343.38917 0 1488280 -343.38917 -343.38917 9.9836647e-10 1.377423e-09 1.0162256e-09 6.0145085e-10 -343.38917 0 Loop time of 0.729676 on 1 procs for 934 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.389113553 -343.389168275 -343.389168275 Force two-norm initial, final = 0.186393 2.61974e-12 Force max component initial, final = 0.132914 1.70618e-12 Final line search alpha, max atom move = 1 1.70618e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63549 | 0.63549 | 0.63549 | 0.0 | 87.09 Neigh | 0.0049665 | 0.0049665 | 0.0049665 | 0.0 | 0.68 Comm | 0.016779 | 0.016779 | 0.016779 | 0.0 | 2.30 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.03 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.12 Other | | 0.07132 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1488280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488280 -343.39064 -343.39064 4.7935183 7.7611547 6.474217 0.14518311 -343.39064 0 1488300 -343.39066 -343.39066 3.9570412 10.592088 -2.684008 3.9630437 -343.39066 0 1488400 -343.39066 -343.39066 -0.12677087 -0.014292698 -0.011759683 -0.35426022 -343.39066 0 1488500 -343.39066 -343.39066 -0.85285859 -0.88213025 -0.0084888414 -1.6679567 -343.39066 0 1488600 -343.39066 -343.39066 -0.011283815 -0.0065002412 -0.0046171727 -0.02273403 -343.39066 0 1488700 -343.39066 -343.39066 -0.00037716741 -0.0011537643 -0.00037269696 0.00039495904 -343.39066 0 1488800 -343.39066 -343.39066 -0.00079463597 -0.00086829156 -0.00087576117 -0.00063985519 -343.39066 0 1488900 -343.39066 -343.39066 -0.0013071023 -0.0010893728 -0.0010818331 -0.0017501009 -343.39066 0 1489000 -343.39066 -343.39066 4.1893228e-05 3.8705146e-05 4.3108969e-05 4.386557e-05 -343.39066 0 1489042 -343.39066 -343.39066 -4.2733971e-07 -1.3939729e-05 -1.568509e-06 1.4226219e-05 -343.39066 0 Loop time of 0.494232 on 1 procs for 762 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.390641914 -343.390659061 -343.390659061 Force two-norm initial, final = 0.0204538 2.47825e-08 Force max component initial, final = 0.009613 1.76208e-08 Final line search alpha, max atom move = 1 1.76208e-08 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41631 | 0.41631 | 0.41631 | 0.0 | 84.23 Neigh | 0.002804 | 0.002804 | 0.002804 | 0.0 | 0.57 Comm | 0.013099 | 0.013099 | 0.013099 | 0.0 | 2.65 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.04 Modify | 0.01681 | 0.01681 | 0.01681 | 0.0 | 3.40 Other | | 0.04502 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1489042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489042 -343.41236 -343.41236 47.650324 123.64531 85.775902 -66.470234 -343.41236 0 1489100 -343.41241 -343.41241 -0.0046045704 -0.90500163 0.75814489 0.13304304 -343.41241 0 1489200 -343.41241 -343.41241 0.12284653 -0.61424922 0.55718063 0.42560817 -343.41241 0 1489300 -343.41241 -343.41241 0.04899112 -0.033665794 0.047241307 0.13339785 -343.41241 0 1489385 -343.41241 -343.41241 -0.012951125 -0.017697998 -0.0076491514 -0.013506224 -343.41241 0 Loop time of 0.194085 on 1 procs for 343 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.412360725 -343.412414618 -343.412414618 Force two-norm initial, final = 0.205528 3.26576e-05 Force max component initial, final = 0.153148 2.19203e-05 Final line search alpha, max atom move = 1 2.19203e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1335 | 0.1335 | 0.1335 | 0.0 | 68.79 Neigh | 0.020301 | 0.020301 | 0.020301 | 0.0 | 10.46 Comm | 0.0064528 | 0.0064528 | 0.0064528 | 0.0 | 3.32 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.03 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.16 Other | | 0.03346 | | | 17.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1489385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489385 -343.4519 -343.4519 99.34031 248.42808 148.89033 -99.297481 -343.4519 0 1489400 -343.45201 -343.45201 -21.617202 -13.521193 -8.2792081 -43.051206 -343.45201 0 1489500 -343.45202 -343.45202 0.23603037 0.13026803 0.32133918 0.25648391 -343.45202 0 1489600 -343.45202 -343.45202 -0.0081631628 -0.15116737 0.080922561 0.045755322 -343.45202 0 1489700 -343.45202 -343.45202 0.038275319 0.047059442 0.093863628 -0.026097115 -343.45202 0 1489800 -343.45202 -343.45202 0.0042845307 0.0034524002 0.0046749165 0.0047262755 -343.45202 0 1489835 -343.45202 -343.45202 -0.00010350015 2.2378324e-06 -7.2186405e-05 -0.00024055189 -343.45202 0 Loop time of 0.195925 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.451896996 -343.452018235 -343.452018235 Force two-norm initial, final = 0.381142 3.47661e-07 Force max component initial, final = 0.307718 2.98027e-07 Final line search alpha, max atom move = 1 2.98027e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15621 | 0.15621 | 0.15621 | 0.0 | 79.73 Neigh | 0.0058632 | 0.0058632 | 0.0058632 | 0.0 | 2.99 Comm | 0.0078464 | 0.0078464 | 0.0078464 | 0.0 | 4.00 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.05 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.21 Other | | 0.02548 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1489835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489835 -343.50499 -343.50499 149.91978 362.98584 197.76052 -110.98701 -343.50499 0 1489900 -343.50517 -343.50517 -0.3967858 -0.28241741 -1.4653957 0.55745569 -343.50517 0 1490000 -343.50517 -343.50517 -0.13538342 -0.31274117 0.20012993 -0.29353902 -343.50517 0 1490100 -343.50517 -343.50517 -0.087492023 -0.11215786 -0.093531508 -0.0567867 -343.50517 0 1490200 -343.50517 -343.50517 -0.030200912 -0.035464944 -0.028130755 -0.027007037 -343.50517 0 1490300 -343.50517 -343.50517 -0.00013461097 -0.00014278378 -0.00012982158 -0.00013122756 -343.50517 0 1490400 -343.50517 -343.50517 1.3572875e-06 1.249989e-06 1.4622999e-06 1.3595737e-06 -343.50517 0 1490497 -343.50517 -343.50517 3.56569e-09 4.3429678e-09 2.6479618e-09 3.7061406e-09 -343.50517 0 Loop time of 0.293463 on 1 procs for 662 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 = -343.504991491 -343.505170574 -343.505170574 Force two-norm initial, final = 0.531933 8.85209e-12 Force max component initial, final = 0.449656 5.37942e-12 Final line search alpha, max atom move = 1 5.37942e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23567 | 0.23567 | 0.23567 | 0.0 | 80.31 Neigh | 0.0058801 | 0.0058801 | 0.0058801 | 0.0 | 2.00 Comm | 0.011895 | 0.011895 | 0.011895 | 0.0 | 4.05 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.04 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.21 Other | | 0.03929 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1490497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490497 -343.56719 -343.56719 168.8113 428.08918 217.26496 -138.92024 -343.56719 0 1490500 -343.56731 -343.56731 7.4826725 12.534462 -9.5234459 19.437001 -343.56731 0 1490600 -343.56746 -343.56746 3.114725 7.5008513 0.46566698 1.3776566 -343.56746 0 1490700 -343.56746 -343.56746 0.79349317 0.95057226 0.53911629 0.89079095 -343.56746 0 1490800 -343.56746 -343.56746 0.10955052 0.13324285 0.11084721 0.084561517 -343.56746 0 1490900 -343.56746 -343.56746 -0.020660827 -0.017171136 -0.011378383 -0.033432962 -343.56746 0 1490947 -343.56746 -343.56746 0.029746579 0.054546601 0.032410563 0.0022825736 -343.56746 0 Loop time of 0.214093 on 1 procs for 450 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 = -343.567189753 -343.567462692 -343.567462692 Force two-norm initial, final = 0.621451 7.87227e-05 Force max component initial, final = 0.530377 6.75709e-05 Final line search alpha, max atom move = 1 6.75709e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16757 | 0.16757 | 0.16757 | 0.0 | 78.27 Neigh | 0.0090621 | 0.0090621 | 0.0090621 | 0.0 | 4.23 Comm | 0.0088966 | 0.0088966 | 0.0088966 | 0.0 | 4.16 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.05 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.22 Other | | 0.02799 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 31 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 : 1490947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490947 -343.63301 -343.63301 66.337839 347.16547 111.42863 -259.58058 -343.63301 0 1491000 -343.63375 -343.63375 -2.4672262 -2.8540394 -2.5349259 -2.0127134 -343.63375 0 1491100 -343.63377 -343.63377 2.5038471 2.1349908 2.3035551 3.0729954 -343.63377 0 1491200 -343.63378 -343.63378 0.11555291 0.20149835 -0.093383868 0.23854425 -343.63378 0 1491300 -343.63378 -343.63378 0.0031481403 0.018080955 0.053102919 -0.061739453 -343.63378 0 1491400 -343.63378 -343.63378 -0.0021790099 -0.0022322008 -0.0020819767 -0.0022228522 -343.63378 0 1491500 -343.63378 -343.63378 -2.0119062e-05 -2.0766249e-05 -1.9902147e-05 -1.9688791e-05 -343.63378 0 1491600 -343.63378 -343.63378 -5.6100341e-08 -1.2428843e-08 -1.2333983e-07 -3.2532353e-08 -343.63378 0 1491700 -343.63378 -343.63378 -4.1228116e-09 -2.3066191e-09 -1.6210983e-09 -8.4407174e-09 -343.63378 0 1491800 -343.63378 -343.63378 2.6581177e-10 -4.7372185e-10 -7.0300452e-09 8.3012024e-09 -343.63378 0 1491841 -343.63378 -343.63378 5.4594161e-10 1.530499e-10 4.93387e-10 9.9138791e-10 -343.63378 0 Loop time of 0.472014 on 1 procs for 894 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.633012252 -343.633775676 -343.633775676 Force two-norm initial, final = 0.563641 2.40519e-12 Force max component initial, final = 0.430185 1.22882e-12 Final line search alpha, max atom move = 1 1.22882e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37583 | 0.37583 | 0.37583 | 0.0 | 79.62 Neigh | 0.018934 | 0.018934 | 0.018934 | 0.0 | 4.01 Comm | 0.01769 | 0.01769 | 0.01769 | 0.0 | 3.75 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.04 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.17 Other | | 0.05854 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491841 -343.69551 -343.69551 -147.1178 129.31883 -112.10895 -458.56329 -343.69551 0 1491900 -343.69743 -343.69743 -2.3501749 -1.4765444 -2.5348718 -3.0391084 -343.69743 0 1492000 -343.69748 -343.69748 0.44991601 -2.9529805 3.8083733 0.49435521 -343.69748 0 1492100 -343.69748 -343.69748 0.2992502 -0.10742924 0.32934354 0.6758363 -343.69748 0 1492200 -343.69748 -343.69748 -0.031960827 -0.03591705 -0.025641149 -0.034324283 -343.69748 0 1492300 -343.69748 -343.69748 -0.00075136062 0.00087549346 9.5817231e-06 -0.0031391571 -343.69748 0 1492316 -343.69748 -343.69748 -0.0074270373 -0.035592616 0.036223016 -0.022911511 -343.69748 0 Loop time of 0.498828 on 1 procs for 475 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.695505414 -343.697480762 -343.697480762 Force two-norm initial, final = 0.628766 6.92761e-05 Force max component initial, final = 0.56826 4.48878e-05 Final line search alpha, max atom move = 1 4.48878e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36975 | 0.36975 | 0.36975 | 0.0 | 74.12 Neigh | 0.052306 | 0.052306 | 0.052306 | 0.0 | 10.49 Comm | 0.025282 | 0.025282 | 0.025282 | 0.0 | 5.07 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.10 Other | | 0.05089 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1492316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492316 -343.74924 -343.74924 -302.57056 -11.032039 -308.7762 -587.90344 -343.74924 0 1492400 -343.75233 -343.75233 -9.330554 -22.055407 -7.2163573 1.2801022 -343.75233 0 1492500 -343.75236 -343.75236 0.23203397 0.073132329 -0.09012576 0.71309533 -343.75236 0 1492600 -343.75236 -343.75236 -0.064931599 -0.26803829 0.30999964 -0.23675615 -343.75236 0 1492700 -343.75236 -343.75236 -0.001181745 0.0040616543 -0.0042402973 -0.003366592 -343.75236 0 1492800 -343.75236 -343.75236 2.4003544e-05 4.8572093e-05 5.5541728e-05 -3.2103189e-05 -343.75236 0 1492900 -343.75236 -343.75236 -4.178451e-07 -6.106225e-07 1.6849321e-07 -8.1140601e-07 -343.75236 0 1493000 -343.75236 -343.75236 -2.1874121e-09 4.3069881e-10 -5.013588e-09 -1.9793471e-09 -343.75236 0 1493056 -343.75236 -343.75236 -2.3455132e-10 6.8154735e-10 4.1976612e-10 -1.8049674e-09 -343.75236 0 Loop time of 0.716058 on 1 procs for 740 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.749243873 -343.752361451 -343.752361451 Force two-norm initial, final = 0.848099 3.52084e-12 Force max component initial, final = 0.728448 2.23634e-12 Final line search alpha, max atom move = 1 2.23634e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5121 | 0.5121 | 0.5121 | 0.0 | 71.52 Neigh | 0.036774 | 0.036774 | 0.036774 | 0.0 | 5.14 Comm | 0.032136 | 0.032136 | 0.032136 | 0.0 | 4.49 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.10 Other | | 0.1342 | | | 18.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493056 -343.79036 -343.79036 -289.16503 69.071203 -379.00013 -557.56615 -343.79036 0 1493100 -343.79322 -343.79322 -5.5942064 -1.135427 -15.402419 -0.24477374 -343.79322 0 1493200 -343.79331 -343.79331 27.843464 8.9954277 23.212646 51.322319 -343.79331 0 1493300 -343.79331 -343.79331 -0.043292835 -0.11061262 0.37190687 -0.39117276 -343.79331 0 1493400 -343.79331 -343.79331 -0.047783823 -0.13551257 -0.024358361 0.016519465 -343.79331 0 1493500 -343.79331 -343.79331 -4.1121973e-05 -0.00037820239 -0.00077941966 0.0010342561 -343.79331 0 1493600 -343.79331 -343.79331 -1.3039082e-06 0.00022250077 -0.00027571501 4.9302516e-05 -343.79331 0 1493700 -343.79331 -343.79331 -1.3929056e-07 6.3091863e-08 -2.1564899e-07 -2.6531455e-07 -343.79331 0 1493770 -343.79331 -343.79331 1.129445e-08 8.6531777e-08 -1.3021433e-07 7.75659e-08 -343.79331 0 Loop time of 0.764054 on 1 procs for 714 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.79035718 -343.793312794 -343.793312794 Force two-norm initial, final = 0.861713 2.16586e-10 Force max component initial, final = 0.690669 1.61318e-10 Final line search alpha, max atom move = 1 1.61318e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56762 | 0.56762 | 0.56762 | 0.0 | 74.29 Neigh | 0.066519 | 0.066519 | 0.066519 | 0.0 | 8.71 Comm | 0.042044 | 0.042044 | 0.042044 | 0.0 | 5.50 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.10 Other | | 0.08694 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1493770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493770 -343.81294 -343.81294 -151.86738 294.21381 -347.32579 -402.49016 -343.81294 0 1493800 -343.81459 -343.81459 -32.834891 -20.854386 4.586817 -82.237106 -343.81459 0 1493900 -343.81469 -343.81469 0.88548918 1.5023489 0.4782754 0.67584318 -343.81469 0 1494000 -343.8147 -343.8147 2.5919254 1.5504672 3.4817034 2.7436057 -343.8147 0 1494100 -343.8147 -343.8147 -0.008216649 -0.17711528 0.25612725 -0.10366192 -343.8147 0 1494200 -343.8147 -343.8147 -0.014672196 0.0025571933 -0.010744268 -0.035829512 -343.8147 0 1494300 -343.8147 -343.8147 -0.049959238 -0.066873037 -0.081683196 -0.0013214832 -343.8147 0 1494400 -343.8147 -343.8147 -0.0033330814 -0.0041688193 -0.0065883703 0.00075794549 -343.8147 0 1494500 -343.8147 -343.8147 6.9356576e-05 -0.00033885713 0.00058454264 -3.7615787e-05 -343.8147 0 1494560 -343.8147 -343.8147 -2.1604437e-06 -2.254355e-05 1.405905e-05 2.0031692e-06 -343.8147 0 Loop time of 0.792983 on 1 procs for 790 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.812937989 -343.814699491 -343.814699491 Force two-norm initial, final = 0.765579 3.93923e-08 Force max component initial, final = 0.498438 2.78996e-08 Final line search alpha, max atom move = 1 2.78996e-08 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58007 | 0.58007 | 0.58007 | 0.0 | 73.15 Neigh | 0.042784 | 0.042784 | 0.042784 | 0.0 | 5.40 Comm | 0.02926 | 0.02926 | 0.02926 | 0.0 | 3.69 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.10 Other | | 0.1398 | | | 17.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 83 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 : 1494560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494560 -343.81067 -343.81067 2.8698139 489.24033 -295.82667 -184.80422 -343.81067 0 1494600 -343.81139 -343.81139 17.57557 12.608143 9.7186353 30.399933 -343.81139 0 1494700 -343.81141 -343.81141 -1.1205412 -1.001204 -1.8057609 -0.55465854 -343.81141 0 1494800 -343.81142 -343.81142 -0.032297711 0.13547915 -0.083667334 -0.14870495 -343.81142 0 1494900 -343.81142 -343.81142 0.24865205 0.70210571 0.11123381 -0.067383378 -343.81142 0 1495000 -343.81142 -343.81142 0.0025421175 0.011025609 8.3804063e-05 -0.0034830608 -343.81142 0 1495100 -343.81142 -343.81142 0.00039607285 0.00020653105 0.00024267402 0.0007390135 -343.81142 0 1495200 -343.81142 -343.81142 -8.9601821e-08 3.0526943e-07 8.2763253e-07 -1.4017074e-06 -343.81142 0 1495300 -343.81142 -343.81142 -7.00342e-08 -1.7131657e-07 -1.3611393e-07 9.7327893e-08 -343.81142 0 1495400 -343.81142 -343.81142 -5.4731316e-09 -7.3137717e-09 -8.615229e-09 -4.9039408e-10 -343.81142 0 1495437 -343.81142 -343.81142 -3.1130538e-09 -8.3778415e-09 -6.2883397e-09 5.3270198e-09 -343.81142 0 Loop time of 0.406146 on 1 procs for 877 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.810674394 -343.811420118 -343.811420118 Force two-norm initial, final = 0.747739 1.47048e-11 Force max component initial, final = 0.605781 1.03671e-11 Final line search alpha, max atom move = 1 1.03671e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31963 | 0.31963 | 0.31963 | 0.0 | 78.70 Neigh | 0.017165 | 0.017165 | 0.017165 | 0.0 | 4.23 Comm | 0.016718 | 0.016718 | 0.016718 | 0.0 | 4.12 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.05 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.19 Other | | 0.05166 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1495437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495437 -343.78507 -343.78507 110.4466 485.9084 -250.42553 95.856922 -343.78507 0 1495500 -343.78577 -343.78577 5.5592658 13.043493 -4.1423541 7.7766582 -343.78577 0 1495600 -343.78579 -343.78579 -0.16969364 -1.1842908 -0.52712884 1.2023387 -343.78579 0 1495700 -343.78579 -343.78579 0.190483 0.4251448 0.42316049 -0.27685629 -343.78579 0 1495800 -343.7858 -343.7858 -2.0763334 -1.0649743 -3.6257769 -1.538249 -343.7858 0 1495900 -343.7858 -343.7858 0.096867647 0.10567935 0.13796533 0.046958267 -343.7858 0 1496000 -343.7858 -343.7858 0.0072771782 -0.0014266381 9.7228443e-05 0.023160944 -343.7858 0 1496100 -343.7858 -343.7858 0.0063421927 0.001924476 0.0091986765 0.0079034257 -343.7858 0 1496200 -343.7858 -343.7858 -1.2192086e-05 3.73783e-05 -3.5991706e-05 -3.7962852e-05 -343.7858 0 1496300 -343.7858 -343.7858 3.6397747e-09 4.9111731e-09 8.5294105e-09 -2.5212594e-09 -343.7858 0 1496400 -343.7858 -343.7858 2.286687e-09 4.6063522e-11 9.3883145e-09 -2.5743171e-09 -343.7858 0 1496402 -343.7858 -343.7858 8.0449059e-10 -2.7338825e-10 -3.7619858e-10 3.0630586e-09 -343.7858 0 Loop time of 0.666733 on 1 procs for 965 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.785074394 -343.785795702 -343.785795702 Force two-norm initial, final = 0.691787 5.68396e-12 Force max component initial, final = 0.601655 3.79316e-12 Final line search alpha, max atom move = 1 3.79316e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50389 | 0.50389 | 0.50389 | 0.0 | 75.58 Neigh | 0.04767 | 0.04767 | 0.04767 | 0.0 | 7.15 Comm | 0.018608 | 0.018608 | 0.018608 | 0.0 | 2.79 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.03 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.14 Other | | 0.09542 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1496402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496402 -343.74737 -343.74737 137.35686 312.90769 -233.72891 332.89179 -343.74737 0 1496500 -343.74885 -343.74885 -5.7123769 0.15599777 -18.280945 0.9878165 -343.74885 0 1496600 -343.74886 -343.74886 -0.78566354 -1.5450128 -0.71432564 -0.097652169 -343.74886 0 1496700 -343.74886 -343.74886 -0.21011266 -0.37572738 -0.31831237 0.063701753 -343.74886 0 1496800 -343.74886 -343.74886 0.0010129067 0.00039822466 0.0011579647 0.0014825308 -343.74886 0 1496900 -343.74886 -343.74886 -2.3585772e-06 -2.6991113e-06 -1.747291e-06 -2.6293293e-06 -343.74886 0 1497000 -343.74886 -343.74886 -3.6353708e-08 -4.891321e-08 -5.1367503e-08 -8.7804106e-09 -343.74886 0 1497020 -343.74886 -343.74886 -4.4043798e-09 -4.1216309e-09 -6.6955935e-09 -2.395915e-09 -343.74886 0 Loop time of 0.280928 on 1 procs for 618 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.747371141 -343.748863038 -343.748863038 Force two-norm initial, final = 0.650216 1.06873e-11 Force max component initial, final = 0.412234 8.29543e-12 Final line search alpha, max atom move = 1 8.29543e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21403 | 0.21403 | 0.21403 | 0.0 | 76.19 Neigh | 0.020818 | 0.020818 | 0.020818 | 0.0 | 7.41 Comm | 0.011788 | 0.011788 | 0.011788 | 0.0 | 4.20 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.05 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.19 Other | | 0.03363 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1497020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497020 -343.7036 -343.7036 75.6676 13.617181 -209.30409 422.68971 -343.7036 0 1497100 -343.70544 -343.70544 3.4984266 -1.233995 -11.793422 23.522697 -343.70544 0 1497200 -343.70546 -343.70546 0.065635964 0.26751102 0.36178028 -0.4323834 -343.70546 0 1497300 -343.70546 -343.70546 -0.030950694 -0.068950273 -0.1136179 0.089716093 -343.70546 0 1497400 -343.70546 -343.70546 0.035357203 0.043571726 0.041076788 0.021423096 -343.70546 0 1497500 -343.70546 -343.70546 0.0064474861 0.0032404511 -0.003837332 0.019939339 -343.70546 0 1497572 -343.70546 -343.70546 0.00042993365 0.0013460939 0.0008430695 -0.00089936242 -343.70546 0 Loop time of 0.272093 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 = -343.703600814 -343.705459765 -343.705459765 Force two-norm initial, final = 0.607118 3.46118e-06 Force max component initial, final = 0.523507 1.66724e-06 Final line search alpha, max atom move = 1 1.66724e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20382 | 0.20382 | 0.20382 | 0.0 | 74.91 Neigh | 0.023675 | 0.023675 | 0.023675 | 0.0 | 8.70 Comm | 0.01162 | 0.01162 | 0.01162 | 0.0 | 4.27 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.18 Other | | 0.03239 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1497572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497572 -343.6421 -343.6421 7.4842464 -308.60865 -146.4336 477.49499 -343.6421 0 1497600 -343.64412 -343.64412 57.571647 106.84426 28.865594 37.005089 -343.64412 0 1497700 -343.64425 -343.64425 4.0387541 2.2565002 -2.5949698 12.454732 -343.64425 0 1497800 -343.64425 -343.64425 -0.38535043 -0.80691171 0.87256228 -1.2217019 -343.64425 0 1497900 -343.64425 -343.64425 -0.27968429 -0.11978174 -0.2599495 -0.45932164 -343.64425 0 1498000 -343.64425 -343.64425 0.00830013 0.10343525 0.25780624 -0.3363411 -343.64425 0 1498100 -343.64425 -343.64425 0.0069581405 0.017558162 0.045892292 -0.042576033 -343.64425 0 1498200 -343.64425 -343.64425 -0.0045012481 -0.003413159 -0.0032318976 -0.0068586875 -343.64425 0 1498300 -343.64425 -343.64425 -7.7905953e-06 -0.00073410268 -0.0011052012 0.0018159321 -343.64425 0 1498400 -343.64425 -343.64425 -7.3800387e-08 -4.9292324e-08 -1.0425845e-07 -6.7850389e-08 -343.64425 0 1498500 -343.64425 -343.64425 1.7861723e-08 1.0542614e-08 1.643235e-08 2.6610205e-08 -343.64425 0 1498577 -343.64425 -343.64425 -1.1838071e-09 -3.2811973e-10 -4.6977302e-10 -2.7535285e-09 -343.64425 0 Loop time of 0.476676 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.642104712 -343.644249859 -343.644249859 Force two-norm initial, final = 0.749274 5.10095e-12 Force max component initial, final = 0.591416 3.40924e-12 Final line search alpha, max atom move = 1 3.40924e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37875 | 0.37875 | 0.37875 | 0.0 | 79.46 Neigh | 0.014791 | 0.014791 | 0.014791 | 0.0 | 3.10 Comm | 0.019508 | 0.019508 | 0.019508 | 0.0 | 4.09 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.06 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.21 Other | | 0.06238 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1498577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498577 -343.55364 -343.55364 -4.9629561 -477.65551 -104.59902 567.36566 -343.55364 0 1498600 -343.55624 -343.55624 61.833196 68.37661 71.629497 45.493481 -343.55624 0 1498700 -343.55649 -343.55649 -2.7178635 -11.468569 6.9215388 -3.6065605 -343.55649 0 1498800 -343.55651 -343.55651 0.20285654 0.46274135 0.064241602 0.08158667 -343.55651 0 1498900 -343.55651 -343.55651 0.25095654 0.52584581 0.017805107 0.2092187 -343.55651 0 1499000 -343.55651 -343.55651 -0.0098920469 -0.010819079 -0.0083245496 -0.010532512 -343.55651 0 1499100 -343.55651 -343.55651 -0.0043501505 -0.0040902549 -0.0014374679 -0.0075227286 -343.55651 0 1499200 -343.55651 -343.55651 -0.00012546695 -0.00023418711 -4.1996799e-05 -0.00010021694 -343.55651 0 1499300 -343.55651 -343.55651 -1.8227689e-07 -1.6141743e-06 1.1860404e-06 -1.1869678e-07 -343.55651 0 1499400 -343.55651 -343.55651 -3.6241756e-09 -4.2923171e-08 4.1201339e-08 -9.1506955e-09 -343.55651 0 1499422 -343.55651 -343.55651 3.0876386e-08 3.7763369e-08 3.7337219e-08 1.7528571e-08 -343.55651 0 Loop time of 0.371599 on 1 procs for 845 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 = -343.553637579 -343.55650696 -343.55650696 Force two-norm initial, final = 0.950462 7.10833e-11 Force max component initial, final = 0.702708 4.67948e-11 Final line search alpha, max atom move = 1 4.67948e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28711 | 0.28711 | 0.28711 | 0.0 | 77.26 Neigh | 0.022295 | 0.022295 | 0.022295 | 0.0 | 6.00 Comm | 0.015657 | 0.015657 | 0.015657 | 0.0 | 4.21 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.05 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.19 Other | | 0.04564 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1499422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499422 -343.44689 -343.44689 0.71606056 -509.54264 -119.30917 630.99999 -343.44689 0 1499500 -343.45012 -343.45012 -3.1522676 -3.6405399 1.5662367 -7.3824995 -343.45012 0 1499600 -343.45018 -343.45018 -11.728024 4.4529906 -21.708289 -17.928774 -343.45018 0 1499700 -343.45019 -343.45019 0.35866581 0.67326621 0.49694546 -0.094214239 -343.45019 0 1499800 -343.45019 -343.45019 0.060799765 0.079369002 0.032409792 0.070620501 -343.45019 0 1499900 -343.45019 -343.45019 0.0026289514 -0.00092449842 0.0054630448 0.003348308 -343.45019 0 1500000 -343.45019 -343.45019 2.537045e-05 0.00017212556 -2.4129823e-05 -7.188439e-05 -343.45019 0 1500003 -343.45019 -343.45019 -5.4085949e-05 -8.8793085e-05 4.7327563e-05 -0.00012079233 -343.45019 0 Loop time of 0.288759 on 1 procs for 581 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.44688667 -343.450188361 -343.450188361 Force two-norm initial, final = 1.03884 2.05441e-07 Force max component initial, final = 0.781498 1.49538e-07 Final line search alpha, max atom move = 1 1.49538e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21354 | 0.21354 | 0.21354 | 0.0 | 73.95 Neigh | 0.028492 | 0.028492 | 0.028492 | 0.0 | 9.87 Comm | 0.012424 | 0.012424 | 0.012424 | 0.0 | 4.30 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.06 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.19 Other | | 0.03359 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 112 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500003 -343.33782 -343.33782 -21.634335 -531.13116 -147.89965 614.12781 -343.33782 0 1500100 -343.34081 -343.34081 -15.473761 -31.573398 -5.7369278 -9.1109575 -343.34081 0 1500200 -343.34084 -343.34084 -0.71708767 -0.05903411 -0.49186496 -1.6003639 -343.34084 0 1500300 -343.34084 -343.34084 -0.097849014 -0.21753718 0.1015598 -0.17756966 -343.34084 0 1500373 -343.34084 -343.34084 0.021459659 0.02506432 0.026236702 0.013077956 -343.34084 0 Loop time of 0.215035 on 1 procs for 370 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 = -343.337824255 -343.340843178 -343.340843178 Force two-norm initial, final = 1.0432 7.1333e-05 Force max component initial, final = 0.760604 3.24926e-05 Final line search alpha, max atom move = 1 3.24926e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15133 | 0.15133 | 0.15133 | 0.0 | 70.37 Neigh | 0.029234 | 0.029234 | 0.029234 | 0.0 | 13.59 Comm | 0.0094314 | 0.0094314 | 0.0094314 | 0.0 | 4.39 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.18 Other | | 0.0246 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1500373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500373 -343.23672 -343.23672 8.7167421 -458.16826 -130.96483 615.28332 -343.23672 0 1500400 -343.23935 -343.23935 12.52651 5.8029338 -1.4549877 33.231585 -343.23935 0 1500500 -343.23956 -343.23956 -4.276343 -3.5955672 -5.2322147 -4.0012473 -343.23956 0 1500600 -343.23957 -343.23957 0.58567771 0.87188638 0.2117421 0.67340467 -343.23957 0 1500700 -343.23957 -343.23957 -0.086061311 -0.19923413 0.019751787 -0.078701594 -343.23957 0 1500800 -343.23957 -343.23957 0.16867328 0.20861397 0.041231427 0.25617444 -343.23957 0 1500900 -343.23957 -343.23957 0.022872847 0.032418545 0.01777914 0.018420856 -343.23957 0 1501000 -343.23957 -343.23957 0.0065265754 0.016233454 0.0045143416 -0.0011680694 -343.23957 0 1501100 -343.23957 -343.23957 -0.0029879746 0.035910976 0.024256607 -0.069131507 -343.23957 0 1501200 -343.23957 -343.23957 -2.1364731e-05 -1.2963916e-05 -1.2257182e-05 -3.8873093e-05 -343.23957 0 1501300 -343.23957 -343.23957 5.5662937e-08 1.0553441e-07 1.6265677e-07 -1.0120237e-07 -343.23957 0 1501400 -343.23957 -343.23957 1.4425132e-09 4.5036747e-09 -1.7623227e-09 1.5861874e-09 -343.23957 0 1501411 -343.23957 -343.23957 -9.4541347e-09 2.3197716e-11 -1.1967652e-08 -1.641795e-08 -343.23957 0 Loop time of 0.484717 on 1 procs for 1038 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.236724701 -343.239568686 -343.239568686 Force two-norm initial, final = 0.985316 2.53617e-11 Force max component initial, final = 0.76204 2.03267e-11 Final line search alpha, max atom move = 1 2.03267e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38026 | 0.38026 | 0.38026 | 0.0 | 78.45 Neigh | 0.027636 | 0.027636 | 0.027636 | 0.0 | 5.70 Comm | 0.019275 | 0.019275 | 0.019275 | 0.0 | 3.98 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.05 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.17 Other | | 0.05649 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 114 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 : 1501411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501411 -343.14826 -343.14826 61.000196 -344.11514 -84.96466 612.08039 -343.14826 0 1501500 -343.15093 -343.15093 7.9226023 16.355768 -5.1645155 12.576555 -343.15093 0 1501600 -343.15096 -343.15096 0.60396339 0.34005601 1.1759741 0.29586003 -343.15096 0 1501700 -343.15096 -343.15096 -0.020724892 -0.0030150235 -0.061990989 0.0028313356 -343.15096 0 1501800 -343.15096 -343.15096 -0.056038382 -0.15151007 0.25559496 -0.27220003 -343.15096 0 1501900 -343.15096 -343.15096 -0.0050590417 -0.012862975 0.0069751809 -0.0092893306 -343.15096 0 1502000 -343.15096 -343.15096 -0.0099315381 -0.01740427 -0.0095495289 -0.0028408151 -343.15096 0 1502100 -343.15096 -343.15096 -0.017509714 -0.023821324 -0.0066005369 -0.02210728 -343.15096 0 1502200 -343.15096 -343.15096 -2.0044923e-05 -0.00012555757 0.00015511243 -8.9689631e-05 -343.15096 0 1502300 -343.15096 -343.15096 -1.893257e-05 -7.1418122e-06 -3.337348e-05 -1.6282417e-05 -343.15096 0 1502400 -343.15096 -343.15096 -6.9932749e-06 -8.0584276e-06 -1.682515e-06 -1.1238882e-05 -343.15096 0 1502434 -343.15096 -343.15096 -1.1268767e-07 4.0610055e-08 -1.4840732e-06 1.1054001e-06 -343.15096 0 Loop time of 0.463809 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.148256511 -343.150964327 -343.150964327 Force two-norm initial, final = 0.89909 2.48509e-09 Force max component initial, final = 0.758106 1.83822e-09 Final line search alpha, max atom move = 1 1.83822e-09 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3646 | 0.3646 | 0.3646 | 0.0 | 78.61 Neigh | 0.025857 | 0.025857 | 0.025857 | 0.0 | 5.57 Comm | 0.018299 | 0.018299 | 0.018299 | 0.0 | 3.95 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.06 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.19 Other | | 0.05393 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502434 -343.07486 -343.07486 90.611798 -244.15631 -53.347591 569.33929 -343.07486 0 1502500 -343.07712 -343.07712 -34.548583 -51.550291 -37.733138 -14.362321 -343.07712 0 1502600 -343.07718 -343.07718 -0.45767047 -1.420911 0.0045263449 0.043373268 -343.07718 0 1502700 -343.07718 -343.07718 0.30971424 1.0640038 -0.98004654 0.84518549 -343.07718 0 1502800 -343.07718 -343.07718 -0.0022592759 0.01392827 0.057978673 -0.07868477 -343.07718 0 1502900 -343.07718 -343.07718 0.0025657319 0.0030297334 0.0082234333 -0.0035559709 -343.07718 0 1503000 -343.07718 -343.07718 2.6022376e-05 4.683658e-06 -0.00019085659 0.00026424006 -343.07718 0 1503016 -343.07718 -343.07718 7.3075831e-06 6.1503932e-06 8.0236549e-06 7.7487011e-06 -343.07718 0 Loop time of 0.311737 on 1 procs for 582 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.074858668 -343.07717862 -343.07717862 Force two-norm initial, final = 0.792674 1.78532e-08 Force max component initial, final = 0.705236 9.93977e-09 Final line search alpha, max atom move = 1 9.93977e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23797 | 0.23797 | 0.23797 | 0.0 | 76.34 Neigh | 0.023231 | 0.023231 | 0.023231 | 0.0 | 7.45 Comm | 0.012857 | 0.012857 | 0.012857 | 0.0 | 4.12 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.06 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.19 Other | | 0.0369 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1503016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503016 -343.01872 -343.01872 94.373573 -163.02792 -38.087543 484.23619 -343.01872 0 1503100 -343.02036 -343.02036 0.35779126 5.2599002 9.7312688 -13.917795 -343.02036 0 1503200 -343.0204 -343.0204 0.032188161 -1.0477203 1.1681274 -0.023842672 -343.0204 0 1503300 -343.0204 -343.0204 0.062765907 -0.46724999 -0.030633742 0.68618146 -343.0204 0 1503400 -343.0204 -343.0204 -0.0040729293 0.025323635 -0.019435442 -0.018106981 -343.0204 0 1503496 -343.0204 -343.0204 0.00015293872 -0.0040790288 0.0029852838 0.0015525611 -343.0204 0 Loop time of 0.242123 on 1 procs for 480 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 = -343.018716844 -343.020401156 -343.020401156 Force two-norm initial, final = 0.654382 1.39444e-05 Force max component initial, final = 0.599897 5.05464e-06 Final line search alpha, max atom move = 1 5.05464e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17435 | 0.17435 | 0.17435 | 0.0 | 72.01 Neigh | 0.030456 | 0.030456 | 0.030456 | 0.0 | 12.58 Comm | 0.010668 | 0.010668 | 0.010668 | 0.0 | 4.41 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.04 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.18 Other | | 0.02612 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503496 -342.98052 -342.98052 74.866076 -102.88531 -28.645955 356.12949 -342.98052 0 1503500 -342.98064 -342.98064 -114.30679 -188.31065 -210.07161 55.461897 -342.98064 0 1503600 -342.98146 -342.98146 -2.3060382 -2.5662971 -3.3899681 -0.96184938 -342.98146 0 1503700 -342.98147 -342.98147 -0.47571601 -0.49201467 -0.50701162 -0.42812174 -342.98147 0 1503800 -342.98147 -342.98147 -0.28869161 -0.42207152 -0.17507876 -0.26892454 -342.98147 0 1503900 -342.98147 -342.98147 0.042974664 0.020296353 0.059266548 0.049361091 -342.98147 0 1504000 -342.98147 -342.98147 -2.096499e-05 -0.00017353403 7.337261e-05 3.7266449e-05 -342.98147 0 1504100 -342.98147 -342.98147 -8.2295498e-06 -2.0518218e-05 -1.1647394e-05 7.4769625e-06 -342.98147 0 1504200 -342.98147 -342.98147 -1.960337e-09 1.6603959e-07 -2.2683113e-07 5.4910522e-08 -342.98147 0 1504268 -342.98147 -342.98147 3.259517e-08 4.6127483e-08 2.7552617e-08 2.4105411e-08 -342.98147 0 Loop time of 0.348571 on 1 procs for 772 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.980516595 -342.981467382 -342.981467382 Force two-norm initial, final = 0.475835 7.47543e-11 Force max component initial, final = 0.441249 5.71628e-11 Final line search alpha, max atom move = 1 5.71628e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27554 | 0.27554 | 0.27554 | 0.0 | 79.05 Neigh | 0.015424 | 0.015424 | 0.015424 | 0.0 | 4.42 Comm | 0.013958 | 0.013958 | 0.013958 | 0.0 | 4.00 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.05 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.19 Other | | 0.04281 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1504268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504268 -342.95908 -342.95908 37.11951 -64.830262 -22.143054 198.33185 -342.95908 0 1504300 -342.95939 -342.95939 -31.832354 -10.594926 -49.757821 -35.144315 -342.95939 0 1504400 -342.95941 -342.95941 -2.406716 -4.8857931 0.55881701 -2.8931719 -342.95941 0 1504500 -342.95941 -342.95941 1.1074064 2.1032417 1.4301503 -0.21117285 -342.95941 0 1504600 -342.95941 -342.95941 -0.068808912 -0.0074685797 -0.015204057 -0.1837541 -342.95941 0 1504700 -342.95941 -342.95941 0.00011571337 -0.00010378037 0.00072696732 -0.00027604683 -342.95941 0 1504800 -342.95941 -342.95941 5.5579368e-05 0.0004698196 -9.5238977e-05 -0.00020784252 -342.95941 0 1504900 -342.95941 -342.95941 2.6647457e-05 4.1550731e-05 3.5433045e-05 2.958596e-06 -342.95941 0 1505000 -342.95941 -342.95941 1.2310948e-06 9.8118896e-07 9.3771805e-07 1.7743773e-06 -342.95941 0 1505100 -342.95941 -342.95941 -8.3967408e-08 -1.5991589e-07 -5.1190346e-09 -8.6867296e-08 -342.95941 0 1505200 -342.95941 -342.95941 5.3589118e-09 -6.5951439e-09 -1.9755394e-08 4.2427273e-08 -342.95941 0 1505284 -342.95941 -342.95941 5.0324885e-09 5.2107663e-10 3.2359697e-09 1.1340419e-08 -342.95941 0 Loop time of 0.457562 on 1 procs for 1016 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.959083269 -342.959412492 -342.959412492 Force two-norm initial, final = 0.269245 1.58727e-11 Force max component initial, final = 0.24576 1.40516e-11 Final line search alpha, max atom move = 1 1.40516e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36161 | 0.36161 | 0.36161 | 0.0 | 79.03 Neigh | 0.019502 | 0.019502 | 0.019502 | 0.0 | 4.26 Comm | 0.018602 | 0.018602 | 0.018602 | 0.0 | 4.07 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.05 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.21 Other | | 0.05665 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1505284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505284 -342.953 -342.953 8.4687683 -21.143036 -8.2378041 54.787145 -342.953 0 1505300 -342.95305 -342.95305 0.65056827 -2.2306925 -1.9566522 6.1390495 -342.95305 0 1505400 -342.95306 -342.95306 0.83998904 1.2537527 -0.70130653 1.9675209 -342.95306 0 1505500 -342.95306 -342.95306 0.036727457 -0.24934537 -0.054087871 0.41361561 -342.95306 0 1505600 -342.95306 -342.95306 -0.026804525 -0.093906716 0.012913629 0.00057951237 -342.95306 0 1505700 -342.95306 -342.95306 0.0035468071 0.00059012129 0.004026943 0.0060233571 -342.95306 0 1505800 -342.95306 -342.95306 8.1119334e-05 -5.8443541e-05 0.00053249216 -0.00023069062 -342.95306 0 1505874 -342.95306 -342.95306 -5.1089846e-05 -5.1280476e-05 2.3344214e-05 -0.00012533328 -342.95306 0 Loop time of 0.268587 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 = -342.952998818 -342.953056358 -342.953056358 Force two-norm initial, final = 0.0790514 2.27972e-07 Force max component initial, final = 0.0678922 1.5531e-07 Final line search alpha, max atom move = 1 1.5531e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21634 | 0.21634 | 0.21634 | 0.0 | 80.55 Neigh | 0.0062423 | 0.0062423 | 0.0062423 | 0.0 | 2.32 Comm | 0.010828 | 0.010828 | 0.010828 | 0.0 | 4.03 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.05 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.20 Other | | 0.03451 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1505874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505874 -342.96194 -342.96194 -11.630889 29.345364 11.479766 -75.717796 -342.96194 0 1505900 -342.96201 -342.96201 5.4116455 9.5470476 -3.5071673 10.195056 -342.96201 0 1506000 -342.96202 -342.96202 0.25558001 1.6298128 -0.61543082 -0.24764199 -342.96202 0 1506100 -342.96202 -342.96202 0.220639 -0.15996834 0.6186688 0.20321654 -342.96202 0 1506200 -342.96202 -342.96202 -0.007088581 0.013962448 -0.017074903 -0.018153289 -342.96202 0 1506300 -342.96202 -342.96202 -0.012059977 -0.020728065 -0.0084236944 -0.0070281709 -342.96202 0 1506400 -342.96202 -342.96202 5.158398e-07 -5.0206087e-06 9.2080883e-06 -2.6399601e-06 -342.96202 0 1506446 -342.96202 -342.96202 2.8790316e-07 1.4732906e-06 1.9151059e-06 -2.524687e-06 -342.96202 0 Loop time of 0.254654 on 1 procs for 572 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 = -342.961941122 -342.962020196 -342.962020196 Force two-norm initial, final = 0.107014 5.80256e-09 Force max component initial, final = 0.0938307 3.1287e-09 Final line search alpha, max atom move = 1 3.1287e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19898 | 0.19898 | 0.19898 | 0.0 | 78.14 Neigh | 0.013423 | 0.013423 | 0.013423 | 0.0 | 5.27 Comm | 0.010396 | 0.010396 | 0.010396 | 0.0 | 4.08 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.05 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.20 Other | | 0.03123 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1506446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506446 -342.98644 -342.98644 -39.329541 71.673023 25.062467 -214.72411 -342.98644 0 1506500 -342.98681 -342.98681 2.1077863 -1.4197237 2.3143836 5.4286989 -342.98681 0 1506600 -342.98683 -342.98683 0.89222155 1.954463 -1.9561072 2.6783089 -342.98683 0 1506700 -342.98683 -342.98683 0.48547485 0.6320421 0.67213826 0.15224419 -342.98683 0 1506800 -342.98683 -342.98683 0.060011079 0.059163551 0.095275439 0.025594246 -342.98683 0 1506900 -342.98683 -342.98683 0.042840462 0.072506016 0.0048638976 0.051151472 -342.98683 0 1507000 -342.98683 -342.98683 0.0029263959 0.0022340387 0.0026853702 0.0038597786 -342.98683 0 1507100 -342.98683 -342.98683 0.0012621873 0.0020353417 0.0012239237 0.0005272966 -342.98683 0 1507200 -342.98683 -342.98683 -2.6062632e-06 -3.3270978e-05 -2.7538546e-05 5.2990735e-05 -342.98683 0 1507300 -342.98683 -342.98683 -5.8113879e-09 -1.5214502e-08 -1.1157285e-08 8.9376238e-09 -342.98683 0 1507400 -342.98683 -342.98683 1.2913556e-09 8.7240717e-10 1.6006305e-09 1.4010291e-09 -342.98683 0 1507461 -342.98683 -342.98683 3.6314147e-09 5.4712832e-09 3.3150502e-09 2.1079107e-09 -342.98683 0 Loop time of 0.454831 on 1 procs for 1015 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 = -342.986435867 -342.986829423 -342.986829423 Force two-norm initial, final = 0.291763 8.45968e-12 Force max component initial, final = 0.266085 6.7792e-12 Final line search alpha, max atom move = 1 6.7792e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36702 | 0.36702 | 0.36702 | 0.0 | 80.69 Neigh | 0.013515 | 0.013515 | 0.013515 | 0.0 | 2.97 Comm | 0.017507 | 0.017507 | 0.017507 | 0.0 | 3.85 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.05 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.19 Other | | 0.05569 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507461 -343.02773 -343.02773 -72.945616 109.05108 32.384661 -360.27259 -343.02773 0 1507500 -343.0287 -343.0287 14.817565 14.528694 11.479887 18.444115 -343.0287 0 1507600 -343.02876 -343.02876 -3.0436616 -5.5947591 0.13187128 -3.6680969 -343.02876 0 1507700 -343.02877 -343.02877 -0.24742355 0.14338294 -0.39060783 -0.49504577 -343.02877 0 1507800 -343.02877 -343.02877 -0.038060173 -0.22654271 0.0037115959 0.10865059 -343.02877 0 1507900 -343.02877 -343.02877 0.10725007 0.15537088 0.043247357 0.12313196 -343.02877 0 1508000 -343.02877 -343.02877 0.018136081 0.04614891 0.0014070273 0.0068523059 -343.02877 0 1508100 -343.02877 -343.02877 0.0073966444 0.015110688 0.004544915 0.0025343299 -343.02877 0 1508200 -343.02877 -343.02877 0.0013992103 0.0015782937 0.0012379568 0.0013813803 -343.02877 0 1508300 -343.02877 -343.02877 1.6271194e-06 1.2056074e-05 -1.6607142e-05 9.4324258e-06 -343.02877 0 1508400 -343.02877 -343.02877 -2.6264787e-07 -3.8860115e-07 -8.039239e-07 4.0458145e-07 -343.02877 0 1508444 -343.02877 -343.02877 -5.28709e-09 -8.6275318e-09 -1.642271e-08 9.188972e-09 -343.02877 0 Loop time of 0.450335 on 1 procs for 983 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 = -343.027734351 -343.028766941 -343.028766941 Force two-norm initial, final = 0.483072 2.80977e-11 Force max component initial, final = 0.446421 2.03476e-11 Final line search alpha, max atom move = 1 2.03476e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35905 | 0.35905 | 0.35905 | 0.0 | 79.73 Neigh | 0.017887 | 0.017887 | 0.017887 | 0.0 | 3.97 Comm | 0.017574 | 0.017574 | 0.017574 | 0.0 | 3.90 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.05 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.19 Other | | 0.05475 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 78 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 : 1508444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508444 -343.08682 -343.08682 -87.21869 167.68709 43.118826 -472.46198 -343.08682 0 1508500 -343.08848 -343.08848 13.169112 -13.370423 56.791391 -3.9136323 -343.08848 0 1508600 -343.08855 -343.08855 -0.26064303 2.8551285 -0.94242874 -2.6946288 -343.08855 0 1508700 -343.08855 -343.08855 -0.1112447 2.0256993 -1.1767055 -1.1827278 -343.08855 0 1508800 -343.08855 -343.08855 -0.12938762 -0.16841521 0.030895159 -0.2506428 -343.08855 0 1508894 -343.08855 -343.08855 -0.053297694 -0.047513081 -0.05791906 -0.054460941 -343.08855 0 Loop time of 0.228342 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 = -343.086817996 -343.088549647 -343.088549647 Force two-norm initial, final = 0.642167 0.000130222 Force max component initial, final = 0.585374 7.17529e-05 Final line search alpha, max atom move = 1 7.17529e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16982 | 0.16982 | 0.16982 | 0.0 | 74.37 Neigh | 0.021838 | 0.021838 | 0.021838 | 0.0 | 9.56 Comm | 0.0098608 | 0.0098608 | 0.0098608 | 0.0 | 4.32 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.20 Other | | 0.02629 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1508894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508894 -343.16275 -343.16275 -75.840981 250.91559 59.679464 -538.118 -343.16275 0 1508900 -343.16398 -343.16398 -222.9648 213.54126 -32.037578 -850.39807 -343.16398 0 1509000 -343.16501 -343.16501 5.6878429 1.7930492 4.4402855 10.830194 -343.16501 0 1509100 -343.16503 -343.16503 -0.68328957 -1.900159 0.18536761 -0.33507726 -343.16503 0 1509200 -343.16503 -343.16503 -0.077693372 0.11721819 0.045154203 -0.39545251 -343.16503 0 1509300 -343.16503 -343.16503 0.0055592176 0.0052816231 0.060780261 -0.049384232 -343.16503 0 1509400 -343.16503 -343.16503 -0.00041739083 0.00017887821 0.00016585237 -0.0015969031 -343.16503 0 1509500 -343.16503 -343.16503 -6.1923712e-06 -8.4333881e-06 -4.7603645e-06 -5.3833611e-06 -343.16503 0 1509596 -343.16503 -343.16503 7.3737355e-08 1.0563169e-07 3.56542e-08 7.9926172e-08 -343.16503 0 Loop time of 0.319791 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 = -343.162750945 -343.165027744 -343.165027744 Force two-norm initial, final = 0.759797 1.85352e-10 Force max component initial, final = 0.666633 1.30813e-10 Final line search alpha, max atom move = 1 1.30813e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24311 | 0.24311 | 0.24311 | 0.0 | 76.02 Neigh | 0.025975 | 0.025975 | 0.025975 | 0.0 | 8.12 Comm | 0.013199 | 0.013199 | 0.013199 | 0.0 | 4.13 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.04 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.17 Other | | 0.03683 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1509596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509596 -343.2534 -343.2534 -36.574195 357.86087 92.441956 -560.02541 -343.2534 0 1509600 -343.25397 -343.25397 325.89716 88.785985 488.54531 400.36017 -343.25397 0 1509700 -343.25593 -343.25593 5.5751929 4.6266848 6.4644782 5.6344157 -343.25593 0 1509800 -343.25596 -343.25596 -0.35858754 -0.5117277 0.57092045 -1.1349554 -343.25596 0 1509900 -343.25596 -343.25596 -0.55329209 -0.32852732 -0.85816202 -0.47318694 -343.25596 0 1510000 -343.25596 -343.25596 -0.002959002 0.018076783 0.047385487 -0.074339276 -343.25596 0 1510100 -343.25596 -343.25596 0.12521829 0.13830739 0.13268489 0.10466258 -343.25596 0 1510200 -343.25596 -343.25596 -0.0004712467 -0.0098596579 -0.0054153642 0.013861282 -343.25596 0 1510300 -343.25596 -343.25596 0.0057536637 -0.08870438 0.099585212 0.0063801589 -343.25596 0 1510400 -343.25596 -343.25596 1.306449e-05 -0.00010842601 6.1062874e-05 8.6556605e-05 -343.25596 0 1510477 -343.25596 -343.25596 -1.6510496e-07 6.7114378e-08 -3.8086802e-07 -1.8156124e-07 -343.25596 0 Loop time of 0.407533 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 = -343.253401842 -343.255960636 -343.255960636 Force two-norm initial, final = 0.851118 1.09903e-09 Force max component initial, final = 0.693686 4.7175e-10 Final line search alpha, max atom move = 1 4.7175e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31342 | 0.31342 | 0.31342 | 0.0 | 76.91 Neigh | 0.029096 | 0.029096 | 0.029096 | 0.0 | 7.14 Comm | 0.016604 | 0.016604 | 0.016604 | 0.0 | 4.07 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.04 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.17 Other | | 0.04753 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510477 -343.35649 -343.35649 10.652982 458.90629 131.32404 -558.27139 -343.35649 0 1510500 -343.35895 -343.35895 -95.028518 -136.26545 -96.054463 -52.76564 -343.35895 0 1510600 -343.35913 -343.35913 -14.056431 -0.33144013 -16.650141 -25.187711 -343.35913 0 1510700 -343.35915 -343.35915 0.12088072 0.30692013 0.30322483 -0.24750281 -343.35915 0 1510800 -343.35915 -343.35915 0.045011127 0.13242197 0.026835619 -0.024224212 -343.35915 0 1510900 -343.35915 -343.35915 -0.0018162763 0.0085088558 -0.016522304 0.0025646197 -343.35915 0 1511000 -343.35915 -343.35915 -8.9944048e-07 -1.2301761e-06 2.1646829e-05 -2.3114975e-05 -343.35915 0 1511100 -343.35915 -343.35915 -1.5415205e-06 -5.7736229e-07 -2.7158681e-06 -1.3313311e-06 -343.35915 0 1511188 -343.35915 -343.35915 -3.9887827e-09 -5.1489687e-09 -3.7882821e-09 -3.0290973e-09 -343.35915 0 Loop time of 0.484887 on 1 procs for 711 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.356486786 -343.359145596 -343.359145596 Force two-norm initial, final = 0.928131 1.04508e-11 Force max component initial, final = 0.691451 6.3744e-12 Final line search alpha, max atom move = 1 6.3744e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37328 | 0.37328 | 0.37328 | 0.0 | 76.98 Neigh | 0.024285 | 0.024285 | 0.024285 | 0.0 | 5.01 Comm | 0.042575 | 0.042575 | 0.042575 | 0.0 | 8.78 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.15 Other | | 0.0439 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1511188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511188 -343.46611 -343.46611 15.900895 491.56546 133.1228 -576.98557 -343.46611 0 1511200 -343.46852 -343.46852 -51.016868 -67.242846 -84.215372 -1.5923843 -343.46852 0 1511300 -343.469 -343.469 -3.8793106 -2.9072585 -1.2616517 -7.4690216 -343.469 0 1511400 -343.46902 -343.46902 -0.84971145 -0.75034572 -0.8433164 -0.95547225 -343.46902 0 1511500 -343.46902 -343.46902 -0.0023070222 0.050640693 0.042317237 -0.099878997 -343.46902 0 1511600 -343.46902 -343.46902 0.012155028 0.0064043856 0.014072583 0.015988117 -343.46902 0 1511700 -343.46902 -343.46902 1.0423919e-05 0.00013742968 1.1250095e-05 -0.00011740802 -343.46902 0 1511800 -343.46902 -343.46902 9.3002637e-08 -1.2459468e-06 4.9033498e-07 1.0346198e-06 -343.46902 0 1511900 -343.46902 -343.46902 1.6586667e-09 5.0317462e-09 -2.2887467e-09 2.2330007e-09 -343.46902 0 1511993 -343.46902 -343.46902 -4.3238067e-09 6.5916232e-09 -6.4510527e-09 -1.3111991e-08 -343.46902 0 Loop time of 0.380233 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 = -343.466110044 -343.46902306 -343.46902306 Force two-norm initial, final = 0.972282 2.00078e-11 Force max component initial, final = 0.714605 1.62464e-11 Final line search alpha, max atom move = 1 1.62464e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28772 | 0.28772 | 0.28772 | 0.0 | 75.67 Neigh | 0.027491 | 0.027491 | 0.027491 | 0.0 | 7.23 Comm | 0.016424 | 0.016424 | 0.016424 | 0.0 | 4.32 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.04 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.20 Other | | 0.04766 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1511993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511993 -343.57028 -343.57028 -20.479839 446.58676 97.19399 -605.22027 -343.57028 0 1512000 -343.57268 -343.57268 185.6894 411.66852 -81.008482 226.40817 -343.57268 0 1512100 -343.5735 -343.5735 -1.5007531 -4.7351484 -17.517648 17.750537 -343.5735 0 1512200 -343.57351 -343.57351 -1.2974993 -0.58102931 -0.65802714 -2.6534414 -343.57351 0 1512300 -343.57351 -343.57351 0.33533902 0.79825899 0.35406868 -0.14631062 -343.57351 0 1512400 -343.57351 -343.57351 0.1105478 0.066403127 0.17742715 0.087813126 -343.57351 0 1512500 -343.57351 -343.57351 0.071770067 -0.031111998 0.10927564 0.13714656 -343.57351 0 1512600 -343.57351 -343.57351 0.089079601 0.024398963 0.18809042 0.054749423 -343.57351 0 1512700 -343.57351 -343.57351 -0.00057065825 0.0057213541 -0.0058132141 -0.0016201147 -343.57351 0 1512741 -343.57351 -343.57351 0.0038015979 0.020027014 0.0086303953 -0.017252616 -343.57351 0 Loop time of 0.368964 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 = -343.570279952 -343.573507857 -343.573507857 Force two-norm initial, final = 0.960973 3.9269e-05 Force max component initial, final = 0.749571 2.47905e-05 Final line search alpha, max atom move = 1 2.47905e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28537 | 0.28537 | 0.28537 | 0.0 | 77.34 Neigh | 0.020642 | 0.020642 | 0.020642 | 0.0 | 5.59 Comm | 0.015366 | 0.015366 | 0.015366 | 0.0 | 4.16 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.05 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.20 Other | | 0.04667 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1512741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512741 -343.65469 -343.65469 1.3716835 449.308 98.724968 -543.91792 -343.65469 0 1512800 -343.65734 -343.65734 -8.5493283 -22.342973 10.385635 -13.690646 -343.65734 0 1512900 -343.65745 -343.65745 -1.4737337 2.0573273 -1.7977253 -4.680803 -343.65745 0 1513000 -343.65745 -343.65745 -0.53394962 -0.51230612 -0.16455597 -0.92498678 -343.65745 0 1513100 -343.65745 -343.65745 -1.2113185 -1.4587134 -1.1447875 -1.0304546 -343.65745 0 1513200 -343.65746 -343.65746 -0.48050683 -0.18203793 -0.89822026 -0.36126231 -343.65746 0 1513300 -343.65746 -343.65746 0.29616717 -0.27774181 -0.14502932 1.3112726 -343.65746 0 1513400 -343.65746 -343.65746 -0.45359599 -0.5179731 -0.52271759 -0.32009729 -343.65746 0 1513500 -343.65746 -343.65746 -0.013394399 0.092477439 -0.021150539 -0.1115101 -343.65746 0 1513600 -343.65746 -343.65746 -0.012185168 -0.015168657 -0.0033949505 -0.017991898 -343.65746 0 1513700 -343.65746 -343.65746 0.00010826954 0.00027524088 -0.00035742284 0.00040699058 -343.65746 0 1513745 -343.65746 -343.65746 3.5624882e-07 -1.8616553e-05 5.329364e-07 1.9152363e-05 -343.65746 0 Loop time of 0.467966 on 1 procs for 1004 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.654685996 -343.657455366 -343.657455366 Force two-norm initial, final = 0.901353 3.83779e-08 Force max component initial, final = 0.673642 2.37308e-08 Final line search alpha, max atom move = 1 2.37308e-08 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36014 | 0.36014 | 0.36014 | 0.0 | 76.96 Neigh | 0.029823 | 0.029823 | 0.029823 | 0.0 | 6.37 Comm | 0.019327 | 0.019327 | 0.019327 | 0.0 | 4.13 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.04 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.19 Other | | 0.0576 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 110 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513745 -343.71374 -343.71374 -0.84710265 306.15944 155.86193 -464.56267 -343.71374 0 1513800 -343.71583 -343.71583 17.726744 5.2817801 31.943572 15.954878 -343.71583 0 1513900 -343.71589 -343.71589 0.12348456 5.7443725 -1.2078833 -4.1660355 -343.71589 0 1514000 -343.71589 -343.71589 1.4116247 1.5389176 1.0804704 1.6154862 -343.71589 0 1514100 -343.71589 -343.71589 0.0042225428 0.0017878209 0.0087639488 0.0021158587 -343.71589 0 1514200 -343.71589 -343.71589 -0.00070467404 -6.5025544e-05 -0.0071123549 0.0050633584 -343.71589 0 1514300 -343.71589 -343.71589 -3.9555832e-07 3.1180368e-06 5.7887628e-07 -4.883588e-06 -343.71589 0 1514400 -343.71589 -343.71589 -2.79708e-08 -3.4104441e-07 -1.7190888e-08 2.743229e-07 -343.71589 0 1514500 -343.71589 -343.71589 -5.2445412e-10 1.5913372e-09 -4.3342732e-10 -2.7312723e-09 -343.71589 0 1514517 -343.71589 -343.71589 1.1155393e-09 -4.7989482e-11 4.2307374e-10 2.9715336e-09 -343.71589 0 Loop time of 0.346852 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 = -343.713739658 -343.715887477 -343.715887477 Force two-norm initial, final = 0.732334 5.02747e-12 Force max component initial, final = 0.575372 3.68168e-12 Final line search alpha, max atom move = 1 3.68168e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26782 | 0.26782 | 0.26782 | 0.0 | 77.21 Neigh | 0.022197 | 0.022197 | 0.022197 | 0.0 | 6.40 Comm | 0.014205 | 0.014205 | 0.014205 | 0.0 | 4.10 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.04 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.19 Other | | 0.04183 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1514517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514517 -343.75777 -343.75777 -86.496173 -35.747531 216.90339 -440.64438 -343.75777 0 1514600 -343.75985 -343.75985 -20.612155 -22.495902 -5.4434329 -33.897129 -343.75985 0 1514700 -343.75988 -343.75988 -0.17855404 -0.22613756 -0.46180484 0.15228029 -343.75988 0 1514800 -343.75989 -343.75989 0.47679433 0.19869566 0.91784162 0.31384571 -343.75989 0 1514900 -343.75989 -343.75989 -0.021690322 -0.39982264 0.21984112 0.11491056 -343.75989 0 1515000 -343.75989 -343.75989 -0.12903861 -0.18411783 -0.17643974 -0.026558259 -343.75989 0 1515100 -343.75989 -343.75989 -0.00038669868 -0.0003689207 -0.00036652358 -0.00042465175 -343.75989 0 1515159 -343.75989 -343.75989 3.4982078e-05 -4.1802825e-05 0.0001434383 3.3107632e-06 -343.75989 0 Loop time of 0.304249 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.757773436 -343.759885713 -343.759885713 Force two-norm initial, final = 0.627282 3.26904e-07 Force max component initial, final = 0.545745 1.77587e-07 Final line search alpha, max atom move = 1 1.77587e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23287 | 0.23287 | 0.23287 | 0.0 | 76.54 Neigh | 0.021393 | 0.021393 | 0.021393 | 0.0 | 7.03 Comm | 0.01258 | 0.01258 | 0.01258 | 0.0 | 4.13 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.06 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.19 Other | | 0.03666 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1515159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515159 -343.79661 -343.79661 -160.34977 -349.74814 237.94105 -369.24222 -343.79661 0 1515200 -343.79811 -343.79811 12.076692 15.526171 15.839712 4.864195 -343.79811 0 1515300 -343.79821 -343.79821 3.0270406 3.429545 1.34499 4.3065868 -343.79821 0 1515400 -343.79822 -343.79822 -2.3981709 0.65964271 -0.60422618 -7.2499291 -343.79822 0 1515500 -343.79822 -343.79822 2.4097029 0.70881013 2.5457302 3.9745684 -343.79822 0 1515600 -343.79822 -343.79822 -0.00019863171 0.00046311116 -0.00028457386 -0.00077443244 -343.79822 0 1515700 -343.79822 -343.79822 -1.5737271e-05 -9.934625e-05 -5.5906389e-05 0.00010804083 -343.79822 0 1515800 -343.79822 -343.79822 -8.0549642e-07 -6.1285222e-07 -1.3371508e-08 -1.7902655e-06 -343.79822 0 1515900 -343.79822 -343.79822 -4.740817e-08 -6.1729397e-08 -2.5569623e-08 -5.492549e-08 -343.79822 0 1515970 -343.79822 -343.79822 -1.5002949e-09 -1.2473413e-09 -1.0165993e-09 -2.2369443e-09 -343.79822 0 Loop time of 0.389708 on 1 procs for 811 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 = -343.796605998 -343.798217287 -343.798217287 Force two-norm initial, final = 0.706239 3.85944e-12 Force max component initial, final = 0.45726 2.77026e-12 Final line search alpha, max atom move = 1 2.77026e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29704 | 0.29704 | 0.29704 | 0.0 | 76.22 Neigh | 0.02646 | 0.02646 | 0.02646 | 0.0 | 6.79 Comm | 0.01655 | 0.01655 | 0.01655 | 0.0 | 4.25 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.05 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.20 Other | | 0.04867 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515970 -343.82138 -343.82138 -127.79902 -508.0568 253.17949 -128.51974 -343.82138 0 1516000 -343.8221 -343.8221 -3.713772 -3.0346234 -38.301585 30.194892 -343.8221 0 1516100 -343.82215 -343.82215 -5.2030494 -3.5945885 -9.0639191 -2.9506407 -343.82215 0 1516200 -343.82216 -343.82216 0.20480932 0.11315829 0.042454469 0.45881519 -343.82216 0 1516300 -343.82217 -343.82217 1.2955014 0.96708424 2.4559898 0.46343007 -343.82217 0 1516400 -343.82217 -343.82217 -0.14680295 -0.18488317 -0.22721341 -0.028312286 -343.82217 0 1516500 -343.82217 -343.82217 -0.03084329 0.010819832 -0.041902771 -0.061446931 -343.82217 0 1516600 -343.82217 -343.82217 -0.098534176 -0.2032528 0.053163075 -0.1455128 -343.82217 0 1516700 -343.82217 -343.82217 0.091169501 0.10996618 0.040923382 0.12261894 -343.82217 0 1516800 -343.82217 -343.82217 -0.00065886522 -0.0018225617 -0.00058987473 0.00043584075 -343.82217 0 1516900 -343.82217 -343.82217 8.6894286e-07 6.449239e-06 -1.9493765e-06 -1.8930339e-06 -343.82217 0 1516955 -343.82217 -343.82217 -2.9108496e-08 -1.0436419e-07 5.413984e-08 -3.7101142e-08 -343.82217 0 Loop time of 0.431321 on 1 procs for 985 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.821381683 -343.822165269 -343.822165269 Force two-norm initial, final = 0.724945 1.54252e-10 Force max component initial, final = 0.629057 1.29274e-10 Final line search alpha, max atom move = 1 1.29274e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34292 | 0.34292 | 0.34292 | 0.0 | 79.51 Neigh | 0.014369 | 0.014369 | 0.014369 | 0.0 | 3.33 Comm | 0.01735 | 0.01735 | 0.01735 | 0.0 | 4.02 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.05 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.20 Other | | 0.05561 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 1516955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516955 -343.8199 -343.8199 11.817988 -466.55095 302.14493 199.85999 -343.8199 0 1517000 -343.82086 -343.82086 -2.008644 -3.2524046 -3.0717018 0.29817442 -343.82086 0 1517100 -343.82089 -343.82089 1.7255417 2.8575256 2.2806 0.038499507 -343.82089 0 1517200 -343.82089 -343.82089 0.65339385 0.11118083 0.44459427 1.4044065 -343.82089 0 1517300 -343.82089 -343.82089 -0.15602345 -0.27958884 0.0076649532 -0.19614646 -343.82089 0 1517400 -343.82089 -343.82089 0.00076999952 0.0030046999 -0.0018440374 0.001149336 -343.82089 0 1517431 -343.82089 -343.82089 -0.00064720386 -0.0013225721 -0.0010421285 0.00042308905 -343.82089 0 Loop time of 0.229633 on 1 procs for 476 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 = -343.819897559 -343.82089459 -343.82089459 Force two-norm initial, final = 0.738501 3.53945e-06 Force max component initial, final = 0.5776 1.6384e-06 Final line search alpha, max atom move = 1 1.6384e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17376 | 0.17376 | 0.17376 | 0.0 | 75.67 Neigh | 0.016997 | 0.016997 | 0.016997 | 0.0 | 7.40 Comm | 0.0098174 | 0.0098174 | 0.0098174 | 0.0 | 4.28 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.04 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.20 Other | | 0.02852 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 1517431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517431 -343.79173 -343.79173 188.5961 -258.71779 357.29669 467.20942 -343.79173 0 1517500 -343.79405 -343.79405 -30.675285 -3.6133921 -64.978303 -23.43416 -343.79405 0 1517600 -343.79411 -343.79411 -0.92958528 -0.66287536 -0.9163191 -1.2095614 -343.79411 0 1517700 -343.79411 -343.79411 -5.4603327 -5.6465509 -4.5801578 -6.1542893 -343.79411 0 1517800 -343.79411 -343.79411 -0.050860539 -0.051188472 -0.009476478 -0.091916666 -343.79411 0 1517900 -343.79411 -343.79411 -0.0035754982 -0.0083079911 -0.010589457 0.0081709532 -343.79411 0 1518000 -343.79411 -343.79411 0.00043399993 0.00057979598 0.00011781528 0.00060438853 -343.79411 0 1518100 -343.79411 -343.79411 -1.4199894e-07 -8.1958416e-09 -1.8823641e-06 1.4645631e-06 -343.79411 0 1518200 -343.79411 -343.79411 7.7149634e-09 1.2261486e-08 -8.0410989e-09 1.8924503e-08 -343.79411 0 1518300 -343.79411 -343.79411 2.4538203e-09 1.5977636e-08 -2.6016892e-10 -8.3560059e-09 -343.79411 0 1518316 -343.79411 -343.79411 1.9064573e-10 -1.4535376e-09 5.38832e-10 1.4866428e-09 -343.79411 0 Loop time of 0.385426 on 1 procs for 885 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.791731227 -343.794111514 -343.794111514 Force two-norm initial, final = 0.815454 3.41425e-12 Force max component initial, final = 0.578427 1.84043e-12 Final line search alpha, max atom move = 1 1.84043e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2903 | 0.2903 | 0.2903 | 0.0 | 75.32 Neigh | 0.029377 | 0.029377 | 0.029377 | 0.0 | 7.62 Comm | 0.017007 | 0.017007 | 0.017007 | 0.0 | 4.41 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.05 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.19 Other | | 0.04781 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518316 -343.74445 -343.74445 329.49336 -52.287762 392.38614 648.3817 -343.74445 0 1518400 -343.74818 -343.74818 0.10578954 0.44007881 5.2558456 -5.3785558 -343.74818 0 1518500 -343.74824 -343.74824 -7.2965835 -7.0742137 -2.7614263 -12.05411 -343.74824 0 1518600 -343.74824 -343.74824 1.3492967 1.0167231 1.897087 1.1340798 -343.74824 0 1518700 -343.74824 -343.74824 0.03538285 0.048213037 0.033508068 0.024427445 -343.74824 0 1518800 -343.74824 -343.74824 0.0013067505 -0.00071688206 0.0030844183 0.0015527152 -343.74824 0 1518900 -343.74824 -343.74824 0.00093847181 0.0053351464 -0.0045735721 0.0020538412 -343.74824 0 1519000 -343.74824 -343.74824 0.00052653166 0.00055377182 0.00021696285 0.00080886032 -343.74824 0 1519100 -343.74824 -343.74824 5.5590333e-06 6.0382072e-06 4.3661113e-06 6.2727814e-06 -343.74824 0 1519134 -343.74824 -343.74824 4.2537948e-08 1.2229089e-07 1.4665998e-07 -1.4133702e-07 -343.74824 0 Loop time of 0.371065 on 1 procs for 818 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 = -343.744447302 -343.748238904 -343.748238904 Force two-norm initial, final = 0.969185 2.95665e-10 Force max component initial, final = 0.802873 1.81595e-10 Final line search alpha, max atom move = 1 1.81595e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28446 | 0.28446 | 0.28446 | 0.0 | 76.66 Neigh | 0.022597 | 0.022597 | 0.022597 | 0.0 | 6.09 Comm | 0.015818 | 0.015818 | 0.015818 | 0.0 | 4.26 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.04 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.20 Other | | 0.04731 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1519134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519134 -343.80528 -343.80528 -256.32122 -157.8728 -113.39054 -497.70033 -343.80528 0 1519200 -343.80745 -343.80745 19.350071 4.2262661 19.343666 34.480282 -343.80745 0 1519300 -343.8075 -343.8075 7.0941955 6.2482545 13.067719 1.966613 -343.8075 0 1519400 -343.80751 -343.80751 -1.0358251 -0.16178977 -0.074369748 -2.8713159 -343.80751 0 1519500 -343.80751 -343.80751 -0.031673093 -0.021877315 0.015837323 -0.088979286 -343.80751 0 1519537 -343.80751 -343.80751 0.006037777 0.0037377386 0.0087943424 0.00558125 -343.80751 0 Loop time of 0.209691 on 1 procs for 403 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.805280897 -343.807509559 -343.807509559 Force two-norm initial, final = 0.683956 1.38873e-05 Force max component initial, final = 0.616479 1.08905e-05 Final line search alpha, max atom move = 1 1.08905e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14836 | 0.14836 | 0.14836 | 0.0 | 70.75 Neigh | 0.026577 | 0.026577 | 0.026577 | 0.0 | 12.67 Comm | 0.0095065 | 0.0095065 | 0.0095065 | 0.0 | 4.53 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.04 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.17 Other | | 0.0248 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519537 -343.74849 -343.74849 382.95903 15.066003 446.29356 687.51753 -343.74849 0 1519600 -343.75245 -343.75245 11.194209 -3.1811281 26.822093 9.9416636 -343.75245 0 1519700 -343.75253 -343.75253 -1.2628427 -1.9393948 -4.9083025 3.0591693 -343.75253 0 1519800 -343.75253 -343.75253 0.25165844 -0.046441715 0.275685 0.52573203 -343.75253 0 1519900 -343.75253 -343.75253 -0.036582894 0.40135994 -0.47448847 -0.036620145 -343.75253 0 1520000 -343.75253 -343.75253 0.0085045009 0.010423165 0.012871259 0.0022190789 -343.75253 0 1520100 -343.75253 -343.75253 0.019661583 0.032097945 0.014971912 0.011914892 -343.75253 0 1520200 -343.75253 -343.75253 0.0069937882 0.0014607041 0.010748255 0.008772406 -343.75253 0 1520300 -343.75253 -343.75253 -0.00026547791 -0.0003036599 -0.00030483827 -0.00018793557 -343.75253 0 1520400 -343.75253 -343.75253 6.5354385e-08 7.3844413e-08 3.4927027e-08 8.7291714e-08 -343.75253 0 1520455 -343.75253 -343.75253 -9.8943855e-08 1.7875864e-08 -1.3952159e-07 -1.7518584e-07 -343.75253 0 Loop time of 0.412691 on 1 procs for 918 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 = -343.74848858 -343.752530778 -343.752530778 Force two-norm initial, final = 1.04392 2.82329e-10 Force max component initial, final = 0.851407 2.16962e-10 Final line search alpha, max atom move = 1 2.16962e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31327 | 0.31327 | 0.31327 | 0.0 | 75.91 Neigh | 0.028152 | 0.028152 | 0.028152 | 0.0 | 6.82 Comm | 0.017969 | 0.017969 | 0.017969 | 0.0 | 4.35 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.05 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.19 Other | | 0.05235 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520455 -343.68759 -343.68759 247.93172 -117.63433 294.28219 567.14731 -343.68759 0 1520500 -343.69034 -343.69034 -1.4180277 8.2355123 8.6857049 -21.1753 -343.69034 0 1520600 -343.69045 -343.69045 -0.68274537 -0.13793785 -0.49491381 -1.4153844 -343.69045 0 1520700 -343.69045 -343.69045 0.50252935 2.0495264 -0.77332731 0.23138894 -343.69045 0 1520800 -343.69045 -343.69045 0.40313027 0.3757814 0.89589152 -0.062282109 -343.69045 0 1520900 -343.69045 -343.69045 0.032187194 0.0057267399 0.070725849 0.020108993 -343.69045 0 1520948 -343.69045 -343.69045 0.0056572075 -0.014127685 0.02018522 0.010914088 -343.69045 0 Loop time of 0.247839 on 1 procs for 493 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 = -343.687591757 -343.690452528 -343.690452528 Force two-norm initial, final = 0.829826 3.38462e-05 Force max component initial, final = 0.702587 2.50059e-05 Final line search alpha, max atom move = 1 2.50059e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17931 | 0.17931 | 0.17931 | 0.0 | 72.35 Neigh | 0.026907 | 0.026907 | 0.026907 | 0.0 | 10.86 Comm | 0.011395 | 0.011395 | 0.011395 | 0.0 | 4.60 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.04 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.20 Other | | 0.02963 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520948 -343.62647 -343.62647 17.562189 -322.95433 38.693104 336.94779 -343.62647 0 1521000 -343.62757 -343.62757 -10.608104 -20.29973 -9.397835 -2.1267486 -343.62757 0 1521100 -343.62761 -343.62761 -4.603704 -11.274693 0.63990477 -3.176324 -343.62761 0 1521200 -343.62762 -343.62762 -0.69699669 -0.65851841 -1.7623865 0.3299148 -343.62762 0 1521300 -343.62762 -343.62762 -0.0022398109 -0.13048645 -0.32415572 0.44792273 -343.62762 0 1521400 -343.62762 -343.62762 0.031172135 0.059518999 0.1434846 -0.1094872 -343.62762 0 1521500 -343.62762 -343.62762 0.020632413 0.020205652 0.080131677 -0.038440092 -343.62762 0 1521600 -343.62762 -343.62762 -0.0028202644 0.0033717172 -0.030006262 0.018173751 -343.62762 0 1521700 -343.62762 -343.62762 0.0034873943 0.0041970333 0.0015938389 0.0046713106 -343.62762 0 1521800 -343.62762 -343.62762 7.5511759e-05 0.00011935129 0.00012379847 -1.6614481e-05 -343.62762 0 1521900 -343.62762 -343.62762 -7.8943384e-08 -2.9586099e-06 6.1104127e-06 -3.3886329e-06 -343.62762 0 1522000 -343.62762 -343.62762 2.4794149e-08 2.8946793e-08 -1.5706871e-08 6.1142525e-08 -343.62762 0 1522006 -343.62762 -343.62762 1.8575025e-08 1.5720244e-07 6.9127378e-08 -1.7060475e-07 -343.62762 0 Loop time of 0.484818 on 1 procs for 1058 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.626472296 -343.627616615 -343.627616615 Force two-norm initial, final = 0.59352 3.0171e-10 Force max component initial, final = 0.417511 2.11349e-10 Final line search alpha, max atom move = 1 2.11349e-10 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37573 | 0.37573 | 0.37573 | 0.0 | 77.50 Neigh | 0.02467 | 0.02467 | 0.02467 | 0.0 | 5.09 Comm | 0.020625 | 0.020625 | 0.020625 | 0.0 | 4.25 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.05 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.22 Other | | 0.06249 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1522006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522006 -343.56941 -343.56941 -134.29786 -420.61405 -147.11236 164.83284 -343.56941 0 1522100 -343.56974 -343.56974 1.772182 4.293114 -0.0045322048 1.0279643 -343.56974 0 1522200 -343.56974 -343.56974 3.45308 2.9185149 5.2791686 2.1615565 -343.56974 0 1522300 -343.56974 -343.56974 0.010746013 0.024313649 0.00023988364 0.0076845048 -343.56974 0 1522400 -343.56974 -343.56974 0.00018817275 0.00029599084 0.0013608555 -0.0010923281 -343.56974 0 1522500 -343.56974 -343.56974 2.1492083e-05 2.0187116e-05 2.0047303e-05 2.4241831e-05 -343.56974 0 1522527 -343.56974 -343.56974 3.2862542e-07 1.9386989e-07 8.4770715e-07 -5.5700778e-08 -343.56974 0 Loop time of 0.245095 on 1 procs for 521 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 = -343.569409377 -343.569743716 -343.569743716 Force two-norm initial, final = 0.591754 2.52959e-09 Force max component initial, final = 0.521192 1.05031e-09 Final line search alpha, max atom move = 1 1.05031e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18837 | 0.18837 | 0.18837 | 0.0 | 76.85 Neigh | 0.01442 | 0.01442 | 0.01442 | 0.0 | 5.88 Comm | 0.010366 | 0.010366 | 0.010366 | 0.0 | 4.23 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.06 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.19 Other | | 0.03133 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1522527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522527 -343.52117 -343.52117 -159.00895 -378.49533 -194.26185 95.730325 -343.52117 0 1522600 -343.52131 -343.52131 0.18082834 -1.9267197 1.5987868 0.87041789 -343.52131 0 1522700 -343.52132 -343.52132 0.25988843 0.43565822 0.18982004 0.15418702 -343.52132 0 1522800 -343.52132 -343.52132 0.079549954 0.045098139 0.15541209 0.038139635 -343.52132 0 1522900 -343.52132 -343.52132 0.0015072759 -0.013293822 -0.018221903 0.036037553 -343.52132 0 1523000 -343.52132 -343.52132 0.00480973 -0.008087771 0.0031371043 0.019379857 -343.52132 0 1523026 -343.52132 -343.52132 0.0026548035 0.0083142839 -0.00015117849 -0.00019869497 -343.52132 0 Loop time of 0.205857 on 1 procs for 499 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 = -343.521174769 -343.521315059 -343.521315059 Force two-norm initial, final = 0.541246 1.3447e-05 Force max component initial, final = 0.468944 1.03022e-05 Final line search alpha, max atom move = 1 1.03022e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16032 | 0.16032 | 0.16032 | 0.0 | 77.88 Neigh | 0.0092754 | 0.0092754 | 0.0092754 | 0.0 | 4.51 Comm | 0.008883 | 0.008883 | 0.008883 | 0.0 | 4.32 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.05 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.19 Other | | 0.02688 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523026 -343.48624 -343.48624 -104.82935 -254.84619 -144.75279 85.110949 -343.48624 0 1523100 -343.48632 -343.48632 8.7691443 13.161055 10.602257 2.5441206 -343.48632 0 1523200 -343.48632 -343.48632 0.061314777 0.059551185 0.078885391 0.045507754 -343.48632 0 1523300 -343.48632 -343.48632 0.053214054 0.051637208 0.10108923 0.0069157261 -343.48632 0 1523400 -343.48632 -343.48632 -0.0038100403 -0.0089179738 -7.9509866e-05 -0.0024326372 -343.48632 0 1523424 -343.48632 -343.48632 0.0016817254 0.013637607 -0.010464522 0.0018720905 -343.48632 0 Loop time of 0.154864 on 1 procs for 398 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 = -343.486238446 -343.486324984 -343.486324984 Force two-norm initial, final = 0.379103 4.25601e-05 Force max component initial, final = 0.315701 1.68952e-05 Final line search alpha, max atom move = 1 1.68952e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.122 | 0.122 | 0.122 | 0.0 | 78.78 Neigh | 0.0071468 | 0.0071468 | 0.0071468 | 0.0 | 4.61 Comm | 0.0063148 | 0.0063148 | 0.0063148 | 0.0 | 4.08 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.06 Modify | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.17 Other | | 0.01904 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1523424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523424 -343.46865 -343.46865 -41.393759 -114.66685 -72.658306 63.143882 -343.46865 0 1523500 -343.46869 -343.46869 -0.19488683 -0.11271425 -0.26273188 -0.20921436 -343.46869 0 1523600 -343.46869 -343.46869 -0.10389568 -0.09995068 0.031660913 -0.24339728 -343.46869 0 1523700 -343.46869 -343.46869 -0.041164276 -0.076636365 0.020648087 -0.067504551 -343.46869 0 1523800 -343.46869 -343.46869 0.01346247 0.0073570464 0.015194248 0.017836114 -343.46869 0 1523900 -343.46869 -343.46869 0.0027461683 -0.0065665048 0.0081744845 0.0066305252 -343.46869 0 1524000 -343.46869 -343.46869 0.00096166748 0.00033427242 0.00056939106 0.001981339 -343.46869 0 1524100 -343.46869 -343.46869 0.00036660537 6.450651e-05 0.00033549227 0.00069981731 -343.46869 0 1524200 -343.46869 -343.46869 -4.4960189e-07 -1.6393503e-05 1.8108379e-05 -3.0636821e-06 -343.46869 0 1524219 -343.46869 -343.46869 -2.1859893e-08 9.6481617e-07 -1.4301653e-06 3.997695e-07 -343.46869 0 Loop time of 0.336282 on 1 procs for 795 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.468652044 -343.468688848 -343.468688848 Force two-norm initial, final = 0.186547 6.45832e-09 Force max component initial, final = 0.142035 1.77151e-09 Final line search alpha, max atom move = 1 1.77151e-09 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26827 | 0.26827 | 0.26827 | 0.0 | 79.78 Neigh | 0.0067711 | 0.0067711 | 0.0067711 | 0.0 | 2.01 Comm | 0.013902 | 0.013902 | 0.013902 | 0.0 | 4.13 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.05 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.21 Other | | 0.04647 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1524219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524219 -343.4705 -343.4705 9.2859341 11.475884 7.7836628 8.5982553 -343.4705 0 1524300 -343.47051 -343.47051 0.34646886 -0.11439117 -0.4775476 1.6313453 -343.47051 0 1524400 -343.47051 -343.47051 0.080402409 0.15347254 0.046086534 0.041648153 -343.47051 0 1524500 -343.47051 -343.47051 0.1665973 0.091359438 0.20472658 0.20370587 -343.47051 0 1524600 -343.47051 -343.47051 -0.044769141 -0.013587249 -0.31231624 0.19159607 -343.47051 0 1524700 -343.47051 -343.47051 -0.0037434047 0.0028818462 -0.0077393907 -0.0063726697 -343.47051 0 1524800 -343.47051 -343.47051 -0.020414733 -0.018851706 -0.018971736 -0.023420757 -343.47051 0 1524900 -343.47051 -343.47051 -7.3449978e-05 0.00061331348 0.00025353629 -0.0010871997 -343.47051 0 1524980 -343.47051 -343.47051 1.194499e-06 3.8685438e-07 6.3119828e-07 2.5654443e-06 -343.47051 0 Loop time of 0.347689 on 1 procs for 761 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 = -343.470500047 -343.470513463 -343.470513463 Force two-norm initial, final = 0.0250986 4.58599e-09 Force max component initial, final = 0.0142143 3.17764e-09 Final line search alpha, max atom move = 1 3.17764e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27926 | 0.27926 | 0.27926 | 0.0 | 80.32 Neigh | 0.0040431 | 0.0040431 | 0.0040431 | 0.0 | 1.16 Comm | 0.014287 | 0.014287 | 0.014287 | 0.0 | 4.11 Output | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.21 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.23 Other | | 0.04857 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1524980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524980 -343.49149 -343.49149 63.571439 139.66408 87.975211 -36.924975 -343.49149 0 1525000 -343.49152 -343.49152 6.3967623 11.707504 2.2675358 5.215247 -343.49152 0 1525100 -343.49152 -343.49152 -0.44784011 -0.79175105 0.1372382 -0.68900748 -343.49152 0 1525200 -343.49152 -343.49152 -0.12567107 -0.2073002 0.1040581 -0.2737711 -343.49152 0 1525300 -343.49152 -343.49152 -0.084481983 -0.26029696 0.054674402 -0.047823394 -343.49152 0 1525400 -343.49152 -343.49152 0.00029342133 0.0038629587 8.1907858e-05 -0.0030646025 -343.49152 0 1525500 -343.49152 -343.49152 0.008066996 0.0078275775 0.0090316286 0.0073417819 -343.49152 0 1525600 -343.49152 -343.49152 -0.00045518236 -0.00060014241 -0.00037514688 -0.00039025779 -343.49152 0 1525700 -343.49152 -343.49152 -4.5334349e-07 3.5919663e-05 -2.0559525e-05 -1.6720168e-05 -343.49152 0 1525800 -343.49152 -343.49152 -2.3228635e-09 4.2356697e-09 1.1982026e-08 -2.3186286e-08 -343.49152 0 1525900 -343.49152 -343.49152 -2.6206447e-10 5.2278988e-09 -7.2694504e-09 1.2553582e-09 -343.49152 0 1526000 -343.49152 -343.49152 3.0472994e-09 1.2917193e-08 -2.7292285e-09 -1.0460665e-09 -343.49152 0 1526011 -343.49152 -343.49152 1.9493804e-09 3.1378465e-09 1.8645572e-09 8.457375e-10 -343.49152 0 Loop time of 0.482975 on 1 procs for 1031 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 = -343.49148767 -343.491517345 -343.491517345 Force two-norm initial, final = 0.210384 4.80645e-12 Force max component initial, final = 0.172993 3.88656e-12 Final line search alpha, max atom move = 1 3.88656e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39346 | 0.39346 | 0.39346 | 0.0 | 81.47 Neigh | 0.0017161 | 0.0017161 | 0.0017161 | 0.0 | 0.36 Comm | 0.019593 | 0.019593 | 0.019593 | 0.0 | 4.06 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.05 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.23 Other | | 0.06686 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1526011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526011 -343.52908 -343.52908 127.88247 278.58109 156.09816 -51.031826 -343.52908 0 1526100 -343.52915 -343.52915 0.54149829 1.0774914 0.27845937 0.26854415 -343.52915 0 1526200 -343.52915 -343.52915 -0.1774676 0.21517943 -0.45172887 -0.29585336 -343.52915 0 1526300 -343.52915 -343.52915 0.20432231 0.052432603 0.45324126 0.10729307 -343.52915 0 1526400 -343.52915 -343.52915 -0.0013716842 -0.0008411418 -0.0039837333 0.00070982247 -343.52915 0 1526500 -343.52915 -343.52915 -0.00060955929 -0.0025078174 0.00093872696 -0.00025958747 -343.52915 0 1526600 -343.52915 -343.52915 -2.7639803e-05 -1.4977138e-05 4.8872287e-06 -7.2829499e-05 -343.52915 0 1526644 -343.52915 -343.52915 -6.062299e-07 -1.0713611e-06 -1.7365315e-06 9.892029e-07 -343.52915 0 Loop time of 0.261905 on 1 procs for 633 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 = -343.529081047 -343.529151927 -343.529151927 Force two-norm initial, final = 0.401368 4.67131e-09 Force max component initial, final = 0.34508 2.15118e-09 Final line search alpha, max atom move = 1 2.15118e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21329 | 0.21329 | 0.21329 | 0.0 | 81.44 Neigh | 0.0026443 | 0.0026443 | 0.0026443 | 0.0 | 1.01 Comm | 0.010405 | 0.010405 | 0.010405 | 0.0 | 3.97 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.06 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.20 Other | | 0.03487 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1526644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526644 -343.57919 -343.57919 175.83247 392.58381 196.79655 -61.882941 -343.57919 0 1526700 -343.57931 -343.57931 -0.46127936 2.4195128 0.33927906 -4.14263 -343.57931 0 1526800 -343.57931 -343.57931 0.0042843575 -0.031879926 -0.066876239 0.11160924 -343.57931 0 1526900 -343.57931 -343.57931 -0.0083259792 -0.018487066 -0.012982505 0.0064916342 -343.57931 0 1527000 -343.57931 -343.57931 -8.3686217e-05 -0.0011768675 -0.00083618194 0.0017619908 -343.57931 0 1527100 -343.57931 -343.57931 1.0410202e-05 -5.6990118e-06 2.7134669e-05 9.7949479e-06 -343.57931 0 1527152 -343.57931 -343.57931 1.3846422e-06 6.5535672e-07 2.6769446e-06 8.2162526e-07 -343.57931 0 Loop time of 0.227535 on 1 procs for 508 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 = -343.579186354 -343.579306102 -343.579306102 Force two-norm initial, final = 0.550198 3.56998e-09 Force max component initial, final = 0.486353 3.3167e-09 Final line search alpha, max atom move = 1 3.3167e-09 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18453 | 0.18453 | 0.18453 | 0.0 | 81.10 Neigh | 0.0025697 | 0.0025697 | 0.0025697 | 0.0 | 1.13 Comm | 0.0090806 | 0.0090806 | 0.0090806 | 0.0 | 3.99 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.06 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.21 Other | | 0.03076 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1527152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527152 -343.63757 -343.63757 127.73014 400.68101 126.82238 -144.31298 -343.63757 0 1527200 -343.6379 -343.6379 -2.5963114 6.9748375 -3.4012055 -11.362566 -343.6379 0 1527300 -343.63791 -343.63791 -2.306916 -3.4991299 -2.7897745 -0.63184374 -343.63791 0 1527400 -343.63791 -343.63791 0.010919141 -0.71534811 0.47675836 0.27134718 -343.63791 0 1527500 -343.63791 -343.63791 0.057260505 0.1506223 -0.10381729 0.1249765 -343.63791 0 1527585 -343.63791 -343.63791 -0.039119738 -0.12851385 -0.027194666 0.038349302 -343.63791 0 Loop time of 0.1971 on 1 procs for 433 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.637573295 -343.637908484 -343.637908484 Force two-norm initial, final = 0.554159 0.000173187 Force max component initial, final = 0.496465 0.000159206 Final line search alpha, max atom move = 1 0.000159206 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15032 | 0.15032 | 0.15032 | 0.0 | 76.26 Neigh | 0.014622 | 0.014622 | 0.014622 | 0.0 | 7.42 Comm | 0.0081201 | 0.0081201 | 0.0081201 | 0.0 | 4.12 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.07 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.17 Other | | 0.02357 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1527585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527585 -343.69883 -343.69883 -48.897809 257.64148 -78.147929 -326.18698 -343.69883 0 1527600 -343.69984 -343.69984 43.081306 29.258924 -5.3475329 105.33253 -343.69984 0 1527700 -343.69997 -343.69997 0.17767747 -0.29853456 -0.056779304 0.88834626 -343.69997 0 1527800 -343.69998 -343.69998 0.3757872 -0.39630937 0.79341054 0.73026043 -343.69998 0 1527900 -343.69998 -343.69998 -0.16737751 -0.23110624 0.15498111 -0.4260074 -343.69998 0 1528000 -343.69998 -343.69998 -0.022604582 -0.0052785595 -0.050205047 -0.012330138 -343.69998 0 1528100 -343.69998 -343.69998 0.0013915135 0.0030181028 0.00031432261 0.00084211518 -343.69998 0 1528200 -343.69998 -343.69998 -2.6319135e-06 0.00018315702 -0.00016193636 -2.9116395e-05 -343.69998 0 1528300 -343.69998 -343.69998 1.5238878e-08 3.7088437e-06 -4.1780226e-06 5.1489554e-07 -343.69998 0 1528399 -343.69998 -343.69998 -2.3415434e-09 -1.1405374e-09 -2.1875252e-09 -3.6965675e-09 -343.69998 0 Loop time of 0.352721 on 1 procs for 814 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 = -343.698830855 -343.699979963 -343.699979963 Force two-norm initial, final = 0.539204 7.5535e-12 Force max component initial, final = 0.404211 4.5815e-12 Final line search alpha, max atom move = 1 4.5815e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27414 | 0.27414 | 0.27414 | 0.0 | 77.72 Neigh | 0.018383 | 0.018383 | 0.018383 | 0.0 | 5.21 Comm | 0.014655 | 0.014655 | 0.014655 | 0.0 | 4.15 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.05 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.18 Other | | 0.04475 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1528399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528399 -343.7565 -343.7565 -272.85024 39.252863 -324.44564 -533.35793 -343.7565 0 1528400 -343.75662 -343.75662 96.011986 294.74679 25.219225 -31.93006 -343.75662 0 1528500 -343.75911 -343.75911 13.452601 9.3501084 27.267877 3.7398162 -343.75911 0 1528600 -343.75914 -343.75914 2.3955138 4.4299352 0.82074901 1.9358572 -343.75914 0 1528700 -343.75914 -343.75914 0.28525778 0.32462077 0.26526154 0.26589102 -343.75914 0 1528800 -343.75914 -343.75914 -0.11603986 -0.13391098 -0.067655634 -0.14655296 -343.75914 0 1528900 -343.75914 -343.75914 -0.0024698513 -0.001879576 -0.003371634 -0.0021583438 -343.75914 0 1528973 -343.75914 -343.75914 -2.9819095e-05 -8.0875239e-06 -0.00017147604 9.0106276e-05 -343.75914 0 Loop time of 0.253173 on 1 procs for 574 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 = -343.756503243 -343.759144699 -343.759144699 Force two-norm initial, final = 0.798695 2.45328e-07 Force max component initial, final = 0.660912 2.12491e-07 Final line search alpha, max atom move = 1 2.12491e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18794 | 0.18794 | 0.18794 | 0.0 | 74.23 Neigh | 0.022722 | 0.022722 | 0.022722 | 0.0 | 8.98 Comm | 0.011254 | 0.011254 | 0.011254 | 0.0 | 4.45 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.04 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.19 Other | | 0.03068 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528973 -343.80593 -343.80593 -368.30045 -43.473 -449.92476 -611.5036 -343.80593 0 1529000 -343.80907 -343.80907 -9.5849762 -16.078052 -13.292589 0.61571203 -343.80907 0 1529100 -343.80926 -343.80926 -10.762381 -21.207143 -4.5488329 -6.5311653 -343.80926 0 1529200 -343.80928 -343.80928 -0.6629241 -0.17450782 -1.6940093 -0.12025519 -343.80928 0 1529300 -343.80929 -343.80929 0.037395154 2.1472866 -0.67875185 -1.3563492 -343.80929 0 1529400 -343.80929 -343.80929 -0.019786663 -0.094197469 -0.016643878 0.05148136 -343.80929 0 1529500 -343.80929 -343.80929 -0.045252934 -0.084599118 -0.027103898 -0.024055786 -343.80929 0 1529600 -343.80929 -343.80929 0.00047640567 0.003642658 -2.0281929e-05 -0.002193159 -343.80929 0 1529631 -343.80929 -343.80929 0.0082398982 0.018390087 0.0057247007 0.00060490667 -343.80929 0 Loop time of 0.304168 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 = -343.805929141 -343.809285673 -343.809285673 Force two-norm initial, final = 0.966373 2.98542e-05 Force max component initial, final = 0.757568 2.27704e-05 Final line search alpha, max atom move = 1 2.27704e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22562 | 0.22562 | 0.22562 | 0.0 | 74.18 Neigh | 0.027205 | 0.027205 | 0.027205 | 0.0 | 8.94 Comm | 0.013293 | 0.013293 | 0.013293 | 0.0 | 4.37 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.05 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.18 Other | | 0.03734 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1529631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529631 -343.84185 -343.84185 -296.23242 84.465663 -443.78347 -529.37946 -343.84185 0 1529700 -343.84447 -343.84447 -20.508447 -44.827665 -2.6803206 -14.017355 -343.84447 0 1529800 -343.84449 -343.84449 1.075935 1.3259405 0.64234856 1.2595159 -343.84449 0 1529900 -343.84449 -343.84449 0.18822076 0.89639848 -0.19116367 -0.14057254 -343.84449 0 1530000 -343.8445 -343.8445 -0.001022772 0.0059965324 -0.018526838 0.0094619896 -343.8445 0 1530100 -343.8445 -343.8445 0.00080014311 0.00096980701 0.00045985539 0.00097076694 -343.8445 0 1530200 -343.8445 -343.8445 -1.0310016e-05 -8.0365904e-05 6.0042612e-05 -1.0606757e-05 -343.8445 0 1530300 -343.8445 -343.8445 -1.6010217e-09 2.0309495e-07 -1.2471469e-08 -1.9542655e-07 -343.8445 0 1530400 -343.8445 -343.8445 1.7528242e-08 1.2932747e-07 3.1833834e-09 -7.992613e-08 -343.8445 0 1530419 -343.8445 -343.8445 -5.8357259e-08 -6.9320109e-08 -4.557817e-08 -6.0173497e-08 -343.8445 0 Loop time of 0.38265 on 1 procs for 788 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.841854398 -343.844495073 -343.844495073 Force two-norm initial, final = 0.881889 1.27214e-10 Force max component initial, final = 0.655619 8.57998e-11 Final line search alpha, max atom move = 1 8.57998e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29534 | 0.29534 | 0.29534 | 0.0 | 77.18 Neigh | 0.021766 | 0.021766 | 0.021766 | 0.0 | 5.69 Comm | 0.015421 | 0.015421 | 0.015421 | 0.0 | 4.03 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.05 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.19 Other | | 0.04921 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1530419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530419 -343.85722 -343.85722 -150.97293 310.57398 -400.20626 -363.2865 -343.85722 0 1530500 -343.85866 -343.85866 0.347777 -0.42695891 0.67079644 0.79949349 -343.85866 0 1530600 -343.85869 -343.85869 -0.31194453 -0.2643723 -0.66627021 -0.0051910934 -343.85869 0 1530700 -343.85869 -343.85869 -0.018550533 -1.8654274 0.7683346 1.0414412 -343.85869 0 1530800 -343.85869 -343.85869 -0.011892835 -0.044601271 -0.017572789 0.026495554 -343.85869 0 1530900 -343.85869 -343.85869 0.0010262199 -0.0065568443 -0.0004418044 0.010077309 -343.85869 0 1530961 -343.85869 -343.85869 -0.00069249395 -0.00084602751 -0.0003695904 -0.00086186394 -343.85869 0 Loop time of 0.287843 on 1 procs for 542 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 = -343.857220793 -343.858688659 -343.858688659 Force two-norm initial, final = 0.782469 1.7963e-06 Force max component initial, final = 0.495516 1.06716e-06 Final line search alpha, max atom move = 1 1.06716e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21927 | 0.21927 | 0.21927 | 0.0 | 76.18 Neigh | 0.020082 | 0.020082 | 0.020082 | 0.0 | 6.98 Comm | 0.012207 | 0.012207 | 0.012207 | 0.0 | 4.24 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.04 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.19 Other | | 0.03564 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530961 -343.84606 -343.84606 31.02936 533.82067 -350.21731 -90.515279 -343.84606 0 1531000 -343.84677 -343.84677 -2.2193346 -3.0648089 -2.7723 -0.82089492 -343.84677 0 1531100 -343.84679 -343.84679 -1.6022625 -3.7802638 0.66376091 -1.6902845 -343.84679 0 1531200 -343.8468 -343.8468 -2.1767021 -3.6996178 1.5365688 -4.3670574 -343.8468 0 1531300 -343.8468 -343.8468 -1.9990899 -3.1581105 -2.2961362 -0.54302309 -343.8468 0 1531400 -343.8468 -343.8468 0.057177643 -0.1625535 0.14829079 0.18579564 -343.8468 0 1531500 -343.8468 -343.8468 0.11195172 0.10195022 0.22364638 0.010258552 -343.8468 0 1531600 -343.8468 -343.8468 0.0076766955 0.0054516479 -0.015079768 0.032658206 -343.8468 0 1531700 -343.8468 -343.8468 0.00022244408 -5.4725741e-05 1.0561022e-05 0.00071149696 -343.8468 0 1531762 -343.8468 -343.8468 6.7010009e-06 4.917326e-05 -2.554978e-05 -3.5204771e-06 -343.8468 0 Loop time of 0.39558 on 1 procs for 801 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.846061784 -343.846800787 -343.846800787 Force two-norm initial, final = 0.801657 8.82302e-08 Force max component initial, final = 0.660867 6.08387e-08 Final line search alpha, max atom move = 1 6.08387e-08 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30362 | 0.30362 | 0.30362 | 0.0 | 76.75 Neigh | 0.022553 | 0.022553 | 0.022553 | 0.0 | 5.70 Comm | 0.018648 | 0.018648 | 0.018648 | 0.0 | 4.71 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.06 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.21 Other | | 0.04969 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 83 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 : 1531762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531762 -343.80906 -343.80906 165.51629 563.42632 -304.19383 237.31638 -343.80906 0 1531800 -343.81033 -343.81033 -6.964653 33.234866 -3.2336516 -50.895173 -343.81033 0 1531900 -343.81037 -343.81037 -2.5324985 -3.7479467 -1.0035432 -2.8460058 -343.81037 0 1532000 -343.81038 -343.81038 0.60329453 -1.0602375 4.3344174 -1.4642963 -343.81038 0 1532100 -343.81039 -343.81039 -0.14179774 0.23182182 -0.17767556 -0.47953949 -343.81039 0 1532200 -343.81039 -343.81039 0.026902243 0.020088666 0.047788561 0.012829501 -343.81039 0 1532300 -343.81039 -343.81039 0.012385832 -0.0064377561 -0.0030663569 0.046661608 -343.81039 0 1532400 -343.81039 -343.81039 0.0098829122 0.008713001 -0.011811611 0.032747347 -343.81039 0 1532500 -343.81039 -343.81039 0.004369866 0.0036352224 0.0038512972 0.0056230784 -343.81039 0 1532600 -343.81039 -343.81039 -4.5128743e-07 2.7896199e-07 -4.9884499e-07 -1.1339793e-06 -343.81039 0 1532700 -343.81039 -343.81039 -1.1319796e-07 -1.4062715e-07 -1.2192265e-07 -7.7044097e-08 -343.81039 0 1532800 -343.81039 -343.81039 2.0779239e-09 3.1884444e-09 3.5312274e-09 -4.8590022e-10 -343.81039 0 1532826 -343.81039 -343.81039 -5.5982146e-10 1.2862393e-09 -3.8324842e-09 8.6678052e-10 -343.81039 0 Loop time of 0.498941 on 1 procs for 1064 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 = -343.809061414 -343.810391429 -343.810391429 Force two-norm initial, final = 0.853979 5.31025e-12 Force max component initial, final = 0.697538 4.74781e-12 Final line search alpha, max atom move = 1 4.74781e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39001 | 0.39001 | 0.39001 | 0.0 | 78.17 Neigh | 0.027222 | 0.027222 | 0.027222 | 0.0 | 5.46 Comm | 0.020165 | 0.020165 | 0.020165 | 0.0 | 4.04 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.06 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.19 Other | | 0.06032 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1532826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532826 -343.75707 -343.75707 202.90998 394.61646 -259.27852 473.392 -343.75707 0 1532900 -343.75959 -343.75959 3.0269342 2.2621148 -1.6768998 8.4955877 -343.75959 0 1533000 -343.75963 -343.75963 1.1759434 1.9144692 0.43702518 1.176336 -343.75963 0 1533100 -343.75963 -343.75963 0.14458021 1.1728233 -0.2219633 -0.51711941 -343.75963 0 1533200 -343.75963 -343.75963 0.017492366 0.027342806 0.034598488 -0.0094641949 -343.75963 0 1533300 -343.75963 -343.75963 -1.7507042e-05 -2.0073637e-05 -1.4318299e-05 -1.8129192e-05 -343.75963 0 1533400 -343.75963 -343.75963 -4.170611e-09 1.9594624e-09 5.0465223e-09 -1.9517818e-08 -343.75963 0 1533427 -343.75963 -343.75963 -6.962874e-08 -4.7287305e-08 -7.6046346e-08 -8.5552569e-08 -343.75963 0 Loop time of 0.275684 on 1 procs for 601 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 = -343.757069914 -343.759629537 -343.759629537 Force two-norm initial, final = 0.848619 1.53559e-10 Force max component initial, final = 0.586161 1.05932e-10 Final line search alpha, max atom move = 1 1.05932e-10 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21178 | 0.21178 | 0.21178 | 0.0 | 76.82 Neigh | 0.018948 | 0.018948 | 0.018948 | 0.0 | 6.87 Comm | 0.011502 | 0.011502 | 0.011502 | 0.0 | 4.17 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.04 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.19 Other | | 0.03282 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1533427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533427 -343.69785 -343.69785 132.66761 64.662387 -199.94915 533.28959 -343.69785 0 1533500 -343.70055 -343.70055 -1.8701064 -5.4439733 -6.7386337 6.5722879 -343.70055 0 1533600 -343.70058 -343.70058 -2.5274409 -0.87818403 -3.9661416 -2.7379971 -343.70058 0 1533700 -343.70058 -343.70058 0.2303511 0.35989264 0.15004383 0.18111683 -343.70058 0 1533800 -343.70058 -343.70058 -0.015534958 -0.0019729072 -0.047489805 0.0028578385 -343.70058 0 1533900 -343.70058 -343.70058 0.0038418012 -0.0014893693 0.0029130686 0.010101704 -343.70058 0 1533921 -343.70058 -343.70058 0.00026322305 -0.00016934 0.00043949815 0.000519511 -343.70058 0 Loop time of 0.23958 on 1 procs for 494 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.697847063 -343.700584444 -343.700584444 Force two-norm initial, final = 0.738598 1.46799e-06 Force max component initial, final = 0.660448 6.43268e-07 Final line search alpha, max atom move = 1 6.43268e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17915 | 0.17915 | 0.17915 | 0.0 | 74.78 Neigh | 0.022647 | 0.022647 | 0.022647 | 0.0 | 9.45 Comm | 0.010095 | 0.010095 | 0.010095 | 0.0 | 4.21 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.05 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.19 Other | | 0.02713 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1533921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533921 -343.62089 -343.62089 39.834734 -307.97768 -131.70856 559.19043 -343.62089 0 1534000 -343.62363 -343.62363 30.90306 58.962702 20.136921 13.609559 -343.62363 0 1534100 -343.62368 -343.62368 6.1188339 4.93034 0.46093269 12.965229 -343.62368 0 1534200 -343.62368 -343.62368 -0.31038419 -0.13245003 -0.26542643 -0.53327612 -343.62368 0 1534300 -343.62368 -343.62368 -0.0025828828 0.013712626 -0.034327302 0.012866028 -343.62368 0 1534400 -343.62368 -343.62368 -0.00068723148 0.0059734265 0.0085283031 -0.016563424 -343.62368 0 1534500 -343.62368 -343.62368 0.00033451669 0.00016265281 0.00046661357 0.00037428369 -343.62368 0 1534600 -343.62368 -343.62368 -3.4438228e-07 -3.9618775e-06 -2.8414698e-06 5.7702005e-06 -343.62368 0 1534700 -343.62368 -343.62368 -3.9288225e-08 -2.061521e-08 -2.291139e-08 -7.4338075e-08 -343.62368 0 1534800 -343.62368 -343.62368 -1.219342e-09 -4.0437506e-09 1.9988626e-09 -1.6131378e-09 -343.62368 0 1534877 -343.62368 -343.62368 3.5593773e-09 1.8322039e-09 1.4265982e-10 8.7032683e-09 -343.62368 0 Loop time of 0.470709 on 1 procs for 956 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 = -343.620892284 -343.623676824 -343.623676824 Force two-norm initial, final = 0.833879 1.11182e-11 Force max component initial, final = 0.692591 1.07756e-11 Final line search alpha, max atom move = 1 1.07756e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35419 | 0.35419 | 0.35419 | 0.0 | 75.25 Neigh | 0.036654 | 0.036654 | 0.036654 | 0.0 | 7.79 Comm | 0.020376 | 0.020376 | 0.020376 | 0.0 | 4.33 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.04 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.20 Other | | 0.05833 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 130 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534877 -343.51887 -343.51887 -8.3719452 -538.66594 -100.09128 613.64139 -343.51887 0 1534900 -343.52196 -343.52196 1.0791118 -0.99701709 10.798372 -6.5640199 -343.52196 0 1535000 -343.52215 -343.52215 -0.95116112 -0.60754985 -1.2302301 -1.0157034 -343.52215 0 1535100 -343.52215 -343.52215 -0.229237 -0.053728075 -0.10672606 -0.52725686 -343.52215 0 1535200 -343.52215 -343.52215 0.026542257 0.051156063 0.018853409 0.0096172996 -343.52215 0 1535300 -343.52215 -343.52215 2.1098356e-06 -7.4016805e-05 -0.00014346856 0.00022381487 -343.52215 0 1535400 -343.52215 -343.52215 2.6095068e-08 -7.8957729e-07 5.6446361e-07 3.0339889e-07 -343.52215 0 1535500 -343.52215 -343.52215 1.37817e-10 -5.6460946e-10 4.300012e-09 -3.3219515e-09 -343.52215 0 1535584 -343.52215 -343.52215 -1.9030505e-09 -2.0725598e-09 -1.6783273e-09 -1.9582645e-09 -343.52215 0 Loop time of 0.32683 on 1 procs for 707 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 = -343.518870207 -343.522154833 -343.522154833 Force two-norm initial, final = 1.04269 4.41026e-12 Force max component initial, final = 0.760029 2.5684e-12 Final line search alpha, max atom move = 1 2.5684e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24967 | 0.24967 | 0.24967 | 0.0 | 76.39 Neigh | 0.022148 | 0.022148 | 0.022148 | 0.0 | 6.78 Comm | 0.013776 | 0.013776 | 0.013776 | 0.0 | 4.21 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.05 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.21 Other | | 0.0404 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1535584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535584 -343.4027 -343.4027 -23.271467 -603.31209 -119.01675 652.51444 -343.4027 0 1535600 -343.40577 -343.40577 -20.646278 -13.191732 4.935795 -53.682897 -343.40577 0 1535700 -343.4062 -343.4062 -3.1002212 -0.67752029 -5.3824775 -3.2406658 -343.4062 0 1535800 -343.40623 -343.40623 -0.4512625 -0.18851743 -0.17067192 -0.99459816 -343.40623 0 1535900 -343.40623 -343.40623 -0.18667345 0.43289129 -0.46646015 -0.52645149 -343.40623 0 1536000 -343.40623 -343.40623 -0.0031614644 -0.027408418 -0.016144054 0.034068078 -343.40623 0 1536100 -343.40623 -343.40623 7.3309333e-08 6.1281284e-06 4.3081703e-05 -4.8989903e-05 -343.40623 0 1536200 -343.40623 -343.40623 -1.8896235e-08 -3.3605823e-07 -1.7219637e-06 2.0013332e-06 -343.40623 0 1536300 -343.40623 -343.40623 -3.4479609e-08 -6.573414e-09 -3.2966384e-08 -6.3899028e-08 -343.40623 0 1536400 -343.40623 -343.40623 -2.2974719e-09 8.9050105e-10 -4.6542087e-09 -3.1287081e-09 -343.40623 0 1536438 -343.40623 -343.40623 -3.7803052e-09 -7.948987e-09 -2.9368916e-09 -4.5503699e-10 -343.40623 0 Loop time of 0.415235 on 1 procs for 854 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 = -343.40269603 -343.406228107 -343.406228107 Force two-norm initial, final = 1.13329 1.06619e-11 Force max component initial, final = 0.808151 9.8507e-12 Final line search alpha, max atom move = 1 9.8507e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31453 | 0.31453 | 0.31453 | 0.0 | 75.75 Neigh | 0.032242 | 0.032242 | 0.032242 | 0.0 | 7.76 Comm | 0.017415 | 0.017415 | 0.017415 | 0.0 | 4.19 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.04 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.17 Other | | 0.05016 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536438 -343.28851 -343.28851 -14.62089 -571.44198 -126.99457 654.57387 -343.28851 0 1536500 -343.29179 -343.29179 6.3875884 34.068721 13.189285 -28.095241 -343.29179 0 1536600 -343.29188 -343.29188 0.7530053 0.74682086 -0.050444703 1.5626397 -343.29188 0 1536700 -343.29188 -343.29188 0.2367404 0.21418385 0.22127402 0.27476333 -343.29188 0 1536800 -343.29188 -343.29188 0.00077175659 0.021263255 -0.018565801 -0.00038218382 -343.29188 0 1536812 -343.29188 -343.29188 -0.0011812342 0.010227146 -0.0019322276 -0.011838621 -343.29188 0 Loop time of 0.202427 on 1 procs for 374 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 = -343.28850653 -343.2918841 -343.2918841 Force two-norm initial, final = 1.10984 4.09873e-05 Force max component initial, final = 0.810692 1.4656e-05 Final line search alpha, max atom move = 1 1.4656e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14248 | 0.14248 | 0.14248 | 0.0 | 70.39 Neigh | 0.028492 | 0.028492 | 0.028492 | 0.0 | 14.08 Comm | 0.0092518 | 0.0092518 | 0.0092518 | 0.0 | 4.57 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.05 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.18 Other | | 0.02172 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536812 -343.18561 -343.18561 41.995949 -448.14334 -96.887935 671.01912 -343.18561 0 1536900 -343.18884 -343.18884 -2.4117787 -22.019462 39.194932 -24.410806 -343.18884 0 1537000 -343.18891 -343.18891 9.3880428 4.6041234 7.8676091 15.692396 -343.18891 0 1537100 -343.18892 -343.18892 -0.052333938 -0.024854383 -0.080038559 -0.052108871 -343.18892 0 1537200 -343.18892 -343.18892 -0.0018702481 -0.0001000523 -0.010003728 0.0044930357 -343.18892 0 1537212 -343.18892 -343.18892 0.0031659017 0.026565204 -0.02833764 0.011270141 -343.18892 0 Loop time of 0.223114 on 1 procs for 400 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 = -343.185614317 -343.18891821 -343.18891821 Force two-norm initial, final = 1.03084 5.9854e-05 Force max component initial, final = 0.831077 3.5097e-05 Final line search alpha, max atom move = 1 3.5097e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15473 | 0.15473 | 0.15473 | 0.0 | 69.35 Neigh | 0.034858 | 0.034858 | 0.034858 | 0.0 | 15.62 Comm | 0.010134 | 0.010134 | 0.010134 | 0.0 | 4.54 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.04 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.17 Other | | 0.02293 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1537212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537212 -343.0976 -343.0976 92.724999 -321.37156 -61.036462 660.58302 -343.0976 0 1537300 -343.10063 -343.10063 -2.7190755 -11.183167 -1.6937274 4.7196681 -343.10063 0 1537400 -343.10068 -343.10068 1.6613566 1.2165022 1.1441195 2.6234482 -343.10068 0 1537500 -343.10069 -343.10069 0.059736969 0.1895241 -0.84950001 0.83918682 -343.10069 0 1537600 -343.10069 -343.10069 -0.19112697 -0.028600748 -0.19504006 -0.34974012 -343.10069 0 1537700 -343.10069 -343.10069 0.010704139 0.0057090559 0.0021775425 0.024225817 -343.10069 0 1537800 -343.10069 -343.10069 -0.0038466053 -0.0058524683 -0.0045886735 -0.0010986742 -343.10069 0 1537900 -343.10069 -343.10069 -0.0046663602 -0.020828 0.0027493036 0.0040796157 -343.10069 0 1538000 -343.10069 -343.10069 -9.275158e-07 1.1341721e-06 -3.228167e-06 -6.8855249e-07 -343.10069 0 1538100 -343.10069 -343.10069 -4.442602e-08 -5.4392571e-08 -3.4947198e-08 -4.3938292e-08 -343.10069 0 1538200 -343.10069 -343.10069 3.5849311e-08 -1.4820098e-09 5.8115922e-08 5.0914021e-08 -343.10069 0 1538300 -343.10069 -343.10069 2.3928993e-09 1.5499266e-09 5.041685e-09 5.8708643e-10 -343.10069 0 1538317 -343.10069 -343.10069 3.9006515e-09 3.532724e-09 5.747352e-09 2.4218784e-09 -343.10069 0 Loop time of 0.49805 on 1 procs for 1105 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 = -343.097601882 -343.100689966 -343.100689966 Force two-norm initial, final = 0.938595 9.0921e-12 Force max component initial, final = 0.818216 7.11932e-12 Final line search alpha, max atom move = 1 7.11932e-12 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39462 | 0.39462 | 0.39462 | 0.0 | 79.23 Neigh | 0.024574 | 0.024574 | 0.024574 | 0.0 | 4.93 Comm | 0.019781 | 0.019781 | 0.019781 | 0.0 | 3.97 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.04 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.18 Other | | 0.05796 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1538317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538317 -343.02613 -343.02613 118.38749 -214.85308 -40.478818 610.49437 -343.02613 0 1538400 -343.02868 -343.02868 3.6043466 4.9334985 0.27753247 5.6020089 -343.02868 0 1538500 -343.02874 -343.02874 1.4869988 1.89929 0.99096408 1.5707424 -343.02874 0 1538600 -343.02875 -343.02875 -0.87046436 -0.4430894 -1.3402586 -0.82804506 -343.02875 0 1538700 -343.02875 -343.02875 2.2856662e-05 0.00024243155 -1.3645052e-05 -0.00016021651 -343.02875 0 1538800 -343.02875 -343.02875 1.0583289e-08 -8.3214647e-07 3.1833943e-07 5.455569e-07 -343.02875 0 1538900 -343.02875 -343.02875 -2.7443308e-09 -5.6586497e-09 -5.8571672e-09 3.2828244e-09 -343.02875 0 1539000 -343.02875 -343.02875 -2.9554426e-09 2.979347e-09 3.6304356e-09 -1.547611e-08 -343.02875 0 1539010 -343.02875 -343.02875 -1.6961863e-09 1.8069862e-09 -2.1529044e-09 -4.7426407e-09 -343.02875 0 Loop time of 0.380413 on 1 procs for 693 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.026132438 -343.028746974 -343.028746974 Force two-norm initial, final = 0.827842 7.61637e-12 Force max component initial, final = 0.756273 5.87424e-12 Final line search alpha, max atom move = 1 5.87424e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28153 | 0.28153 | 0.28153 | 0.0 | 74.01 Neigh | 0.036829 | 0.036829 | 0.036829 | 0.0 | 9.68 Comm | 0.017098 | 0.017098 | 0.017098 | 0.0 | 4.49 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.05 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.17 Other | | 0.04412 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1539010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539010 -342.97265 -342.97265 115.03088 -137.70214 -27.102358 509.89714 -342.97265 0 1539100 -342.97446 -342.97446 -0.54937926 -15.944633 14.90051 -0.60401512 -342.97446 0 1539200 -342.97449 -342.97449 3.1995887 -1.0049405 0.54181449 10.061892 -342.97449 0 1539300 -342.9745 -342.9745 0.86978516 1.7114522 0.37630739 0.52159588 -342.9745 0 1539400 -342.9745 -342.9745 -0.028945671 -0.14631597 0.05204343 0.0074355274 -342.9745 0 1539500 -342.9745 -342.9745 0.0022201877 0.03352258 0.0016238869 -0.028485904 -342.9745 0 1539600 -342.9745 -342.9745 -0.0028278484 -0.023026881 0.0018290669 0.012714269 -342.9745 0 1539700 -342.9745 -342.9745 0.00051709642 0.00052174481 0.0012259235 -0.00019637906 -342.9745 0 1539800 -342.9745 -342.9745 -1.7657131e-05 -1.922037e-05 -1.9832825e-05 -1.3918197e-05 -342.9745 0 1539900 -342.9745 -342.9745 1.9002413e-08 -2.454029e-09 3.5267345e-08 2.4193922e-08 -342.9745 0 1540000 -342.9745 -342.9745 -3.9378994e-10 -2.5204605e-09 1.1259773e-08 -9.9206828e-09 -342.9745 0 1540023 -342.9745 -342.9745 1.5302961e-11 5.1397888e-09 -4.7392636e-09 -3.546164e-10 -342.9745 0 Loop time of 0.497709 on 1 procs for 1013 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 = -342.972650206 -342.974496034 -342.974496034 Force two-norm initial, final = 0.676256 1.04002e-11 Force max component initial, final = 0.631753 6.36979e-12 Final line search alpha, max atom move = 1 6.36979e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38575 | 0.38575 | 0.38575 | 0.0 | 77.50 Neigh | 0.031463 | 0.031463 | 0.031463 | 0.0 | 6.32 Comm | 0.020086 | 0.020086 | 0.020086 | 0.0 | 4.04 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.05 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.20 Other | | 0.05917 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1540023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540023 -342.93696 -342.93696 86.46326 -86.825071 -19.914751 366.1296 -342.93696 0 1540100 -342.93792 -342.93792 14.65377 16.373793 5.1160252 22.47149 -342.93792 0 1540200 -342.93794 -342.93794 2.4101363 7.4798566 14.355074 -14.604522 -342.93794 0 1540300 -342.93794 -342.93794 1.137446 1.5080205 1.0406682 0.86364931 -342.93794 0 1540400 -342.93794 -342.93794 0.00055925611 0.024171266 0.0046605925 -0.02715409 -342.93794 0 1540500 -342.93794 -342.93794 0.00054070418 -0.0005331323 0.0033613219 -0.0012060771 -342.93794 0 1540600 -342.93794 -342.93794 8.0490074e-05 9.8478159e-05 -0.00030319951 0.00044619157 -342.93794 0 1540700 -342.93794 -342.93794 -4.2607291e-05 -4.8481132e-05 -7.8366126e-05 -9.7461607e-07 -342.93794 0 1540800 -342.93794 -342.93794 5.5847462e-09 5.7979541e-08 2.2575544e-08 -6.3800846e-08 -342.93794 0 1540821 -342.93794 -342.93794 3.8468641e-10 2.312863e-08 2.7639601e-08 -4.9614171e-08 -342.93794 0 Loop time of 0.394522 on 1 procs for 798 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 = -342.936956922 -342.93794088 -342.93794088 Force two-norm initial, final = 0.482569 1.09275e-10 Force max component initial, final = 0.453696 6.14763e-11 Final line search alpha, max atom move = 1 6.14763e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29844 | 0.29844 | 0.29844 | 0.0 | 75.65 Neigh | 0.027996 | 0.027996 | 0.027996 | 0.0 | 7.10 Comm | 0.015748 | 0.015748 | 0.015748 | 0.0 | 3.99 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.04 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.17 Other | | 0.0515 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1540821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540821 -342.91722 -342.91722 44.423217 -53.986176 -15.713508 202.96934 -342.91722 0 1540900 -342.91755 -342.91755 -1.3207486 -2.4981236 -0.96819174 -0.49593052 -342.91755 0 1541000 -342.91756 -342.91756 2.9467878 3.2125684 2.456382 3.1714128 -342.91756 0 1541100 -342.91756 -342.91756 -0.85536204 -0.97485623 -0.66150148 -0.92972842 -342.91756 0 1541200 -342.91756 -342.91756 0.14323799 0.034486914 0.15226156 0.24296549 -342.91756 0 1541300 -342.91756 -342.91756 0.028692725 0.08346001 -0.017986624 0.020604788 -342.91756 0 1541400 -342.91756 -342.91756 0.021126287 0.02809304 -0.025093022 0.060378845 -342.91756 0 1541500 -342.91756 -342.91756 0.027976995 0.043831862 0.024232643 0.01586648 -342.91756 0 1541600 -342.91756 -342.91756 -1.3644045e-05 -0.000125914 -1.0731644e-05 9.5713514e-05 -342.91756 0 1541700 -342.91756 -342.91756 -6.2886617e-08 1.1844801e-06 -1.0145673e-06 -3.5857271e-07 -342.91756 0 1541800 -342.91756 -342.91756 4.9314683e-09 2.702061e-09 6.6335094e-09 5.4588346e-09 -342.91756 0 Loop time of 0.422706 on 1 procs for 979 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 = -342.917220332 -342.917558069 -342.917558069 Force two-norm initial, final = 0.270535 1.27009e-11 Force max component initial, final = 0.251541 8.2214e-12 Final line search alpha, max atom move = 1 8.2214e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33607 | 0.33607 | 0.33607 | 0.0 | 79.50 Neigh | 0.016167 | 0.016167 | 0.016167 | 0.0 | 3.82 Comm | 0.017203 | 0.017203 | 0.017203 | 0.0 | 4.07 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.05 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.19 Other | | 0.05229 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1541800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541800 -342.9119 -342.9119 11.224475 -16.128946 -5.3527171 55.155087 -342.9119 0 1541900 -342.91195 -342.91195 -0.35536122 -0.63056402 -0.9790191 0.54349948 -342.91195 0 1542000 -342.91196 -342.91196 0.25093022 0.8443962 -1.8495838 1.7579783 -342.91196 0 1542100 -342.91196 -342.91196 0.13765159 -0.09082327 -0.10089245 0.60467051 -342.91196 0 1542200 -342.91196 -342.91196 -0.016728897 -0.045737465 -0.031543254 0.027094028 -342.91196 0 1542300 -342.91196 -342.91196 0.0013701521 0.0061410141 0.0020571052 -0.0040876629 -342.91196 0 1542400 -342.91196 -342.91196 0.0012240292 0.0019733714 -0.020380248 0.022078964 -342.91196 0 1542500 -342.91196 -342.91196 8.4397711e-05 -0.0012782434 0.0004200568 0.0011113797 -342.91196 0 1542600 -342.91196 -342.91196 4.7616146e-08 3.7036908e-07 2.5688583e-07 -4.8440647e-07 -342.91196 0 1542700 -342.91196 -342.91196 7.1609614e-09 1.9679502e-08 -4.3349545e-09 6.1383368e-09 -342.91196 0 1542800 -342.91196 -342.91196 1.8659971e-08 8.4214943e-09 3.1322055e-08 1.6236364e-08 -342.91196 0 1542861 -342.91196 -342.91196 -2.5127884e-10 -5.824852e-10 -1.086927e-09 9.1557572e-10 -342.91196 0 Loop time of 0.486419 on 1 procs for 1061 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 = -342.911896722 -342.91195634 -342.91195634 Force two-norm initial, final = 0.077494 2.51118e-12 Force max component initial, final = 0.0683579 1.34713e-12 Final line search alpha, max atom move = 1 1.34713e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39597 | 0.39597 | 0.39597 | 0.0 | 81.41 Neigh | 0.0067501 | 0.0067501 | 0.0067501 | 0.0 | 1.39 Comm | 0.019183 | 0.019183 | 0.019183 | 0.0 | 3.94 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.05 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.23 Other | | 0.06318 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1542861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542861 -342.92056 -342.92056 -16.394365 25.197737 8.5627689 -82.943601 -342.92056 0 1542900 -342.92065 -342.92065 -2.2632226 -2.4575592 -2.7562925 -1.5758162 -342.92065 0 1543000 -342.92065 -342.92065 -2.791002 -2.4600034 -3.5209463 -2.3920564 -342.92065 0 1543100 -342.92065 -342.92065 0.25850609 0.67864177 1.6278818 -1.5310053 -342.92065 0 1543200 -342.92065 -342.92065 -0.2917239 -0.30646994 -0.2427786 -0.32592315 -342.92065 0 1543300 -342.92065 -342.92065 -0.0037413699 -0.0081192344 -0.023122589 0.020017714 -342.92065 0 1543400 -342.92065 -342.92065 0.0010521093 -0.0030168569 0.0022291489 0.0039440358 -342.92065 0 1543500 -342.92065 -342.92065 -0.00056963624 -0.001439296 -0.00076166299 0.00049205025 -342.92065 0 1543508 -342.92065 -342.92065 -0.0029936998 -0.0020630403 -0.0025456707 -0.0043723886 -342.92065 0 Loop time of 0.301605 on 1 procs for 647 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 = -342.920561883 -342.920652197 -342.920652197 Force two-norm initial, final = 0.113787 8.73178e-06 Force max component initial, final = 0.1028 5.41922e-06 Final line search alpha, max atom move = 1 5.41922e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24183 | 0.24183 | 0.24183 | 0.0 | 80.18 Neigh | 0.0083036 | 0.0083036 | 0.0083036 | 0.0 | 2.75 Comm | 0.012506 | 0.012506 | 0.012506 | 0.0 | 4.15 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.05 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.19 Other | | 0.03826 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1543508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543508 -342.94394 -342.94394 -49.034374 61.398052 18.270059 -226.77123 -342.94394 0 1543600 -342.94436 -342.94436 -2.9461998 -3.9036936 -1.6990535 -3.2358523 -342.94436 0 1543700 -342.94436 -342.94436 -1.4722278 -3.5966494 -3.8680669 3.0480328 -342.94436 0 1543800 -342.94436 -342.94436 0.23590685 0.24360516 0.20321441 0.26090098 -342.94436 0 1543900 -342.94436 -342.94436 -0.0045622209 -0.041512266 0.039464328 -0.011638725 -342.94436 0 1544000 -342.94436 -342.94436 -0.0006252701 0.0023126949 -0.0022178145 -0.0019706907 -342.94436 0 1544100 -342.94436 -342.94436 -0.00035713732 -4.5014422e-05 -0.00062576903 -0.00040062851 -342.94436 0 1544200 -342.94436 -342.94436 -7.0462754e-07 -9.2178181e-06 5.1381023e-06 1.9658332e-06 -342.94436 0 1544300 -342.94436 -342.94436 -1.5289317e-07 -1.3097601e-07 -1.6825633e-07 -1.5944716e-07 -342.94436 0 1544400 -342.94436 -342.94436 -4.9408896e-09 -2.7175867e-09 -1.2894941e-08 7.8985868e-10 -342.94436 0 1544500 -342.94436 -342.94436 -5.8044883e-09 -3.1990099e-09 -2.0081295e-09 -1.2206326e-08 -342.94436 0 1544516 -342.94436 -342.94436 -3.2106353e-09 -8.9033585e-10 -1.0430941e-08 1.6893708e-09 -342.94436 0 Loop time of 0.455256 on 1 procs for 1008 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 = -342.94393724 -342.944363382 -342.944363382 Force two-norm initial, final = 0.302105 1.50488e-11 Force max component initial, final = 0.281052 1.29269e-11 Final line search alpha, max atom move = 1 1.29269e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36738 | 0.36738 | 0.36738 | 0.0 | 80.70 Neigh | 0.013476 | 0.013476 | 0.013476 | 0.0 | 2.96 Comm | 0.017474 | 0.017474 | 0.017474 | 0.0 | 3.84 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.04 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.19 Other | | 0.05588 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1544516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544516 -342.98351 -342.98351 -86.554706 94.062191 23.463157 -377.18946 -342.98351 0 1544600 -342.98461 -342.98461 -2.2362271 0.4530926 -1.8601807 -5.3015931 -342.98461 0 1544700 -342.98462 -342.98462 -0.73184069 -0.31215225 0.040964851 -1.9243347 -342.98462 0 1544800 -342.98463 -342.98463 0.41947606 0.889098 0.77323288 -0.40390269 -342.98463 0 1544900 -342.98463 -342.98463 -0.13505046 -0.066950999 -0.33442928 -0.0037710885 -342.98463 0 1545000 -342.98463 -342.98463 -0.18821872 -0.25156322 -0.18986926 -0.12322368 -342.98463 0 1545100 -342.98463 -342.98463 -0.042116023 -0.077844395 -0.091298485 0.042794811 -342.98463 0 1545200 -342.98463 -342.98463 -0.061136954 -0.14077316 0.019230078 -0.06186778 -342.98463 0 1545300 -342.98463 -342.98463 -0.045176077 -0.049236756 -0.044643509 -0.041647965 -342.98463 0 1545400 -342.98463 -342.98463 -0.012590509 -0.01374905 -0.013480602 -0.010541875 -342.98463 0 1545500 -342.98463 -342.98463 -0.0016349753 -0.0017174445 -0.0021844356 -0.0010030459 -342.98463 0 1545600 -342.98463 -342.98463 -0.0001050267 -0.00010631158 -0.00010464795 -0.00010412059 -342.98463 0 1545700 -342.98463 -342.98463 -1.8611397e-08 -9.8864139e-09 -3.6367669e-09 -4.2311012e-08 -342.98463 0 1545713 -342.98463 -342.98463 7.988974e-09 -4.1647164e-08 4.2421888e-08 2.3192198e-08 -342.98463 0 Loop time of 0.569416 on 1 procs for 1197 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 = -342.983509397 -342.98462528 -342.98462528 Force two-norm initial, final = 0.498304 1.0645e-10 Force max component initial, final = 0.467443 5.25667e-11 Final line search alpha, max atom move = 1 5.25667e-11 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45332 | 0.45332 | 0.45332 | 0.0 | 79.61 Neigh | 0.019602 | 0.019602 | 0.019602 | 0.0 | 3.44 Comm | 0.022121 | 0.022121 | 0.022121 | 0.0 | 3.88 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.05 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.19 Other | | 0.07299 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1545713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545713 -343.0408 -343.0408 -108.41027 144.74239 32.126163 -502.09936 -343.0408 0 1545800 -343.04272 -343.04272 -2.829575 1.2457686 -4.4328697 -5.3016241 -343.04272 0 1545900 -343.04274 -343.04274 4.3662779 -0.20652186 15.005326 -1.6999699 -343.04274 0 1546000 -343.04274 -343.04274 0.23418707 0.17813173 0.14502719 0.37940228 -343.04274 0 1546100 -343.04274 -343.04274 -0.28048517 -0.29373135 -0.53997559 -0.0077485728 -343.04274 0 1546126 -343.04274 -343.04274 0.0039572116 0.0011110733 0.0028491821 0.0079113793 -343.04274 0 Loop time of 0.211034 on 1 procs for 413 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 = -343.040801284 -343.042739605 -343.042739605 Force two-norm initial, final = 0.668911 1.88938e-05 Force max component initial, final = 0.622166 9.80426e-06 Final line search alpha, max atom move = 1 9.80426e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15211 | 0.15211 | 0.15211 | 0.0 | 72.08 Neigh | 0.02529 | 0.02529 | 0.02529 | 0.0 | 11.98 Comm | 0.0094271 | 0.0094271 | 0.0094271 | 0.0 | 4.47 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.04 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.17 Other | | 0.02376 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546126 -343.11576 -343.11576 -100.36486 228.56323 47.586256 -577.24407 -343.11576 0 1546200 -343.11826 -343.11826 -8.2007846 -21.611305 7.6557425 -10.646792 -343.11826 0 1546300 -343.11834 -343.11834 -2.1913127 -2.9997654 -1.3029308 -2.2712419 -343.11834 0 1546400 -343.11835 -343.11835 -1.3885336 -1.9440232 -0.56927386 -1.6523039 -343.11835 0 1546500 -343.11835 -343.11835 0.074284267 -0.11580751 0.14007353 0.19858678 -343.11835 0 1546600 -343.11835 -343.11835 0.045548685 0.010025164 0.077908293 0.048712599 -343.11835 0 1546700 -343.11835 -343.11835 0.065796233 0.11288115 -0.010178907 0.094686455 -343.11835 0 1546800 -343.11835 -343.11835 0.019938317 0.023127023 0.0051042337 0.031583693 -343.11835 0 1546900 -343.11835 -343.11835 0.001470004 -0.0021038974 0.0071142781 -0.00060036873 -343.11835 0 1547000 -343.11835 -343.11835 -1.0760509e-07 7.7180748e-05 -0.00011209487 3.4591305e-05 -343.11835 0 1547100 -343.11835 -343.11835 -3.7153858e-07 -4.9290674e-07 -4.7192096e-07 -1.4978805e-07 -343.11835 0 Loop time of 0.462714 on 1 procs for 974 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 = -343.115764679 -343.118345814 -343.118345814 Force two-norm initial, final = 0.793864 1.19255e-09 Force max component initial, final = 0.715169 6.1046e-10 Final line search alpha, max atom move = 1 6.1046e-10 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36463 | 0.36463 | 0.36463 | 0.0 | 78.80 Neigh | 0.022611 | 0.022611 | 0.022611 | 0.0 | 4.89 Comm | 0.018169 | 0.018169 | 0.018169 | 0.0 | 3.93 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.05 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.18 Other | | 0.05625 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1547100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547100 -343.20697 -343.20697 -63.442143 343.25809 69.964049 -603.54856 -343.20697 0 1547200 -343.20985 -343.20985 -19.780184 -14.853273 -26.760388 -17.72689 -343.20985 0 1547300 -343.2099 -343.2099 0.92651735 0.95193554 0.6235097 1.2041068 -343.2099 0 1547400 -343.2099 -343.2099 -1.0585416 -0.90443975 -2.7870504 0.5158654 -343.2099 0 1547500 -343.2099 -343.2099 0.5656436 0.33864349 0.77857208 0.57971524 -343.2099 0 1547600 -343.2099 -343.2099 0.0075651221 -0.012071433 0.010564 0.0242028 -343.2099 0 1547700 -343.2099 -343.2099 0.0044013329 0.0016785694 0.010798964 0.00072646501 -343.2099 0 1547800 -343.2099 -343.2099 0.00067483884 0.00074052087 -5.0878522e-05 0.0013348742 -343.2099 0 1547900 -343.2099 -343.2099 1.3996701e-08 4.1198696e-07 -4.9476256e-07 1.247657e-07 -343.2099 0 1548000 -343.2099 -343.2099 3.7670158e-09 -3.5100016e-08 5.4483842e-08 -8.0827785e-09 -343.2099 0 1548089 -343.2099 -343.2099 -1.1484547e-09 -2.5790271e-09 4.7525785e-10 -1.3415948e-09 -343.2099 0 Loop time of 0.482965 on 1 procs for 989 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 = -343.206967125 -343.209898023 -343.209898023 Force two-norm initial, final = 0.886577 5.61466e-12 Force max component initial, final = 0.747645 3.19338e-12 Final line search alpha, max atom move = 1 3.19338e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36868 | 0.36868 | 0.36868 | 0.0 | 76.34 Neigh | 0.036255 | 0.036255 | 0.036255 | 0.0 | 7.51 Comm | 0.019818 | 0.019818 | 0.019818 | 0.0 | 4.10 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.04 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.19 Other | | 0.05708 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548089 -343.31278 -343.31278 -9.8220912 467.78554 103.46612 -600.71793 -343.31278 0 1548100 -343.31509 -343.31509 -17.479831 6.4712124 -32.223587 -26.687118 -343.31509 0 1548200 -343.31578 -343.31578 -2.2767882 -2.7250231 -0.59800893 -3.5073325 -343.31578 0 1548300 -343.31583 -343.31583 1.5469476 3.0299716 -0.11583353 1.7267048 -343.31583 0 1548400 -343.31583 -343.31583 0.09927761 -0.14065754 0.023956265 0.41453411 -343.31583 0 1548500 -343.31583 -343.31583 -0.013152034 0.0076784754 -0.036060343 -0.011074235 -343.31583 0 1548600 -343.31583 -343.31583 -9.3669224e-05 -0.0001516837 -6.8518877e-05 -6.0805093e-05 -343.31583 0 1548700 -343.31583 -343.31583 -7.5589401e-07 8.1390948e-07 9.6646782e-06 -1.274627e-05 -343.31583 0 1548800 -343.31583 -343.31583 2.8980929e-07 2.7719401e-07 1.8399716e-07 4.082367e-07 -343.31583 0 1548900 -343.31583 -343.31583 -4.0163362e-09 -3.0703349e-09 -7.2253595e-09 -1.7533143e-09 -343.31583 0 1548933 -343.31583 -343.31583 -1.4326371e-10 1.6528537e-09 -1.2373397e-09 -8.4530516e-10 -343.31583 0 Loop time of 0.39674 on 1 procs for 844 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 = -343.312777695 -343.315834104 -343.315834104 Force two-norm initial, final = 0.971918 2.93484e-12 Force max component initial, final = 0.744049 2.0462e-12 Final line search alpha, max atom move = 1 2.0462e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30557 | 0.30557 | 0.30557 | 0.0 | 77.02 Neigh | 0.023368 | 0.023368 | 0.023368 | 0.0 | 5.89 Comm | 0.018367 | 0.018367 | 0.018367 | 0.0 | 4.63 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.05 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.20 Other | | 0.04845 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548933 -343.42847 -343.42847 19.983094 547.64345 117.27599 -604.97016 -343.42847 0 1549000 -343.4316 -343.4316 -11.345822 -5.2305224 -7.5403382 -21.266605 -343.4316 0 1549100 -343.4317 -343.4317 -0.67932043 2.2701762 -1.1621958 -3.1459417 -343.4317 0 1549200 -343.4317 -343.4317 -0.91843871 -0.95898884 -1.3782536 -0.41807373 -343.4317 0 1549300 -343.4317 -343.4317 0.098461117 -0.03774583 0.23038923 0.10273995 -343.4317 0 1549400 -343.4317 -343.4317 0.0020906395 0.038479952 0.059959951 -0.092167984 -343.4317 0 1549500 -343.4317 -343.4317 -0.00021626825 0.00051427309 -0.0018328069 0.0006697291 -343.4317 0 1549543 -343.4317 -343.4317 6.3709956e-05 0.00011517584 5.634761e-05 1.9606421e-05 -343.4317 0 Loop time of 0.28641 on 1 procs for 610 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 = -343.428465895 -343.431703648 -343.431703648 Force two-norm initial, final = 1.04055 1.61442e-07 Force max component initial, final = 0.749267 1.42567e-07 Final line search alpha, max atom move = 1 1.42567e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21285 | 0.21285 | 0.21285 | 0.0 | 74.32 Neigh | 0.025759 | 0.025759 | 0.025759 | 0.0 | 8.99 Comm | 0.012598 | 0.012598 | 0.012598 | 0.0 | 4.40 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.07 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.19 Other | | 0.03447 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1549543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549543 -343.54285 -343.54285 -0.7465908 531.94979 93.843311 -628.03288 -343.54285 0 1549600 -343.54627 -343.54627 0.86737176 -0.05581833 3.3116886 -0.65375502 -343.54627 0 1549700 -343.54637 -343.54637 -0.58535437 -1.7842796 -0.7119425 0.74015893 -343.54637 0 1549800 -343.54637 -343.54637 0.29126921 0.53698333 0.041614847 0.29520944 -343.54637 0 1549900 -343.54637 -343.54637 -0.037970286 -0.02471061 -0.072177416 -0.017022834 -343.54637 0 1550000 -343.54637 -343.54637 -0.022652983 -0.01519916 0.061635377 -0.11439517 -343.54637 0 1550037 -343.54637 -343.54637 0.0086575873 0.022379577 0.0052729434 -0.001679758 -343.54637 0 Loop time of 0.241655 on 1 procs for 494 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.542847394 -343.546374136 -343.546374136 Force two-norm initial, final = 1.04728 3.36631e-05 Force max component initial, final = 0.777819 2.77004e-05 Final line search alpha, max atom move = 1 2.77004e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17798 | 0.17798 | 0.17798 | 0.0 | 73.65 Neigh | 0.02445 | 0.02445 | 0.02445 | 0.0 | 10.12 Comm | 0.010397 | 0.010397 | 0.010397 | 0.0 | 4.30 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.04 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.18 Other | | 0.0283 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550037 -343.64047 -343.64047 -5.452924 486.51737 88.993027 -591.86916 -343.64047 0 1550100 -343.64361 -343.64361 5.5809155 5.1205881 5.1567942 6.4653642 -343.64361 0 1550200 -343.64371 -343.64371 -3.4392839 -7.4291949 -0.73407512 -2.1545816 -343.64371 0 1550300 -343.64372 -343.64372 -1.4277293 -1.7044067 -2.3895987 -0.1891826 -343.64372 0 1550400 -343.64372 -343.64372 2.241964 4.0978314 0.98982499 1.6382356 -343.64372 0 1550500 -343.64372 -343.64372 0.45260916 0.18184561 0.60370453 0.57227735 -343.64372 0 1550600 -343.64372 -343.64372 0.11333411 0.12302895 0.18684755 0.030125821 -343.64372 0 1550700 -343.64372 -343.64372 0.07898606 0.058292764 0.076334936 0.10233048 -343.64372 0 1550800 -343.64372 -343.64372 0.05188811 0.04811167 0.048898008 0.058654651 -343.64372 0 1550900 -343.64372 -343.64372 -0.0050526464 -0.0075651778 0.0018959139 -0.0094886752 -343.64372 0 1551000 -343.64372 -343.64372 -0.0017067802 -0.00052199192 0.00070633947 -0.0053046883 -343.64372 0 1551100 -343.64372 -343.64372 5.5684176e-05 0.00034111706 0.00053826635 -0.00071233088 -343.64372 0 1551151 -343.64372 -343.64372 -1.8392987e-05 -2.1141633e-05 -1.5442701e-05 -1.8594627e-05 -343.64372 0 Loop time of 0.507837 on 1 procs for 1114 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.640468195 -343.643715566 -343.643715566 Force two-norm initial, final = 0.976019 3.98145e-08 Force max component initial, final = 0.733032 2.61692e-08 Final line search alpha, max atom move = 1 2.61692e-08 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40111 | 0.40111 | 0.40111 | 0.0 | 78.98 Neigh | 0.02049 | 0.02049 | 0.02049 | 0.0 | 4.03 Comm | 0.020346 | 0.020346 | 0.020346 | 0.0 | 4.01 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.04 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.19 Other | | 0.0647 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1551151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551151 -343.71442 -343.71442 -41.567967 279.68424 138.41692 -542.80507 -343.71442 0 1551200 -343.71718 -343.71718 40.39439 58.999384 71.73833 -9.5545442 -343.71718 0 1551300 -343.7173 -343.7173 9.8507653 7.516395 15.008719 7.0271817 -343.7173 0 1551400 -343.7173 -343.7173 -0.071551213 0.019421444 0.067198235 -0.30127332 -343.7173 0 1551500 -343.7173 -343.7173 -0.00051813171 -0.005550514 0.00014872271 0.0038473962 -343.7173 0 1551600 -343.7173 -343.7173 0.0018497813 0.0024621193 -3.832153e-05 0.0031255462 -343.7173 0 1551700 -343.7173 -343.7173 -2.3286851e-06 1.9611658e-05 4.0439959e-06 -3.0641709e-05 -343.7173 0 1551800 -343.7173 -343.7173 -1.8391347e-09 8.0039919e-09 -5.1082524e-08 3.7561128e-08 -343.7173 0 1551900 -343.7173 -343.7173 8.544824e-09 1.0281063e-08 1.5683292e-08 -3.2988335e-10 -343.7173 0 1551952 -343.7173 -343.7173 1.4918042e-09 -3.2134948e-09 1.9264878e-09 5.7624196e-09 -343.7173 0 Loop time of 0.344577 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.714420951 -343.717301592 -343.717301592 Force two-norm initial, final = 0.796823 9.23074e-12 Force max component initial, final = 0.672274 7.13948e-12 Final line search alpha, max atom move = 1 7.13948e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26937 | 0.26937 | 0.26937 | 0.0 | 78.17 Neigh | 0.01912 | 0.01912 | 0.01912 | 0.0 | 5.55 Comm | 0.013868 | 0.013868 | 0.013868 | 0.0 | 4.02 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.06 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.20 Other | | 0.04133 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1551952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551952 -343.77382 -343.77382 -147.40092 -108.31962 209.07918 -542.96232 -343.77382 0 1552000 -343.77672 -343.77672 -1.8267045 -0.88552713 6.4929197 -11.087506 -343.77672 0 1552100 -343.77689 -343.77689 11.41737 7.0935521 15.37036 11.788198 -343.77689 0 1552200 -343.7769 -343.7769 -0.23953227 -0.20336836 -0.80021139 0.28498293 -343.7769 0 1552300 -343.7769 -343.7769 -0.64941312 -0.51105928 -0.5857896 -0.85139048 -343.7769 0 1552400 -343.7769 -343.7769 0.030282598 -0.26545782 0.26820628 0.088099333 -343.7769 0 1552500 -343.7769 -343.7769 -0.058830221 -0.11775654 0.022516588 -0.081250711 -343.7769 0 1552525 -343.7769 -343.7769 -0.0023670827 -0.019957946 -0.012432412 0.025289109 -343.7769 0 Loop time of 0.264433 on 1 procs for 573 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.773819865 -343.776898586 -343.776898586 Force two-norm initial, final = 0.755617 4.34658e-05 Force max component initial, final = 0.672439 3.13256e-05 Final line search alpha, max atom move = 1 3.13256e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1933 | 0.1933 | 0.1933 | 0.0 | 73.10 Neigh | 0.029211 | 0.029211 | 0.029211 | 0.0 | 11.05 Comm | 0.011564 | 0.011564 | 0.011564 | 0.0 | 4.37 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.05 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.17 Other | | 0.02979 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552525 -343.82628 -343.82628 -234.59671 -460.98482 263.30899 -506.1143 -343.82628 0 1552600 -343.82899 -343.82899 27.79455 42.620893 -20.719526 61.482283 -343.82899 0 1552700 -343.82905 -343.82905 -0.99167353 -1.0344297 -0.026936569 -1.9136544 -343.82905 0 1552800 -343.82906 -343.82906 0.1047327 0.31177473 1.0268248 -1.0244015 -343.82906 0 1552900 -343.82906 -343.82906 -0.057762894 -0.19597541 -0.32909038 0.35177711 -343.82906 0 1553000 -343.82906 -343.82906 0.0330177 0.10395098 0.022539703 -0.027437581 -343.82906 0 1553100 -343.82906 -343.82906 0.0012217041 0.0063055442 0.0075461925 -0.010186624 -343.82906 0 1553200 -343.82906 -343.82906 -0.00094512717 -0.00021463269 0.0018534027 -0.0044741515 -343.82906 0 1553300 -343.82906 -343.82906 9.2629074e-05 0.0002031954 3.9263134e-05 3.5428689e-05 -343.82906 0 1553400 -343.82906 -343.82906 4.0683362e-07 1.0883179e-08 8.7537032e-07 3.3424736e-07 -343.82906 0 1553407 -343.82906 -343.82906 -8.5954757e-07 -1.0221416e-05 -2.382524e-06 1.0025298e-05 -343.82906 0 Loop time of 0.427469 on 1 procs for 882 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 = -343.826281178 -343.829056929 -343.829056929 Force two-norm initial, final = 0.924247 2.00983e-08 Force max component initial, final = 0.626702 1.26592e-08 Final line search alpha, max atom move = 1 1.26592e-08 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32709 | 0.32709 | 0.32709 | 0.0 | 76.52 Neigh | 0.027699 | 0.027699 | 0.027699 | 0.0 | 6.48 Comm | 0.018247 | 0.018247 | 0.018247 | 0.0 | 4.27 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.05 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.20 Other | | 0.05333 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1553407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553407 -343.86174 -343.86174 -179.84136 -591.13648 309.66424 -258.05184 -343.86174 0 1553500 -343.86311 -343.86311 -0.59375385 0.046705449 -1.3694817 -0.45848533 -343.86311 0 1553600 -343.86312 -343.86312 -0.45379358 -0.5802689 -0.50684374 -0.27426812 -343.86312 0 1553700 -343.86312 -343.86312 -0.10377723 -1.0798198 0.81245702 -0.043968873 -343.86312 0 1553800 -343.86312 -343.86312 0.31453768 0.12890008 0.57919499 0.23551796 -343.86312 0 1553900 -343.86312 -343.86312 -0.0048970879 -0.008962629 0.00015757518 -0.0058862098 -343.86312 0 1554000 -343.86312 -343.86312 -0.0070146169 -0.0041584054 -0.0072140461 -0.0096713993 -343.86312 0 1554100 -343.86312 -343.86312 -0.0036632927 -0.0035828098 -0.0018534841 -0.0055535841 -343.86312 0 1554200 -343.86312 -343.86312 -7.8171722e-05 0.00023077939 -0.00044504243 -2.0252133e-05 -343.86312 0 1554300 -343.86312 -343.86312 -1.3394572e-07 2.0659844e-06 -2.2473293e-06 -2.204923e-07 -343.86312 0 1554364 -343.86312 -343.86312 -1.7218841e-08 2.0837875e-07 -1.8362598e-07 -7.6409297e-08 -343.86312 0 Loop time of 0.4404 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.861742247 -343.863119961 -343.863119961 Force two-norm initial, final = 0.892826 3.5797e-10 Force max component initial, final = 0.731821 2.58086e-10 Final line search alpha, max atom move = 1 2.58086e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34355 | 0.34355 | 0.34355 | 0.0 | 78.01 Neigh | 0.019933 | 0.019933 | 0.019933 | 0.0 | 4.53 Comm | 0.018547 | 0.018547 | 0.018547 | 0.0 | 4.21 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.05 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.20 Other | | 0.05724 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1554364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554364 -343.86829 -343.86829 -6.3604945 -499.46801 360.33625 120.05027 -343.86829 0 1554400 -343.86918 -343.86918 -11.709032 -23.185672 -15.537747 3.5963229 -343.86918 0 1554500 -343.86921 -343.86921 -1.9933495 -4.7920932 0.60218004 -1.7901353 -343.86921 0 1554600 -343.86922 -343.86922 0.022855842 -0.058964321 0.15329324 -0.025761389 -343.86922 0 1554700 -343.86922 -343.86922 0.12761779 -0.0051637486 0.29070635 0.097310776 -343.86922 0 1554800 -343.86922 -343.86922 0.010408696 0.029576392 -0.0012526386 0.002902336 -343.86922 0 1554900 -343.86922 -343.86922 -0.00075962685 -0.00050478325 -0.0015113113 -0.00026278597 -343.86922 0 1555000 -343.86922 -343.86922 -1.2752377e-05 -1.1014408e-05 -1.6567093e-05 -1.067563e-05 -343.86922 0 1555061 -343.86922 -343.86922 2.2775898e-06 -1.2664191e-06 4.0550041e-06 4.0441843e-06 -343.86922 0 Loop time of 0.32845 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 = -343.868289704 -343.869217723 -343.869217723 Force two-norm initial, final = 0.782542 7.29666e-09 Force max component initial, final = 0.618243 5.01667e-09 Final line search alpha, max atom move = 1 5.01667e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25644 | 0.25644 | 0.25644 | 0.0 | 78.08 Neigh | 0.016219 | 0.016219 | 0.016219 | 0.0 | 4.94 Comm | 0.013432 | 0.013432 | 0.013432 | 0.0 | 4.09 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.05 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.19 Other | | 0.04158 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 1555061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555061 -343.84602 -343.84602 193.82016 -265.45389 413.82144 433.09294 -343.84602 0 1555100 -343.84803 -343.84803 1.3697189 -0.53591562 11.153378 -6.5083057 -343.84803 0 1555200 -343.84811 -343.84811 1.6564981 2.767213 0.3602141 1.8420673 -343.84811 0 1555300 -343.84811 -343.84811 0.40022289 0.22178825 -0.88853044 1.8674109 -343.84811 0 1555400 -343.84811 -343.84811 -0.19262513 -0.051963604 -0.28877894 -0.23713283 -343.84811 0 1555500 -343.84811 -343.84811 0.00078882365 0.024670218 -0.019224305 -0.0030794423 -343.84811 0 1555540 -343.84811 -343.84811 0.00086561106 0.00099839336 -0.0013743543 0.0029727941 -343.84811 0 Loop time of 0.22555 on 1 procs for 479 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 = -343.846018292 -343.84811421 -343.84811421 Force two-norm initial, final = 0.828466 5.91677e-06 Force max component initial, final = 0.536083 3.67958e-06 Final line search alpha, max atom move = 1 3.67958e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16802 | 0.16802 | 0.16802 | 0.0 | 74.49 Neigh | 0.019364 | 0.019364 | 0.019364 | 0.0 | 8.59 Comm | 0.0097106 | 0.0097106 | 0.0097106 | 0.0 | 4.31 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.04 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.20 Other | | 0.02791 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555540 -343.80287 -343.80287 344.53574 -52.212707 458.79469 627.02525 -343.80287 0 1555600 -343.80639 -343.80639 -0.53111174 7.6819497 12.801271 -22.076556 -343.80639 0 1555700 -343.80643 -343.80643 2.2729368 2.3581922 2.178945 2.2816731 -343.80643 0 1555800 -343.80644 -343.80644 -0.08571534 -0.091711991 -0.08489697 -0.080537059 -343.80644 0 1555900 -343.80644 -343.80644 0.008589229 0.013114423 -0.048351301 0.061004565 -343.80644 0 1556000 -343.80644 -343.80644 0.0017169578 0.0015137974 0.0016757072 0.0019613687 -343.80644 0 1556100 -343.80644 -343.80644 1.3344501e-06 -1.3754791e-05 2.1817854e-06 1.5576355e-05 -343.80644 0 1556137 -343.80644 -343.80644 3.1410799e-06 2.9497931e-06 2.9783014e-06 3.4951453e-06 -343.80644 0 Loop time of 0.266433 on 1 procs for 597 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 = -343.802874013 -343.806438403 -343.806438403 Force two-norm initial, final = 0.990751 6.98958e-09 Force max component initial, final = 0.776265 4.32724e-09 Final line search alpha, max atom move = 1 4.32724e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19927 | 0.19927 | 0.19927 | 0.0 | 74.79 Neigh | 0.022441 | 0.022441 | 0.022441 | 0.0 | 8.42 Comm | 0.011533 | 0.011533 | 0.011533 | 0.0 | 4.33 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.05 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.18 Other | | 0.03257 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1556137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556137 -343.86342 -343.86342 -323.41894 -161.43174 -261.97374 -546.85135 -343.86342 0 1556200 -343.86602 -343.86602 -15.414279 8.8954672 -11.215307 -43.922997 -343.86602 0 1556300 -343.86606 -343.86606 -3.6699683 -38.639538 16.942196 10.687437 -343.86606 0 1556400 -343.86607 -343.86607 0.24930136 0.77454063 0.2375883 -0.26422486 -343.86607 0 1556500 -343.86607 -343.86607 0.015438127 0.052898627 -0.06933994 0.062755695 -343.86607 0 1556600 -343.86607 -343.86607 0.0050124883 0.0068894554 0.0066543363 0.0014936734 -343.86607 0 1556620 -343.86607 -343.86607 0.0056370067 0.013053145 0.010567388 -0.006709513 -343.86607 0 Loop time of 0.242892 on 1 procs for 483 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 = -343.863421401 -343.866072593 -343.866072593 Force two-norm initial, final = 0.800238 2.30212e-05 Force max component initial, final = 0.677214 1.61599e-05 Final line search alpha, max atom move = 1 1.61599e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17577 | 0.17577 | 0.17577 | 0.0 | 72.37 Neigh | 0.026915 | 0.026915 | 0.026915 | 0.0 | 11.08 Comm | 0.010795 | 0.010795 | 0.010795 | 0.0 | 4.44 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.04 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.18 Other | | 0.02888 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556620 -343.80993 -343.80993 402.11544 18.085343 516.48013 671.78086 -343.80993 0 1556700 -343.81369 -343.81369 -15.220912 2.2139553 -43.595443 -4.2812485 -343.81369 0 1556800 -343.81378 -343.81378 1.0471291 0.93315657 1.530242 0.67798866 -343.81378 0 1556900 -343.81378 -343.81378 0.00191795 -0.12656856 0.061918463 0.070403949 -343.81378 0 1557000 -343.81378 -343.81378 -0.023960987 -0.007284889 -0.03790281 -0.026695264 -343.81378 0 1557100 -343.81378 -343.81378 0.00023892209 0.0002514382 0.00027730148 0.00018802658 -343.81378 0 1557200 -343.81378 -343.81378 3.8415787e-05 5.3822837e-05 1.0846514e-06 6.0339872e-05 -343.81378 0 1557270 -343.81378 -343.81378 9.3416496e-07 1.0063984e-05 -1.3697125e-05 6.4356362e-06 -343.81378 0 Loop time of 0.289904 on 1 procs for 650 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 = -343.809926734 -343.813782033 -343.813782033 Force two-norm initial, final = 1.07642 2.2975e-08 Force max component initial, final = 0.831702 1.69578e-08 Final line search alpha, max atom move = 1 1.69578e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21142 | 0.21142 | 0.21142 | 0.0 | 72.93 Neigh | 0.030406 | 0.030406 | 0.030406 | 0.0 | 10.49 Comm | 0.012991 | 0.012991 | 0.012991 | 0.0 | 4.48 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.04 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.18 Other | | 0.03445 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 130 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557270 -343.74993 -343.74993 327.32821 -69.382148 440.47343 610.89334 -343.74993 0 1557300 -343.75293 -343.75293 12.999254 6.3187524 28.463007 4.2160014 -343.75293 0 1557400 -343.75314 -343.75314 -1.9834009 -3.5302302 -2.0439349 -0.37603755 -343.75314 0 1557500 -343.75316 -343.75316 2.1689218 1.8790864 2.3970571 2.2306219 -343.75316 0 1557600 -343.75316 -343.75316 -1.0937484 1.1311466 -0.51432281 -3.8980689 -343.75316 0 1557700 -343.75316 -343.75316 0.009117853 0.039525175 -0.015415945 0.0032443293 -343.75316 0 1557800 -343.75316 -343.75316 -0.029352864 0.035218925 -0.069671082 -0.053606434 -343.75316 0 1557900 -343.75316 -343.75316 -0.0083955974 0.0086097612 -0.019078116 -0.014718438 -343.75316 0 1558000 -343.75316 -343.75316 -0.0065384305 -0.010478527 -0.0075479084 -0.0015888561 -343.75316 0 1558100 -343.75316 -343.75316 6.7936722e-08 3.0489569e-06 5.0315628e-06 -7.8767095e-06 -343.75316 0 1558200 -343.75316 -343.75316 3.2558288e-10 -8.9234714e-09 1.5990987e-08 -6.0907669e-09 -343.75316 0 1558242 -343.75316 -343.75316 3.4905254e-09 6.9407681e-09 2.6546106e-09 8.7619756e-10 -343.75316 0 Loop time of 0.447812 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.749925411 -343.753158144 -343.753158144 Force two-norm initial, final = 0.961365 1.04656e-11 Force max component initial, final = 0.756581 8.60082e-12 Final line search alpha, max atom move = 1 8.60082e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34334 | 0.34334 | 0.34334 | 0.0 | 76.67 Neigh | 0.025858 | 0.025858 | 0.025858 | 0.0 | 5.77 Comm | 0.019487 | 0.019487 | 0.019487 | 0.0 | 4.35 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.05 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.21 Other | | 0.05797 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1558242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558242 -343.69007 -343.69007 137.14172 -246.63551 237.49615 420.56453 -343.69007 0 1558300 -343.69173 -343.69173 -36.817757 -37.720149 -57.153311 -15.57981 -343.69173 0 1558400 -343.69177 -343.69177 0.69322503 1.2878298 -0.06586596 0.85771129 -343.69177 0 1558500 -343.69178 -343.69178 2.0879181 -0.21380505 2.9404458 3.5371137 -343.69178 0 1558600 -343.69178 -343.69178 0.040993908 -0.022364837 0.11894005 0.026406513 -343.69178 0 1558700 -343.69178 -343.69178 -0.0019368878 -0.00028626922 -0.0011128893 -0.0044115048 -343.69178 0 1558800 -343.69178 -343.69178 -0.00072589621 -0.00021223349 -0.0010826455 -0.00088280966 -343.69178 0 1558900 -343.69178 -343.69178 -7.9491388e-06 2.0626397e-06 -2.9879726e-05 3.9696701e-06 -343.69178 0 1559000 -343.69178 -343.69178 -7.5540849e-08 -8.5793715e-08 -8.6248423e-08 -5.4580409e-08 -343.69178 0 1559100 -343.69178 -343.69178 3.9523136e-09 -6.1037038e-09 -2.986207e-09 2.0946851e-08 -343.69178 0 1559162 -343.69178 -343.69178 2.1177211e-09 1.3256627e-09 5.1988265e-09 -1.7132588e-10 -343.69178 0 Loop time of 0.396853 on 1 procs for 920 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.690074264 -343.691777293 -343.691777293 Force two-norm initial, final = 0.689201 7.09158e-12 Force max component initial, final = 0.521015 6.44007e-12 Final line search alpha, max atom move = 1 6.44007e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.304 | 0.304 | 0.304 | 0.0 | 76.60 Neigh | 0.024402 | 0.024402 | 0.024402 | 0.0 | 6.15 Comm | 0.017398 | 0.017398 | 0.017398 | 0.0 | 4.38 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.06 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.21 Other | | 0.04999 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1559162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559162 -343.63604 -343.63604 -49.718102 -371.65209 4.480564 218.01722 -343.63604 0 1559200 -343.63656 -343.63656 -0.88857348 3.7902045 1.5266695 -7.9825944 -343.63656 0 1559300 -343.63658 -343.63658 -0.56693332 0.62614296 0.33862978 -2.6655727 -343.63658 0 1559400 -343.63659 -343.63659 -0.08120166 -0.12792072 -0.041686222 -0.073998037 -343.63659 0 1559500 -343.63659 -343.63659 -0.15184972 0.20656404 -0.1151395 -0.54697372 -343.63659 0 1559600 -343.63659 -343.63659 0.0045273614 0.0032864238 -0.0039190608 0.014214721 -343.63659 0 1559700 -343.63659 -343.63659 0.0018327388 -0.0028956263 0.0085492787 -0.000155436 -343.63659 0 1559800 -343.63659 -343.63659 3.0678255e-05 9.8621774e-05 -3.0819607e-05 2.4232598e-05 -343.63659 0 1559900 -343.63659 -343.63659 8.2736791e-07 5.4142148e-06 1.6020754e-05 -1.8952865e-05 -343.63659 0 1560000 -343.63659 -343.63659 -1.0322393e-08 -9.8455241e-09 -1.0471817e-08 -1.0649837e-08 -343.63659 0 1560100 -343.63659 -343.63659 7.1884505e-09 -3.0876358e-10 1.7184723e-08 4.6893922e-09 -343.63659 0 1560120 -343.63659 -343.63659 3.772271e-09 2.5065553e-09 5.1462767e-09 3.6639811e-09 -343.63659 0 Loop time of 0.406954 on 1 procs for 958 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 = -343.636040103 -343.636586069 -343.636586069 Force two-norm initial, final = 0.54018 8.91125e-12 Force max component initial, final = 0.460481 6.37552e-12 Final line search alpha, max atom move = 1 6.37552e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31706 | 0.31706 | 0.31706 | 0.0 | 77.91 Neigh | 0.019249 | 0.019249 | 0.019249 | 0.0 | 4.73 Comm | 0.017011 | 0.017011 | 0.017011 | 0.0 | 4.18 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.06 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.21 Other | | 0.05254 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1560120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560120 -343.59162 -343.59162 -133.89747 -373.53117 -128.25113 100.08988 -343.59162 0 1560200 -343.59177 -343.59177 -5.6648943 -8.1619485 -5.0407867 -3.7919476 -343.59177 0 1560300 -343.59177 -343.59177 -0.43831007 -0.78603371 0.023629517 -0.55252601 -343.59177 0 1560400 -343.59177 -343.59177 -0.0029453391 0.0066342196 0.00038234249 -0.015852579 -343.59177 0 1560432 -343.59177 -343.59177 -0.0025927859 0.0013671433 -0.00096070873 -0.0081847922 -343.59177 0 Loop time of 0.123848 on 1 procs for 312 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.5916152 -343.591767107 -343.591767107 Force two-norm initial, final = 0.506019 1.2279e-05 Force max component initial, final = 0.46279 1.01378e-05 Final line search alpha, max atom move = 1 1.01378e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09566 | 0.09566 | 0.09566 | 0.0 | 77.24 Neigh | 0.007566 | 0.007566 | 0.007566 | 0.0 | 6.11 Comm | 0.0052266 | 0.0052266 | 0.0052266 | 0.0 | 4.22 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.05 Modify | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.21 Other | | 0.01507 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1560432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560432 -343.55975 -343.55975 -109.23886 -266.09338 -131.17286 69.549661 -343.55975 0 1560500 -343.55982 -343.55982 3.6032674 1.6737081 5.7763604 3.3597337 -343.55982 0 1560600 -343.55982 -343.55982 -0.00021155124 0.13645738 -0.026720684 -0.11037135 -343.55982 0 1560700 -343.55982 -343.55982 -0.094742504 -0.14709414 -0.071803856 -0.06532952 -343.55982 0 1560800 -343.55982 -343.55982 0.0012706266 0.0083433016 0.0086994336 -0.013230855 -343.55982 0 1560900 -343.55982 -343.55982 -2.6760222e-05 -1.9972412e-05 -2.4832826e-05 -3.5475428e-05 -343.55982 0 1561000 -343.55982 -343.55982 4.043068e-09 -1.298617e-09 4.0581324e-09 9.3696886e-09 -343.55982 0 1561100 -343.55982 -343.55982 -1.6260146e-08 -1.8412261e-08 -2.6361492e-09 -2.7732028e-08 -343.55982 0 1561131 -343.55982 -343.55982 -3.8154173e-09 1.4653257e-09 -4.1471233e-09 -8.7644542e-09 -343.55982 0 Loop time of 0.279597 on 1 procs for 699 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.559753833 -343.559819196 -343.559819196 Force two-norm initial, final = 0.378035 1.29414e-11 Force max component initial, final = 0.329638 1.08551e-11 Final line search alpha, max atom move = 1 1.08551e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22235 | 0.22235 | 0.22235 | 0.0 | 79.52 Neigh | 0.0062912 | 0.0062912 | 0.0062912 | 0.0 | 2.25 Comm | 0.012119 | 0.012119 | 0.012119 | 0.0 | 4.33 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.06 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.23 Other | | 0.03802 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1561131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561131 -343.54365 -343.54365 -40.548048 -118.77032 -63.044802 60.170974 -343.54365 0 1561200 -343.54368 -343.54368 -0.24674691 -0.050663175 -0.65308538 -0.036492178 -343.54368 0 1561300 -343.54368 -343.54368 0.070555004 -0.005033259 0.077181828 0.13951644 -343.54368 0 1561400 -343.54368 -343.54368 0.020047392 0.014592205 -0.023142861 0.068692832 -343.54368 0 1561500 -343.54368 -343.54368 0.00050772156 -0.036882129 -0.029671031 0.068076325 -343.54368 0 1561600 -343.54368 -343.54368 -0.00069337888 -0.00059397367 -0.00072613127 -0.00076003169 -343.54368 0 1561700 -343.54368 -343.54368 -1.6723786e-05 8.2434529e-06 -2.3831522e-05 -3.4583287e-05 -343.54368 0 1561800 -343.54368 -343.54368 1.0100406e-07 1.23871e-07 1.2091214e-07 5.8229048e-08 -343.54368 0 1561900 -343.54368 -343.54368 -5.0280989e-09 -4.215836e-09 -3.5063533e-09 -7.3621073e-09 -343.54368 0 1561919 -343.54368 -343.54368 3.9447231e-09 4.0350562e-09 1.9453834e-09 5.8537296e-09 -343.54368 0 Loop time of 0.289584 on 1 procs for 788 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 = -343.543648331 -343.543676556 -343.543676556 Force two-norm initial, final = 0.183184 9.60954e-12 Force max component initial, final = 0.147118 7.25011e-12 Final line search alpha, max atom move = 1 7.25011e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23378 | 0.23378 | 0.23378 | 0.0 | 80.73 Neigh | 0.0042825 | 0.0042825 | 0.0042825 | 0.0 | 1.48 Comm | 0.011986 | 0.011986 | 0.011986 | 0.0 | 4.14 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.05 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.21 Other | | 0.03878 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1561919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561919 -343.54566 -343.54566 16.604362 15.844134 8.5931067 25.375845 -343.54566 0 1562000 -343.54567 -343.54567 -0.29246665 -0.29095384 -0.26149786 -0.32494826 -343.54567 0 1562100 -343.54567 -343.54567 -0.21431055 -0.048433039 -0.14562459 -0.44887401 -343.54567 0 1562200 -343.54567 -343.54567 -0.085468641 -0.080708005 -0.014891535 -0.16080639 -343.54567 0 1562300 -343.54567 -343.54567 -0.25149586 0.069175002 -0.25870079 -0.5649618 -343.54567 0 1562400 -343.54567 -343.54567 0.00049131158 -0.0059667046 -0.0051979506 0.01263859 -343.54567 0 1562458 -343.54567 -343.54567 0.00010279255 0.00023387211 -0.00012996748 0.00020447301 -343.54567 0 Loop time of 0.234437 on 1 procs for 539 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 = -343.54566038 -343.545671086 -343.545671086 Force two-norm initial, final = 0.0405663 6.14543e-07 Force max component initial, final = 0.0314313 2.89683e-07 Final line search alpha, max atom move = 1 2.89683e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18994 | 0.18994 | 0.18994 | 0.0 | 81.02 Neigh | 0.0021317 | 0.0021317 | 0.0021317 | 0.0 | 0.91 Comm | 0.0095785 | 0.0095785 | 0.0095785 | 0.0 | 4.09 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.04 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.20 Other | | 0.03221 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562458 -343.56539 -343.56539 74.641467 151.2659 80.286999 -7.6284921 -343.56539 0 1562500 -343.56541 -343.56541 0.002219995 -0.038844256 0.054239233 -0.0087349919 -343.56541 0 1562600 -343.56541 -343.56541 -0.0012192511 -0.0016442766 -0.0040377046 0.002024228 -343.56541 0 1562700 -343.56541 -343.56541 -0.00053917979 0.00042948647 -0.0013698246 -0.00067720128 -343.56541 0 1562800 -343.56541 -343.56541 -0.0014964848 -0.00020136741 -0.0025008629 -0.001787224 -343.56541 0 1562844 -343.56541 -343.56541 -0.00068593762 -0.00073699422 -0.00054438088 -0.00077643775 -343.56541 0 Loop time of 0.174682 on 1 procs for 386 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 = -343.565387647 -343.56540525 -343.56540525 Force two-norm initial, final = 0.212741 1.49086e-06 Force max component initial, final = 0.187365 9.61845e-07 Final line search alpha, max atom move = 1 9.61845e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14168 | 0.14168 | 0.14168 | 0.0 | 81.11 Neigh | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.61 Comm | 0.0071292 | 0.0071292 | 0.0071292 | 0.0 | 4.08 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.05 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.19 Other | | 0.02438 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1562844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562844 -343.60007 -343.60007 140.38473 295.09457 140.96603 -14.906418 -343.60007 0 1562900 -343.60012 -343.60012 0.056634179 0.22562487 0.070866058 -0.12658839 -343.60012 0 1563000 -343.60012 -343.60012 -0.013299108 -0.016154812 0.022962812 -0.046705326 -343.60012 0 1563100 -343.60012 -343.60012 -0.0097568908 -0.0031604636 -0.022866538 -0.0032436704 -343.60012 0 1563200 -343.60012 -343.60012 5.2274404e-05 9.9565685e-05 8.0456214e-05 -2.3198687e-05 -343.60012 0 1563300 -343.60012 -343.60012 -2.3327109e-09 4.775716e-07 -4.0991765e-07 -7.4652089e-08 -343.60012 0 1563365 -343.60012 -343.60012 2.4712349e-09 2.8518227e-09 3.1277736e-09 1.4341085e-09 -343.60012 0 Loop time of 0.207286 on 1 procs for 521 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 = -343.600067764 -343.60011802 -343.60011802 Force two-norm initial, final = 0.405866 9.28552e-12 Force max component initial, final = 0.365543 3.87486e-12 Final line search alpha, max atom move = 1 3.87486e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16924 | 0.16924 | 0.16924 | 0.0 | 81.65 Neigh | 0.0012846 | 0.0012846 | 0.0012846 | 0.0 | 0.62 Comm | 0.0084164 | 0.0084164 | 0.0084164 | 0.0 | 4.06 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.05 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.21 Other | | 0.02781 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1563365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563365 -343.64686 -343.64686 145.91472 381.7311 117.35646 -61.343414 -343.64686 0 1563400 -343.647 -343.647 1.2482088 2.5055648 1.8776528 -0.63859128 -343.647 0 1563500 -343.647 -343.647 -0.037932578 0.037627338 0.045009717 -0.19643479 -343.647 0 1563600 -343.647 -343.647 -0.23023614 -0.21867574 -0.39472407 -0.077308622 -343.647 0 1563700 -343.647 -343.647 -0.004702863 0.12857799 -0.063774335 -0.078912242 -343.647 0 1563800 -343.647 -343.647 0.00016587872 0.00053502928 0.0011772796 -0.0012146727 -343.647 0 1563900 -343.647 -343.647 7.4474501e-08 -3.1119031e-08 3.3587439e-07 -8.1331853e-08 -343.647 0 1563987 -343.647 -343.647 -4.4728741e-08 -4.7275188e-08 -2.6726993e-08 -6.0184043e-08 -343.647 0 Loop time of 0.260212 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.646861657 -343.647002894 -343.647002894 Force two-norm initial, final = 0.501859 1.00591e-10 Force max component initial, final = 0.472923 7.4581e-11 Final line search alpha, max atom move = 1 7.4581e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20949 | 0.20949 | 0.20949 | 0.0 | 80.51 Neigh | 0.0052884 | 0.0052884 | 0.0052884 | 0.0 | 2.03 Comm | 0.010679 | 0.010679 | 0.010679 | 0.0 | 4.10 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.05 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.22 Other | | 0.03406 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1563987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563987 -343.70246 -343.70246 27.485869 332.33056 -46.105929 -203.76702 -343.70246 0 1564000 -343.70299 -343.70299 -24.810419 37.13936 -31.633762 -79.936854 -343.70299 0 1564100 -343.70303 -343.70303 1.8954338 0.96166292 2.8050116 1.919627 -343.70303 0 1564200 -343.70304 -343.70304 0.0012685781 -0.090933352 0.29276782 -0.19802873 -343.70304 0 1564300 -343.70304 -343.70304 0.01365451 0.014289781 0.035348639 -0.0086748906 -343.70304 0 1564400 -343.70304 -343.70304 -0.00029761873 -0.00030121059 -0.00024439735 -0.00034724825 -343.70304 0 1564428 -343.70304 -343.70304 3.3395462e-06 -4.0106973e-05 5.5366563e-05 -5.2409514e-06 -343.70304 0 Loop time of 0.209246 on 1 procs for 441 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 = -343.702455502 -343.703036522 -343.703036522 Force two-norm initial, final = 0.494409 9.66768e-08 Force max component initial, final = 0.411776 6.86126e-08 Final line search alpha, max atom move = 1 6.86126e-08 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15922 | 0.15922 | 0.15922 | 0.0 | 76.09 Neigh | 0.014261 | 0.014261 | 0.014261 | 0.0 | 6.82 Comm | 0.0089867 | 0.0089867 | 0.0089867 | 0.0 | 4.29 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.06 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.19 Other | | 0.02627 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1564428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564428 -343.76134 -343.76134 -183.58183 156.45774 -293.09416 -414.10908 -343.76134 0 1564500 -343.76304 -343.76304 -11.505589 -16.334029 -5.0578454 -13.124891 -343.76304 0 1564600 -343.76306 -343.76306 1.0841525 0.83850445 -0.53115099 2.945104 -343.76306 0 1564700 -343.76306 -343.76306 -1.1764049 -1.0004768 -1.6377736 -0.89096423 -343.76306 0 1564800 -343.76306 -343.76306 0.38089418 1.6187132 -0.3213595 -0.1546712 -343.76306 0 1564900 -343.76306 -343.76306 -0.119426 -0.18853924 -0.012657251 -0.1570815 -343.76306 0 1565000 -343.76306 -343.76306 0.0016747082 -0.0079226616 0.014551174 -0.0016043878 -343.76306 0 1565100 -343.76306 -343.76306 0.0054710754 -0.012621178 0.0089171495 0.020117255 -343.76306 0 1565141 -343.76306 -343.76306 0.042671429 0.058479099 0.021502228 0.048032961 -343.76306 0 Loop time of 0.309749 on 1 procs for 713 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 = -343.761335734 -343.763062715 -343.763062715 Force two-norm initial, final = 0.676594 9.75695e-05 Force max component initial, final = 0.513118 7.24304e-05 Final line search alpha, max atom move = 1 7.24304e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23548 | 0.23548 | 0.23548 | 0.0 | 76.02 Neigh | 0.022019 | 0.022019 | 0.022019 | 0.0 | 7.11 Comm | 0.013287 | 0.013287 | 0.013287 | 0.0 | 4.29 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.04 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.19 Other | | 0.03826 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1565141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565141 -343.8166 -343.8166 -349.72421 -8.7889556 -471.41282 -568.97085 -343.8166 0 1565200 -343.81946 -343.81946 6.1593383 -10.855224 11.5173 17.815939 -343.81946 0 1565300 -343.81951 -343.81951 0.13640124 -0.33301992 0.31798465 0.42423898 -343.81951 0 1565400 -343.81951 -343.81951 0.2863069 0.63774331 -0.10058961 0.321767 -343.81951 0 1565500 -343.81951 -343.81951 -1.7991824 -2.1874466 -0.34761856 -2.862482 -343.81951 0 1565600 -343.81951 -343.81951 -0.1219045 -0.19175973 -0.17098926 -0.0029645079 -343.81951 0 1565651 -343.81951 -343.81951 -0.0018213048 -0.031616498 -0.0068956809 0.033048264 -343.81951 0 Loop time of 0.232695 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 = -343.816602094 -343.819508375 -343.819508375 Force two-norm initial, final = 0.938257 6.1209e-05 Force max component initial, final = 0.704899 4.09385e-05 Final line search alpha, max atom move = 1 4.09385e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17417 | 0.17417 | 0.17417 | 0.0 | 74.85 Neigh | 0.019494 | 0.019494 | 0.019494 | 0.0 | 8.38 Comm | 0.010096 | 0.010096 | 0.010096 | 0.0 | 4.34 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.06 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.19 Other | | 0.02835 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1565651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565651 -343.8622 -343.8622 -380.32587 -36.917873 -515.35739 -588.70236 -343.8622 0 1565700 -343.86518 -343.86518 -15.479292 0.29201746 -19.42536 -27.304533 -343.86518 0 1565800 -343.86527 -343.86527 11.530067 7.1577764 13.275711 14.156712 -343.86527 0 1565900 -343.86528 -343.86528 -0.06576931 -0.16125099 -0.093230322 0.057173381 -343.86528 0 1566000 -343.86528 -343.86528 0.3116482 0.59668688 -0.1699618 0.50821954 -343.86528 0 1566100 -343.86528 -343.86528 0.0017804012 -0.033342241 -0.010786859 0.049470304 -343.86528 0 1566200 -343.86528 -343.86528 0.0013535802 0.0014508641 0.0031112218 -0.0005013453 -343.86528 0 1566220 -343.86528 -343.86528 0.00082905617 0.00039184064 0.0014487039 0.000646624 -343.86528 0 Loop time of 0.294478 on 1 procs for 569 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 = -343.862199362 -343.865277728 -343.865277728 Force two-norm initial, final = 0.992634 2.19608e-06 Force max component initial, final = 0.729136 1.79442e-06 Final line search alpha, max atom move = 1 1.79442e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21807 | 0.21807 | 0.21807 | 0.0 | 74.05 Neigh | 0.024968 | 0.024968 | 0.024968 | 0.0 | 8.48 Comm | 0.01309 | 0.01309 | 0.01309 | 0.0 | 4.45 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.04 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.20 Other | | 0.03764 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1566220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566220 -343.89195 -343.89195 -291.38084 103.37774 -488.41338 -489.10689 -343.89195 0 1566300 -343.89417 -343.89417 24.88952 33.164196 26.149373 15.354991 -343.89417 0 1566400 -343.8942 -343.8942 0.35652097 0.68090956 0.063236603 0.32541674 -343.8942 0 1566500 -343.8942 -343.8942 0.29207676 0.0069939996 0.40683871 0.46239757 -343.8942 0 1566600 -343.8942 -343.8942 -0.20104266 -0.24655479 0.029692647 -0.38626585 -343.8942 0 1566700 -343.8942 -343.8942 -0.013989056 0.021709009 -0.030008722 -0.033667454 -343.8942 0 1566800 -343.8942 -343.8942 -0.032823044 -0.07888963 0.008844837 -0.02842434 -343.8942 0 1566900 -343.8942 -343.8942 -0.0064576073 -0.0060406705 -0.016481636 0.0031494843 -343.8942 0 1567000 -343.8942 -343.8942 0.00014382231 -3.9540383e-05 0.00034704495 0.00012396236 -343.8942 0 1567100 -343.8942 -343.8942 -1.3760271e-07 -7.8942979e-08 -1.9741607e-07 -1.3644908e-07 -343.8942 0 1567175 -343.8942 -343.8942 -4.5397858e-09 -6.2390594e-09 -3.1324912e-09 -4.2478068e-09 -343.8942 0 Loop time of 0.460532 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.891950043 -343.894200931 -343.894200931 Force two-norm initial, final = 0.882748 1.21354e-11 Force max component initial, final = 0.605598 7.72054e-12 Final line search alpha, max atom move = 1 7.72054e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3587 | 0.3587 | 0.3587 | 0.0 | 77.89 Neigh | 0.024042 | 0.024042 | 0.024042 | 0.0 | 5.22 Comm | 0.019161 | 0.019161 | 0.019161 | 0.0 | 4.16 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.04 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.18 Other | | 0.0576 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1567175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567175 -343.89951 -343.89951 -142.82881 327.90654 -443.62071 -312.77224 -343.89951 0 1567200 -343.9006 -343.9006 57.201683 63.902741 114.38261 -6.6803034 -343.9006 0 1567300 -343.90067 -343.90067 10.835043 11.284946 13.460694 7.7594876 -343.90067 0 1567400 -343.90068 -343.90068 0.001928108 0.255742 0.71276908 -0.96272676 -343.90068 0 1567500 -343.90068 -343.90068 -0.033775162 -0.10238561 0.0098617165 -0.0088015898 -343.90068 0 1567600 -343.90068 -343.90068 0.052232111 0.061463883 0.069368484 0.025863967 -343.90068 0 1567700 -343.90068 -343.90068 0.00067904943 0.00037458203 0.0011887811 0.00047378514 -343.90068 0 1567800 -343.90068 -343.90068 6.1176153e-07 9.9555177e-07 5.5681854e-07 2.8291428e-07 -343.90068 0 1567900 -343.90068 -343.90068 -1.1911786e-07 5.9716749e-07 -1.5433944e-06 5.8887327e-07 -343.90068 0 1568000 -343.90068 -343.90068 6.2886218e-10 6.8668776e-10 -6.1722727e-10 1.8171261e-09 -343.90068 0 1568002 -343.90068 -343.90068 1.5773953e-09 2.1112517e-09 2.4326715e-09 1.8826273e-10 -343.90068 0 Loop time of 0.37547 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 = -343.89950879 -343.900680212 -343.900680212 Force two-norm initial, final = 0.793153 4.22332e-12 Force max component initial, final = 0.549151 3.01253e-12 Final line search alpha, max atom move = 1 3.01253e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29425 | 0.29425 | 0.29425 | 0.0 | 78.37 Neigh | 0.018284 | 0.018284 | 0.018284 | 0.0 | 4.87 Comm | 0.01526 | 0.01526 | 0.01526 | 0.0 | 4.06 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.05 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.19 Other | | 0.04678 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1568002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568002 -343.87855 -343.87855 82.280305 587.78412 -370.4792 29.535993 -343.87855 0 1568100 -343.87956 -343.87956 -7.7337986 -6.8716334 -7.6062389 -8.7235234 -343.87956 0 1568200 -343.87958 -343.87958 0.93318467 0.59890706 1.6697483 0.53089869 -343.87958 0 1568300 -343.87959 -343.87959 -0.049121851 0.071070508 -0.034844537 -0.18359153 -343.87959 0 1568400 -343.87959 -343.87959 0.22952237 -0.024635163 0.06734635 0.64585591 -343.87959 0 1568500 -343.87959 -343.87959 -7.6637598e-05 -0.00015172207 -0.00079129654 0.00071310582 -343.87959 0 1568600 -343.87959 -343.87959 8.8001304e-06 -0.00013247721 0.00014533655 1.354105e-05 -343.87959 0 1568700 -343.87959 -343.87959 1.3825231e-05 7.8067879e-05 -1.7157413e-05 -1.9434774e-05 -343.87959 0 1568800 -343.87959 -343.87959 3.3845274e-09 -2.0256412e-08 -6.1974762e-09 3.660747e-08 -343.87959 0 1568900 -343.87959 -343.87959 1.1857015e-08 -1.2996355e-08 -1.3601366e-09 4.9927536e-08 -343.87959 0 1568944 -343.87959 -343.87959 -1.5077216e-09 -1.3225561e-09 -3.4032083e-09 2.0259965e-10 -343.87959 0 Loop time of 0.434494 on 1 procs for 942 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 = -343.878547276 -343.879587465 -343.879587465 Force two-norm initial, final = 0.866407 6.69927e-12 Force max component initial, final = 0.727529 4.21493e-12 Final line search alpha, max atom move = 1 4.21493e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34157 | 0.34157 | 0.34157 | 0.0 | 78.61 Neigh | 0.019975 | 0.019975 | 0.019975 | 0.0 | 4.60 Comm | 0.017747 | 0.017747 | 0.017747 | 0.0 | 4.08 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.07 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.19 Other | | 0.05405 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1568944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568944 -343.82984 -343.82984 256.6269 656.0672 -292.1789 405.99241 -343.82984 0 1569000 -343.83214 -343.83214 9.30478 -3.9395155 -32.893415 64.74727 -343.83214 0 1569100 -343.83218 -343.83218 1.8767077 10.30908 -1.0950491 -3.5839081 -343.83218 0 1569200 -343.83218 -343.83218 -0.29896868 -0.66083158 -0.51202255 0.27594809 -343.83218 0 1569300 -343.83219 -343.83219 0.08435806 0.0054195217 0.19732012 0.050334542 -343.83219 0 1569400 -343.83219 -343.83219 0.032810116 0.042113926 0.02185774 0.034458682 -343.83219 0 1569495 -343.83219 -343.83219 -1.8690545e-05 0.00042134382 -0.00016647147 -0.00031094399 -343.83219 0 Loop time of 0.239497 on 1 procs for 551 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 = -343.829842908 -343.832186296 -343.832186296 Force two-norm initial, final = 1.03577 6.82919e-07 Force max component initial, final = 0.812103 5.21331e-07 Final line search alpha, max atom move = 1 5.21331e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1836 | 0.1836 | 0.1836 | 0.0 | 76.66 Neigh | 0.017981 | 0.017981 | 0.017981 | 0.0 | 7.51 Comm | 0.0097249 | 0.0097249 | 0.0097249 | 0.0 | 4.06 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.04 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.18 Other | | 0.02768 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569495 -343.76445 -343.76445 288.22853 482.37101 -233.16525 615.47983 -343.76445 0 1569500 -343.76554 -343.76554 390.64544 -116.13397 181.00247 1107.0678 -343.76554 0 1569600 -343.7683 -343.7683 -2.4891228 -5.4595048 -0.26278629 -1.7450772 -343.7683 0 1569700 -343.76833 -343.76833 -0.50982056 -1.1975089 0.32533429 -0.6572871 -343.76833 0 1569800 -343.76833 -343.76833 0.056957533 -0.073256864 0.16806564 0.076063822 -343.76833 0 1569900 -343.76833 -343.76833 0.0062071432 -0.029879551 -0.02700794 0.075508922 -343.76833 0 1570000 -343.76833 -343.76833 0.0045063691 0.0047609158 0.005372716 0.0033854754 -343.76833 0 1570100 -343.76833 -343.76833 0.0047440811 0.0040486557 0.0065657213 0.0036178663 -343.76833 0 1570200 -343.76833 -343.76833 2.0864003e-06 7.9134345e-05 -6.1638142e-05 -1.1237003e-05 -343.76833 0 1570300 -343.76833 -343.76833 -1.2141623e-08 -5.3317512e-08 -7.0209371e-08 8.7102015e-08 -343.76833 0 1570400 -343.76833 -343.76833 1.7394349e-08 1.8122802e-08 1.6340857e-08 1.7719389e-08 -343.76833 0 1570441 -343.76833 -343.76833 1.3780833e-11 2.4270947e-10 4.7078344e-10 -6.7215041e-10 -343.76833 0 Loop time of 0.423755 on 1 procs for 946 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.764445495 -343.768333076 -343.768333076 Force two-norm initial, final = 1.03768 2.215e-12 Force max component initial, final = 0.762026 8.32215e-13 Final line search alpha, max atom move = 1 8.32215e-13 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32881 | 0.32881 | 0.32881 | 0.0 | 77.59 Neigh | 0.025531 | 0.025531 | 0.025531 | 0.0 | 6.02 Comm | 0.017191 | 0.017191 | 0.017191 | 0.0 | 4.06 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.06 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.18 Other | | 0.05121 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570441 -343.69114 -343.69114 192.94691 116.7619 -176.73939 638.81822 -343.69114 0 1570500 -343.69474 -343.69474 1.4458504 61.632103 -40.057564 -17.236988 -343.69474 0 1570600 -343.69485 -343.69485 -0.50753275 -3.9942002 -0.22666496 2.6982669 -343.69485 0 1570700 -343.69485 -343.69485 0.2157032 0.39004816 0.1102023 0.14685913 -343.69485 0 1570800 -343.69485 -343.69485 0.0028095535 -0.019895984 0.01818316 0.010141484 -343.69485 0 1570900 -343.69485 -343.69485 5.6073817e-05 0.0015635458 0.0003301359 -0.0017254602 -343.69485 0 1571000 -343.69485 -343.69485 -1.1775597e-05 2.0939603e-05 -5.0540022e-05 -5.7263718e-06 -343.69485 0 1571100 -343.69485 -343.69485 -6.3368535e-06 -1.6913866e-05 -3.837015e-06 1.7403208e-06 -343.69485 0 1571200 -343.69485 -343.69485 2.4763624e-09 -1.2916854e-08 2.9171868e-08 -8.8259269e-09 -343.69485 0 1571239 -343.69485 -343.69485 -2.4236283e-09 5.3876011e-09 -4.9278535e-09 -7.7306325e-09 -343.69485 0 Loop time of 0.379877 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 = -343.691135692 -343.694850343 -343.694850343 Force two-norm initial, final = 0.86777 1.37675e-11 Force max component initial, final = 0.791116 9.57216e-12 Final line search alpha, max atom move = 1 9.57216e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29195 | 0.29195 | 0.29195 | 0.0 | 76.85 Neigh | 0.025587 | 0.025587 | 0.025587 | 0.0 | 6.74 Comm | 0.015432 | 0.015432 | 0.015432 | 0.0 | 4.06 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.05 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.17 Other | | 0.04606 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571239 -343.60046 -343.60046 56.396777 -329.61572 -120.68983 619.49589 -343.60046 0 1571300 -343.60371 -343.60371 -14.675871 -10.194843 -15.375405 -18.457363 -343.60371 0 1571400 -343.60377 -343.60377 4.4422204 3.5284831 5.1203181 4.67786 -343.60377 0 1571500 -343.60377 -343.60377 0.18603289 0.20632389 0.41216425 -0.060389469 -343.60377 0 1571600 -343.60377 -343.60377 0.081228543 -0.25884922 0.73209186 -0.22955701 -343.60377 0 1571700 -343.60377 -343.60377 0.028730861 0.047603676 0.025495749 0.013093157 -343.60377 0 1571800 -343.60377 -343.60377 -9.3550245e-05 -3.6351918e-05 -0.0008955909 0.00065129209 -343.60377 0 1571900 -343.60377 -343.60377 -0.00017721002 5.4595228e-05 -0.0002539024 -0.00033232288 -343.60377 0 1571920 -343.60377 -343.60377 2.4076458e-06 2.911489e-06 5.1641995e-06 -8.5275115e-07 -343.60377 0 Loop time of 0.331519 on 1 procs for 681 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.600459809 -343.603767299 -343.603767299 Force two-norm initial, final = 0.911244 1.95066e-08 Force max component initial, final = 0.767296 6.39609e-09 Final line search alpha, max atom move = 1 6.39609e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25597 | 0.25597 | 0.25597 | 0.0 | 77.21 Neigh | 0.023725 | 0.023725 | 0.023725 | 0.0 | 7.16 Comm | 0.01338 | 0.01338 | 0.01338 | 0.0 | 4.04 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.05 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.20 Other | | 0.03762 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1571920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571920 -343.48687 -343.48687 -26.974688 -618.39421 -100.13772 637.60787 -343.48687 0 1572000 -343.49032 -343.49032 1.1436707 33.702264 -29.657434 -0.61381812 -343.49032 0 1572100 -343.4904 -343.4904 -1.4902263 -4.159189 -0.90017726 0.58868734 -343.4904 0 1572200 -343.4904 -343.4904 -0.044664113 -0.039459744 -0.071437313 -0.02309528 -343.4904 0 1572300 -343.4904 -343.4904 -7.6306934e-05 -0.0010934691 0.0010378682 -0.0001733199 -343.4904 0 1572400 -343.4904 -343.4904 -1.649023e-06 -1.2649637e-05 8.3945365e-06 -6.9196855e-07 -343.4904 0 1572500 -343.4904 -343.4904 2.1449807e-08 2.4461269e-08 2.1907674e-08 1.7980478e-08 -343.4904 0 1572600 -343.4904 -343.4904 -8.6181292e-10 -6.7264613e-10 5.3380034e-10 -2.446593e-09 -343.4904 0 1572614 -343.4904 -343.4904 3.8557736e-09 2.0816091e-09 3.4967989e-09 5.9889128e-09 -343.4904 0 Loop time of 0.322089 on 1 procs for 694 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 = -343.486866787 -343.490401448 -343.490401448 Force two-norm initial, final = 1.1305 9.22667e-12 Force max component initial, final = 0.789734 7.41416e-12 Final line search alpha, max atom move = 1 7.41416e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24286 | 0.24286 | 0.24286 | 0.0 | 75.40 Neigh | 0.024361 | 0.024361 | 0.024361 | 0.0 | 7.56 Comm | 0.014281 | 0.014281 | 0.014281 | 0.0 | 4.43 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.05 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.20 Other | | 0.03976 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572614 -343.3632 -343.3632 -40.814891 -681.79167 -112.6002 671.9472 -343.3632 0 1572700 -343.3669 -343.3669 -14.29359 -12.061035 -7.0901271 -23.729609 -343.3669 0 1572800 -343.36695 -343.36695 -1.3545903 -2.773615 -2.7186953 1.4285396 -343.36695 0 1572900 -343.36695 -343.36695 -0.31463253 -0.92126841 -0.18940217 0.16677299 -343.36695 0 1573000 -343.36695 -343.36695 -0.047232684 -0.033434506 -0.033781946 -0.0744816 -343.36695 0 1573100 -343.36695 -343.36695 -0.065332241 -0.083429756 0.0012160311 -0.113783 -343.36695 0 1573200 -343.36695 -343.36695 -0.0053696715 -0.0012491873 -0.0058768516 -0.0089829756 -343.36695 0 1573300 -343.36695 -343.36695 -0.0047516433 0.0028110196 -0.0055542986 -0.011511651 -343.36695 0 1573400 -343.36695 -343.36695 2.2130834e-06 3.4551347e-06 4.1403297e-06 -9.562142e-07 -343.36695 0 1573484 -343.36695 -343.36695 4.1368494e-08 -4.4181683e-08 -2.8928933e-08 1.972161e-07 -343.36695 0 Loop time of 0.379548 on 1 procs for 870 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.363202092 -343.366948183 -343.366948183 Force two-norm initial, final = 1.21608 2.53558e-10 Force max component initial, final = 0.844426 2.44138e-10 Final line search alpha, max atom move = 1 2.44138e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29753 | 0.29753 | 0.29753 | 0.0 | 78.39 Neigh | 0.01921 | 0.01921 | 0.01921 | 0.0 | 5.06 Comm | 0.015506 | 0.015506 | 0.015506 | 0.0 | 4.09 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.04 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.19 Other | | 0.04644 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573484 -343.24531 -343.24531 -0.025882278 -594.2575 -103.98951 698.16936 -343.24531 0 1573500 -343.24851 -343.24851 -197.71736 64.580847 -310.51098 -347.22194 -343.24851 0 1573600 -343.24905 -343.24905 15.494049 1.1188067 14.15358 31.20976 -343.24905 0 1573700 -343.24908 -343.24908 -0.20299919 0.65376366 -0.84327166 -0.41948956 -343.24908 0 1573800 -343.24908 -343.24908 -0.16390633 -0.53243927 -0.45059508 0.49131535 -343.24908 0 1573900 -343.24908 -343.24908 -0.071333119 -0.0093474771 -0.066516894 -0.13813499 -343.24908 0 1574000 -343.24908 -343.24908 -0.00056708945 -0.00064491904 -0.00019043349 -0.00086591581 -343.24908 0 1574100 -343.24908 -343.24908 -3.4331079e-06 -4.16305e-06 -1.1029829e-05 4.8935558e-06 -343.24908 0 1574155 -343.24908 -343.24908 -2.2468183e-05 -1.249341e-05 -3.7809226e-05 -1.7101912e-05 -343.24908 0 Loop time of 0.322253 on 1 procs for 671 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 = -343.245312004 -343.249081341 -343.249081341 Force two-norm initial, final = 1.1667 5.38518e-08 Force max component initial, final = 0.864692 4.68228e-08 Final line search alpha, max atom move = 1 4.68228e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24648 | 0.24648 | 0.24648 | 0.0 | 76.49 Neigh | 0.024097 | 0.024097 | 0.024097 | 0.0 | 7.48 Comm | 0.013027 | 0.013027 | 0.013027 | 0.0 | 4.04 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.04 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.18 Other | | 0.03795 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1574155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574155 -343.14139 -343.14139 71.324625 -432.8513 -74.520651 721.34582 -343.14139 0 1574200 -343.14494 -343.14494 -31.431489 -9.9117503 -55.732227 -28.65049 -343.14494 0 1574300 -343.14511 -343.14511 3.7636965 0.12871283 2.0022673 9.1601093 -343.14511 0 1574400 -343.14512 -343.14512 -0.23503531 -0.19409863 -0.27764495 -0.23336236 -343.14512 0 1574500 -343.14512 -343.14512 -0.3716885 -0.54036991 -0.12545265 -0.44924295 -343.14512 0 1574600 -343.14512 -343.14512 0.010167059 0.0069893479 -0.011089949 0.03460178 -343.14512 0 1574611 -343.14512 -343.14512 -0.014401725 0.0044950277 -0.030300974 -0.017399229 -343.14512 0 Loop time of 0.213154 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 = -343.141385959 -343.145124845 -343.145124845 Force two-norm initial, final = 1.07286 5.30696e-05 Force max component initial, final = 0.893429 3.75302e-05 Final line search alpha, max atom move = 1 3.75302e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15609 | 0.15609 | 0.15609 | 0.0 | 73.23 Neigh | 0.025226 | 0.025226 | 0.025226 | 0.0 | 11.83 Comm | 0.0088947 | 0.0088947 | 0.0088947 | 0.0 | 4.17 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.04 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.16 Other | | 0.02251 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574611 -343.05421 -343.05421 115.50154 -303.55545 -49.190994 699.25106 -343.05421 0 1574700 -343.05752 -343.05752 -24.796202 -26.179592 -36.86152 -11.347494 -343.05752 0 1574800 -343.0576 -343.0576 -0.34369988 1.0911966 -0.079305605 -2.0429907 -343.0576 0 1574900 -343.0576 -343.0576 -1.0320259 -3.6925999 0.39614867 0.20037359 -343.0576 0 1575000 -343.05761 -343.05761 0.089600076 -0.1538112 0.088759887 0.33385154 -343.05761 0 1575100 -343.05761 -343.05761 -0.0076655122 0.0089306141 -0.012759194 -0.019167957 -343.05761 0 1575200 -343.05761 -343.05761 -4.2808877e-05 -0.00074374399 -0.001022996 0.0016383134 -343.05761 0 1575300 -343.05761 -343.05761 1.4719264e-05 6.3987389e-06 9.8681147e-05 -6.0922093e-05 -343.05761 0 1575400 -343.05761 -343.05761 -2.2160038e-08 -1.3452614e-08 -3.2390978e-08 -2.0636522e-08 -343.05761 0 1575500 -343.05761 -343.05761 2.4335739e-09 1.8889623e-10 6.343469e-09 7.6835635e-10 -343.05761 0 1575523 -343.05761 -343.05761 2.0847522e-10 -9.5433835e-11 -6.9412863e-11 7.9027235e-10 -343.05761 0 Loop time of 0.45682 on 1 procs for 912 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 = -343.054206702 -343.05760531 -343.05760531 Force two-norm initial, final = 0.973632 1.32151e-12 Force max component initial, final = 0.866158 9.78698e-13 Final line search alpha, max atom move = 1 9.78698e-13 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35005 | 0.35005 | 0.35005 | 0.0 | 76.63 Neigh | 0.032716 | 0.032716 | 0.032716 | 0.0 | 7.16 Comm | 0.01884 | 0.01884 | 0.01884 | 0.0 | 4.12 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.04 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.20 Other | | 0.05412 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1575523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575523 -342.98485 -342.98485 142.66802 -189.59177 -28.115598 645.71142 -342.98485 0 1575600 -342.98766 -342.98766 -21.805034 -45.981936 -10.305669 -9.1274966 -342.98766 0 1575700 -342.98772 -342.98772 -0.82790925 0.062248642 -1.724885 -0.82109142 -342.98772 0 1575800 -342.98772 -342.98772 0.13426469 0.51868883 -0.49249123 0.37659647 -342.98772 0 1575900 -342.98772 -342.98772 -0.0080907682 -0.011392082 0.0046170539 -0.017497277 -342.98772 0 1576000 -342.98772 -342.98772 0.2084388 0.02454986 0.25583992 0.34492661 -342.98772 0 1576046 -342.98772 -342.98772 0.029036767 -0.0052244608 0.050982916 0.041351847 -342.98772 0 Loop time of 0.271974 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 = -342.98485494 -342.987722758 -342.987722758 Force two-norm initial, final = 0.860646 9.68484e-05 Force max component initial, final = 0.799961 6.31708e-05 Final line search alpha, max atom move = 1 6.31708e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19894 | 0.19894 | 0.19894 | 0.0 | 73.15 Neigh | 0.029314 | 0.029314 | 0.029314 | 0.0 | 10.78 Comm | 0.011948 | 0.011948 | 0.011948 | 0.0 | 4.39 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.05 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.19 Other | | 0.0311 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576046 -342.93402 -342.93402 134.33809 -114.00807 -16.096954 533.1193 -342.93402 0 1576100 -342.93593 -342.93593 -12.322058 -8.1076988 -11.247948 -17.610526 -342.93593 0 1576200 -342.93601 -342.93601 -3.104577 -11.437951 1.7017391 0.42248135 -342.93601 0 1576300 -342.93601 -342.93601 0.31165661 1.0441709 -0.54671331 0.43751222 -342.93601 0 1576400 -342.93601 -342.93601 -0.014737385 -0.02438108 -0.027732665 0.0079015898 -342.93601 0 1576500 -342.93601 -342.93601 -0.00020631051 -0.0032198555 0.0038920712 -0.0012911473 -342.93601 0 1576600 -342.93601 -342.93601 0.00016681753 0.00017349064 0.00017271695 0.000154245 -342.93601 0 1576700 -342.93601 -342.93601 3.0026491e-07 4.5913189e-07 -4.0591484e-07 8.4757769e-07 -342.93601 0 1576800 -342.93601 -342.93601 -1.6339157e-07 -1.2108831e-07 -1.8864275e-07 -1.8044365e-07 -342.93601 0 1576900 -342.93601 -342.93601 2.020775e-08 1.1729256e-08 2.4012608e-08 2.4881385e-08 -342.93601 0 1576911 -342.93601 -342.93601 1.9284466e-09 9.4469237e-10 2.2114511e-09 2.6291963e-09 -342.93601 0 Loop time of 0.505652 on 1 procs for 865 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.934020769 -342.936009975 -342.936009975 Force two-norm initial, final = 0.698016 4.88421e-12 Force max component initial, final = 0.660591 3.25759e-12 Final line search alpha, max atom move = 1 3.25759e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40814 | 0.40814 | 0.40814 | 0.0 | 80.72 Neigh | 0.017736 | 0.017736 | 0.017736 | 0.0 | 3.51 Comm | 0.015538 | 0.015538 | 0.015538 | 0.0 | 3.07 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.04 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.16 Other | | 0.06324 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1576911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576911 -342.9006 -342.9006 96.652819 -72.581165 -11.682184 374.22181 -342.9006 0 1577000 -342.90158 -342.90158 -4.6527882 -0.79886595 -0.682569 -12.47693 -342.90158 0 1577100 -342.9016 -342.9016 0.85116836 0.84795321 0.82019653 0.88535533 -342.9016 0 1577200 -342.9016 -342.9016 -0.14846063 -0.78529807 0.44140624 -0.10149005 -342.9016 0 1577300 -342.9016 -342.9016 0.19886853 0.23989994 0.1876944 0.16901125 -342.9016 0 1577331 -342.9016 -342.9016 2.182576e-05 -0.0007773452 0.0049179244 -0.0040751019 -342.9016 0 Loop time of 0.227492 on 1 procs for 420 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 = -342.900598193 -342.901603936 -342.901603936 Force two-norm initial, final = 0.488573 1.88292e-05 Force max component initial, final = 0.463777 6.09551e-06 Final line search alpha, max atom move = 1 6.09551e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16978 | 0.16978 | 0.16978 | 0.0 | 74.63 Neigh | 0.020829 | 0.020829 | 0.020829 | 0.0 | 9.16 Comm | 0.0095277 | 0.0095277 | 0.0095277 | 0.0 | 4.19 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.04 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.18 Other | | 0.02687 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1577331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577331 -342.88234 -342.88234 52.889916 -42.140822 -8.8486308 209.6592 -342.88234 0 1577400 -342.88268 -342.88268 -10.21569 -13.336561 -11.91654 -5.3939686 -342.88268 0 1577500 -342.88269 -342.88269 -3.3618179 -2.0435782 -3.7631533 -4.2787224 -342.88269 0 1577600 -342.88269 -342.88269 -0.38264329 -0.71446369 -1.322691 0.88922481 -342.88269 0 1577700 -342.88269 -342.88269 -0.02366873 -0.029242742 -0.036748621 -0.0050148256 -342.88269 0 1577800 -342.88269 -342.88269 -0.00054315843 0.00053087998 -0.0041223928 0.0019620376 -342.88269 0 1577900 -342.88269 -342.88269 -8.9593178e-05 -7.4628984e-05 -9.4928309e-05 -9.922224e-05 -342.88269 0 1578000 -342.88269 -342.88269 -1.2313941e-05 -1.9830448e-05 -2.9460623e-05 1.2349247e-05 -342.88269 0 1578100 -342.88269 -342.88269 3.218017e-08 -2.9364774e-07 8.2399313e-07 -4.3380488e-07 -342.88269 0 1578148 -342.88269 -342.88269 6.0334475e-09 5.4335334e-09 4.8856511e-09 7.781158e-09 -342.88269 0 Loop time of 0.384757 on 1 procs for 817 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.882343028 -342.88269384 -342.88269384 Force two-norm initial, final = 0.275108 1.50206e-11 Force max component initial, final = 0.259864 9.64412e-12 Final line search alpha, max atom move = 1 9.64412e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30514 | 0.30514 | 0.30514 | 0.0 | 79.31 Neigh | 0.014822 | 0.014822 | 0.014822 | 0.0 | 3.85 Comm | 0.01554 | 0.01554 | 0.01554 | 0.0 | 4.04 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.04 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.19 Other | | 0.04834 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1578148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578148 -342.87766 -342.87766 14.202905 -11.079623 -2.548977 56.237317 -342.87766 0 1578200 -342.87772 -342.87772 -0.89821905 -4.0268579 2.9958649 -1.6636642 -342.87772 0 1578300 -342.87772 -342.87772 -0.65669141 0.58304896 -1.8955155 -0.65760766 -342.87772 0 1578400 -342.87772 -342.87772 0.0508645 0.71822523 0.21187023 -0.77750196 -342.87772 0 1578500 -342.87772 -342.87772 -0.0067972232 0.00947231 0.0040953176 -0.033959297 -342.87772 0 1578600 -342.87772 -342.87772 0.00059352272 0.0015081491 -0.00019641179 0.00046883082 -342.87772 0 1578700 -342.87772 -342.87772 1.3563388e-05 -0.00010749683 -0.00036823059 0.00051641758 -342.87772 0 1578800 -342.87772 -342.87772 -1.2844746e-06 -1.908985e-06 7.815551e-07 -2.7259939e-06 -342.87772 0 1578859 -342.87772 -342.87772 -3.7017703e-06 -3.7038385e-06 -3.7565336e-06 -3.644939e-06 -342.87772 0 Loop time of 0.344691 on 1 procs for 711 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 = -342.877656545 -342.87772168 -342.87772168 Force two-norm initial, final = 0.0777062 7.95436e-09 Force max component initial, final = 0.0697084 4.65645e-09 Final line search alpha, max atom move = 1 4.65645e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27487 | 0.27487 | 0.27487 | 0.0 | 79.74 Neigh | 0.0085452 | 0.0085452 | 0.0085452 | 0.0 | 2.48 Comm | 0.013613 | 0.013613 | 0.013613 | 0.0 | 3.95 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.04 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.22 Other | | 0.04677 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1578859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578859 -342.88605 -342.88605 -22.108399 19.882202 5.0974212 -91.30482 -342.88605 0 1578900 -342.88615 -342.88615 -8.4314425 0.047943037 -15.583972 -9.7582987 -342.88615 0 1579000 -342.88616 -342.88616 0.63699599 0.19841672 1.3652081 0.34736317 -342.88616 0 1579100 -342.88616 -342.88616 0.038722748 0.22556436 0.014873966 -0.12427008 -342.88616 0 1579200 -342.88616 -342.88616 0.053308076 0.096871084 0.025585402 0.037467741 -342.88616 0 1579300 -342.88616 -342.88616 0.17269752 0.26035639 0.20869019 0.049045977 -342.88616 0 1579400 -342.88616 -342.88616 0.032537274 0.026786294 -0.023747482 0.094573012 -342.88616 0 1579500 -342.88616 -342.88616 0.0084822653 0.0069613402 0.024697063 -0.0062116069 -342.88616 0 1579600 -342.88616 -342.88616 -0.015650316 -0.012645154 -0.028147429 -0.0061583643 -342.88616 0 1579700 -342.88616 -342.88616 -0.00050412337 -0.00040656019 -0.00050945854 -0.00059635137 -342.88616 0 1579740 -342.88616 -342.88616 -1.4423105e-05 0.00014895876 -5.5069752e-05 -0.00013715832 -342.88616 0 Loop time of 0.415326 on 1 procs for 881 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 = -342.886054238 -342.886158715 -342.886158715 Force two-norm initial, final = 0.122319 2.66369e-07 Force max component initial, final = 0.113178 1.84635e-07 Final line search alpha, max atom move = 1 1.84635e-07 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33462 | 0.33462 | 0.33462 | 0.0 | 80.57 Neigh | 0.010162 | 0.010162 | 0.010162 | 0.0 | 2.45 Comm | 0.016289 | 0.016289 | 0.016289 | 0.0 | 3.92 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.04 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.21 Other | | 0.05322 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1579740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579740 -342.90841 -342.90841 -59.834334 49.870064 10.9486 -240.32167 -342.90841 0 1579800 -342.90885 -342.90885 0.31511069 5.374292 -0.77308476 -3.6558752 -342.90885 0 1579900 -342.90887 -342.90887 2.3639027 2.9859995 1.5032549 2.6024535 -342.90887 0 1580000 -342.90887 -342.90887 0.1227465 0.22311762 -0.038162345 0.18328421 -342.90887 0 1580100 -342.90887 -342.90887 0.05239398 0.08199652 0.028236738 0.046948681 -342.90887 0 1580200 -342.90887 -342.90887 -0.0058189197 -0.010188477 0.00271999 -0.0099882718 -342.90887 0 1580300 -342.90887 -342.90887 -0.00053574901 -0.0013102608 6.9311777e-05 -0.00036629796 -342.90887 0 1580400 -342.90887 -342.90887 -1.3929456e-05 -2.0938627e-05 -8.0830293e-06 -1.2766711e-05 -342.90887 0 1580403 -342.90887 -342.90887 3.8437982e-06 -1.4247668e-05 7.0493597e-06 1.8729703e-05 -342.90887 0 Loop time of 0.32526 on 1 procs for 663 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 = -342.908406871 -342.908870639 -342.908870639 Force two-norm initial, final = 0.315114 3.65323e-08 Force max component initial, final = 0.297885 2.32168e-08 Final line search alpha, max atom move = 1 2.32168e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25339 | 0.25339 | 0.25339 | 0.0 | 77.90 Neigh | 0.018629 | 0.018629 | 0.018629 | 0.0 | 5.73 Comm | 0.013154 | 0.013154 | 0.013154 | 0.0 | 4.04 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.05 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.17 Other | | 0.03937 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1580403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580403 -342.94637 -342.94637 -98.562637 80.834606 14.941722 -391.46424 -342.94637 0 1580500 -342.94752 -342.94752 -3.9492525 0.77468673 -7.2139187 -5.4085254 -342.94752 0 1580600 -342.94755 -342.94755 0.75215529 0.70746012 0.36448727 1.1845185 -342.94755 0 1580700 -342.94755 -342.94755 -2.2508482 -0.73165159 -2.6948788 -3.3260143 -342.94755 0 1580800 -342.94755 -342.94755 -0.33014988 -0.24420097 -0.32351409 -0.42273458 -342.94755 0 1580900 -342.94755 -342.94755 1.8667483e-07 0.00037391219 0.00032464959 -0.00069800175 -342.94755 0 1581000 -342.94755 -342.94755 0.00025911731 6.0291659e-05 0.00034472096 0.00037233932 -342.94755 0 1581082 -342.94755 -342.94755 4.248946e-06 6.7197229e-06 9.3428505e-06 -3.3157355e-06 -342.94755 0 Loop time of 0.370484 on 1 procs for 679 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.946368774 -342.947546065 -342.947546065 Force two-norm initial, final = 0.511979 1.4872e-08 Force max component initial, final = 0.485191 1.15784e-08 Final line search alpha, max atom move = 1 1.15784e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29308 | 0.29308 | 0.29308 | 0.0 | 79.11 Neigh | 0.019539 | 0.019539 | 0.019539 | 0.0 | 5.27 Comm | 0.013934 | 0.013934 | 0.013934 | 0.0 | 3.76 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.18 Other | | 0.04317 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1581082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581082 -343.00178 -343.00178 -127.02062 125.2948 21.268656 -527.62531 -343.00178 0 1581100 -343.00364 -343.00364 -9.0055113 -12.225722 2.9111357 -17.701948 -343.00364 0 1581200 -343.00388 -343.00388 -6.2707673 -14.8383 -3.729207 -0.24479454 -343.00388 0 1581300 -343.0039 -343.0039 -1.7266234 -0.3437412 -3.3785877 -1.4575412 -343.0039 0 1581400 -343.0039 -343.0039 -0.10709345 -0.25118798 0.033045219 -0.10313759 -343.0039 0 1581500 -343.0039 -343.0039 0.0095186126 -0.053351632 -0.095682327 0.1775898 -343.0039 0 1581600 -343.0039 -343.0039 0.00065303008 0.00069808479 0.00033153909 0.00092946637 -343.0039 0 1581663 -343.0039 -343.0039 1.6854747e-05 2.341461e-05 1.0613953e-05 1.653568e-05 -343.0039 0 Loop time of 0.310166 on 1 procs for 581 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 = -343.001775641 -343.003899173 -343.003899173 Force two-norm initial, final = 0.693939 3.925e-08 Force max component initial, final = 0.653866 2.90085e-08 Final line search alpha, max atom move = 1 2.90085e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22988 | 0.22988 | 0.22988 | 0.0 | 74.12 Neigh | 0.031035 | 0.031035 | 0.031035 | 0.0 | 10.01 Comm | 0.012917 | 0.012917 | 0.012917 | 0.0 | 4.16 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.04 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.18 Other | | 0.03565 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1581663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581663 -343.07557 -343.07557 -121.52155 210.57332 35.829988 -610.96796 -343.07557 0 1581700 -343.07824 -343.07824 -38.757266 -90.978604 -40.127096 14.833901 -343.07824 0 1581800 -343.0784 -343.0784 -1.704549 -1.0556226 -3.0548298 -1.0031946 -343.0784 0 1581900 -343.07843 -343.07843 0.096677735 -0.039979215 0.51315099 -0.18313857 -343.07843 0 1582000 -343.07843 -343.07843 -0.010966703 -0.056431168 0.064923278 -0.04139222 -343.07843 0 1582100 -343.07843 -343.07843 0.056018342 0.090492666 -0.086901877 0.16446424 -343.07843 0 1582200 -343.07843 -343.07843 0.025582484 0.10236676 -0.073537248 0.047917943 -343.07843 0 1582300 -343.07843 -343.07843 0.0046122481 -0.0067311226 0.011783975 0.0087838921 -343.07843 0 1582400 -343.07843 -343.07843 0.0012418255 0.0022592344 0.00036302716 0.0011032149 -343.07843 0 1582500 -343.07843 -343.07843 7.4739207e-06 3.692025e-05 -6.6593504e-05 5.2095016e-05 -343.07843 0 1582600 -343.07843 -343.07843 3.5532202e-09 -2.4600546e-08 -8.3304558e-08 1.1856476e-07 -343.07843 0 1582685 -343.07843 -343.07843 -1.5381826e-09 1.7527056e-09 -7.4540373e-11 -6.2927131e-09 -343.07843 0 Loop time of 0.520347 on 1 procs for 1022 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.075567086 -343.078428765 -343.078428765 Force two-norm initial, final = 0.825882 9.55884e-12 Force max component initial, final = 0.757018 7.79814e-12 Final line search alpha, max atom move = 1 7.79814e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40068 | 0.40068 | 0.40068 | 0.0 | 77.00 Neigh | 0.031937 | 0.031937 | 0.031937 | 0.0 | 6.14 Comm | 0.021836 | 0.021836 | 0.021836 | 0.0 | 4.20 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.04 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.22 Other | | 0.06452 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582685 -343.16707 -343.16707 -82.064715 333.36449 58.986437 -638.54507 -343.16707 0 1582700 -343.16962 -343.16962 -309.65541 -493.38515 -375.90186 -59.679213 -343.16962 0 1582800 -343.17027 -343.17027 4.5185837 -5.8734942 13.923564 5.5056809 -343.17027 0 1582900 -343.17031 -343.17031 1.1752658 1.8456805 3.3770772 -1.6969602 -343.17031 0 1583000 -343.17031 -343.17031 -0.025418259 0.41251998 -0.23122037 -0.25755439 -343.17031 0 1583100 -343.17031 -343.17031 -0.02549333 -0.02133714 -0.020542411 -0.034600439 -343.17031 0 1583200 -343.17031 -343.17031 -0.0012963213 0.002472838 -0.0009580316 -0.0054037704 -343.17031 0 1583300 -343.17031 -343.17031 3.0619739e-07 -2.2783631e-06 8.043029e-06 -4.8460737e-06 -343.17031 0 1583400 -343.17031 -343.17031 -6.658936e-07 5.4919333e-06 -5.956662e-06 -1.5329521e-06 -343.17031 0 1583474 -343.17031 -343.17031 -1.163323e-08 -6.0200302e-09 -4.1593842e-08 1.2714183e-08 -343.17031 0 Loop time of 0.449481 on 1 procs for 789 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.16706934 -343.170308965 -343.170308965 Force two-norm initial, final = 0.919072 6.16155e-11 Force max component initial, final = 0.791048 5.1524e-11 Final line search alpha, max atom move = 1 5.1524e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34629 | 0.34629 | 0.34629 | 0.0 | 77.04 Neigh | 0.030494 | 0.030494 | 0.030494 | 0.0 | 6.78 Comm | 0.019477 | 0.019477 | 0.019477 | 0.0 | 4.33 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.19 Other | | 0.0522 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1583474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583474 -343.27484 -343.27484 -28.918809 468.53074 85.161846 -640.44901 -343.27484 0 1583500 -343.27801 -343.27801 -20.641383 -23.259016 -11.658823 -27.006308 -343.27801 0 1583600 -343.27826 -343.27826 -0.83881481 1.2706954 -1.7552402 -2.0318997 -343.27826 0 1583700 -343.27828 -343.27828 0.2904507 0.30510933 0.36973498 0.1965078 -343.27828 0 1583800 -343.27828 -343.27828 0.17561176 0.18502272 0.12300426 0.21880828 -343.27828 0 1583900 -343.27828 -343.27828 0.0002361288 -0.063593189 0.0067810686 0.057520507 -343.27828 0 1584000 -343.27828 -343.27828 0.00017939174 0.00022973999 0.00015892613 0.0001495091 -343.27828 0 1584100 -343.27828 -343.27828 3.9331252e-06 4.0528574e-06 2.9887553e-06 4.7577628e-06 -343.27828 0 1584144 -343.27828 -343.27828 4.0633926e-08 2.8845956e-07 3.7402699e-08 -2.0396049e-07 -343.27828 0 Loop time of 0.313667 on 1 procs for 670 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 = -343.274836892 -343.278283647 -343.278283647 Force two-norm initial, final = 1.01054 4.56967e-10 Force max component initial, final = 0.793294 3.57112e-10 Final line search alpha, max atom move = 1 3.57112e-10 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23515 | 0.23515 | 0.23515 | 0.0 | 74.97 Neigh | 0.027535 | 0.027535 | 0.027535 | 0.0 | 8.78 Comm | 0.013396 | 0.013396 | 0.013396 | 0.0 | 4.27 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.04 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.17 Other | | 0.03691 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 116 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584144 -343.39525 -343.39525 20.049161 592.92663 100.80363 -633.58277 -343.39525 0 1584200 -343.39869 -343.39869 -25.289343 -23.061186 20.120553 -72.927396 -343.39869 0 1584300 -343.39881 -343.39881 -2.9915688 -1.7975611 -3.7739813 -3.4031641 -343.39881 0 1584400 -343.39882 -343.39882 -0.082759474 -0.019541546 -0.11152316 -0.11721371 -343.39882 0 1584500 -343.39882 -343.39882 -0.41826766 -0.66116196 -0.56081348 -0.032827546 -343.39882 0 1584571 -343.39882 -343.39882 0.016635413 0.015781585 0.029922456 0.0042021987 -343.39882 0 Loop time of 0.252022 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.395252571 -343.398821469 -343.398821469 Force two-norm initial, final = 1.10203 5.62107e-05 Force max component initial, final = 0.784717 3.70643e-05 Final line search alpha, max atom move = 1 3.70643e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1717 | 0.1717 | 0.1717 | 0.0 | 68.13 Neigh | 0.039078 | 0.039078 | 0.039078 | 0.0 | 15.51 Comm | 0.011846 | 0.011846 | 0.011846 | 0.0 | 4.70 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.04 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.19 Other | | 0.02882 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 154 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584571 -343.51816 -343.51816 27.226341 625.12533 92.425758 -635.87206 -343.51816 0 1584600 -343.5216 -343.5216 88.770006 112.60303 131.28978 22.417207 -343.5216 0 1584700 -343.52184 -343.52184 -0.49473216 -11.467798 -33.613363 43.596965 -343.52184 0 1584800 -343.52185 -343.52185 1.3327089 1.6301896 1.5769707 0.79096652 -343.52185 0 1584900 -343.52185 -343.52185 -0.026662582 -0.066438775 0.0025711313 -0.016120101 -343.52185 0 1585000 -343.52185 -343.52185 0.010018701 0.010610985 -0.0090563907 0.028501509 -343.52185 0 1585100 -343.52185 -343.52185 0.00060364752 0.0011216661 0.0010215972 -0.00033232078 -343.52185 0 1585200 -343.52185 -343.52185 2.3908637e-05 2.330013e-05 3.8139436e-05 1.0286344e-05 -343.52185 0 1585300 -343.52185 -343.52185 -3.7620355e-07 -7.337503e-07 -5.5764399e-08 -3.3909595e-07 -343.52185 0 1585307 -343.52185 -343.52185 -6.5495092e-08 -5.1784359e-07 -4.1690873e-07 7.3826704e-07 -343.52185 0 Loop time of 0.385972 on 1 procs for 736 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 = -343.518161596 -343.521854172 -343.521854172 Force two-norm initial, final = 1.13044 1.71655e-09 Force max component initial, final = 0.787531 9.14827e-10 Final line search alpha, max atom move = 1 9.14827e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28609 | 0.28609 | 0.28609 | 0.0 | 74.12 Neigh | 0.03488 | 0.03488 | 0.03488 | 0.0 | 9.04 Comm | 0.016827 | 0.016827 | 0.016827 | 0.0 | 4.36 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.05 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.21 Other | | 0.04718 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 118 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585307 -343.6274 -343.6274 1.6612839 540.32039 84.392442 -619.72898 -343.6274 0 1585400 -343.63091 -343.63091 6.7330413 18.781295 20.069789 -18.65196 -343.63091 0 1585500 -343.63098 -343.63098 1.0045787 1.7869523 2.2300302 -1.0032464 -343.63098 0 1585600 -343.63098 -343.63098 -0.30795427 0.8317513 -1.8554825 0.099868355 -343.63098 0 1585700 -343.63098 -343.63098 -0.039324078 -0.026775297 -0.10013599 0.0089390577 -343.63098 0 1585800 -343.63098 -343.63098 1.5252983e-05 5.4170645e-05 1.4561903e-05 -2.2973598e-05 -343.63098 0 1585900 -343.63098 -343.63098 -5.9746675e-07 9.5904425e-08 8.0633175e-08 -1.9689378e-06 -343.63098 0 1586000 -343.63098 -343.63098 1.5963386e-08 1.9917602e-08 6.4122978e-09 2.1560257e-08 -343.63098 0 1586100 -343.63098 -343.63098 -9.1509037e-11 2.4779041e-10 -2.4420907e-09 1.9197732e-09 -343.63098 0 1586166 -343.63098 -343.63098 -9.323276e-10 1.9834971e-09 -1.9823303e-09 -2.7981496e-09 -343.63098 0 Loop time of 0.585477 on 1 procs for 859 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.627399536 -343.630981737 -343.630981737 Force two-norm initial, final = 1.04484 4.98968e-12 Force max component initial, final = 0.767551 3.46734e-12 Final line search alpha, max atom move = 1 3.46734e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44937 | 0.44937 | 0.44937 | 0.0 | 76.75 Neigh | 0.024828 | 0.024828 | 0.024828 | 0.0 | 4.24 Comm | 0.024403 | 0.024403 | 0.024403 | 0.0 | 4.17 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.15 Other | | 0.0858 | | | 14.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1586166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586166 -343.7149 -343.7149 -73.189648 263.67256 123.31304 -606.55454 -343.7149 0 1586200 -343.71822 -343.71822 -25.51638 -7.7707956 -28.183931 -40.594415 -343.71822 0 1586300 -343.71846 -343.71846 2.9214985 9.3754087 3.8122196 -4.4231329 -343.71846 0 1586400 -343.71847 -343.71847 -0.053893169 -0.33430784 -0.64346528 0.81609361 -343.71847 0 1586500 -343.71847 -343.71847 0.051721015 -0.055494796 -0.032802737 0.24346058 -343.71847 0 1586600 -343.71847 -343.71847 -0.036942591 -0.082794371 0.017662556 -0.045695958 -343.71847 0 1586700 -343.71847 -343.71847 -0.041546491 0.022649808 -0.083028973 -0.064260308 -343.71847 0 1586800 -343.71847 -343.71847 -0.017684928 -0.016418071 -0.0051322329 -0.031504479 -343.71847 0 1586900 -343.71847 -343.71847 0.00033841454 0.0064743141 -0.0009906195 -0.004468451 -343.71847 0 1587000 -343.71847 -343.71847 -0.00031422874 -0.0008338313 5.4809792e-05 -0.00016366472 -343.71847 0 1587100 -343.71847 -343.71847 -2.708167e-07 -4.1476293e-06 3.7576436e-06 -4.2246436e-07 -343.71847 0 1587104 -343.71847 -343.71847 -1.3927346e-06 4.1410778e-07 -3.1059046e-06 -1.486407e-06 -343.71847 0 Loop time of 0.434926 on 1 procs for 938 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.714904496 -343.718468745 -343.718468745 Force two-norm initial, final = 0.8584 4.65989e-09 Force max component initial, final = 0.751244 3.84637e-09 Final line search alpha, max atom move = 1 3.84637e-09 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34071 | 0.34071 | 0.34071 | 0.0 | 78.34 Neigh | 0.02155 | 0.02155 | 0.02155 | 0.0 | 4.95 Comm | 0.017358 | 0.017358 | 0.017358 | 0.0 | 3.99 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.05 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.21 Other | | 0.05417 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1587104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587104 -343.7883 -343.7883 -214.97533 -188.12093 185.74897 -642.55404 -343.7883 0 1587200 -343.79246 -343.79246 -4.5447584 1.8624935 4.463389 -19.960158 -343.79246 0 1587300 -343.79252 -343.79252 -3.8857402 -6.4136132 -1.6066256 -3.6369818 -343.79252 0 1587400 -343.79252 -343.79252 -1.1159678 -0.48085357 -1.5267755 -1.3402742 -343.79252 0 1587500 -343.79252 -343.79252 -0.84512188 -1.1480938 -0.99374201 -0.39352983 -343.79252 0 1587600 -343.79252 -343.79252 0.20632431 0.21335378 0.29373244 0.11188672 -343.79252 0 1587700 -343.79252 -343.79252 0.017506922 0.036561759 0.0093343285 0.0066246799 -343.79252 0 1587716 -343.79252 -343.79252 0.025984911 0.025038708 0.03862176 0.014294265 -343.79252 0 Loop time of 0.305792 on 1 procs for 612 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 = -343.788300852 -343.7925172 -343.7925172 Force two-norm initial, final = 0.888184 6.51333e-05 Force max component initial, final = 0.795772 4.78071e-05 Final line search alpha, max atom move = 1 4.78071e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2209 | 0.2209 | 0.2209 | 0.0 | 72.24 Neigh | 0.035989 | 0.035989 | 0.035989 | 0.0 | 11.77 Comm | 0.013433 | 0.013433 | 0.013433 | 0.0 | 4.39 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.04 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.19 Other | | 0.03477 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 138 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587716 -343.85357 -343.85357 -328.79463 -578.73822 236.92125 -644.56692 -343.85357 0 1587800 -343.85777 -343.85777 5.7993892 -17.296762 15.677186 19.017744 -343.85777 0 1587900 -343.85788 -343.85788 3.5310166 0.05556128 7.1284892 3.4089992 -343.85788 0 1588000 -343.85789 -343.85789 -0.04869371 1.4309163 -0.20198783 -1.3750096 -343.85789 0 1588100 -343.85789 -343.85789 -0.13359769 0.099053798 -0.55918222 0.059335363 -343.85789 0 1588200 -343.85789 -343.85789 -0.11465698 0.0022435331 -0.24824529 -0.097969198 -343.85789 0 1588300 -343.85789 -343.85789 -0.057708345 -0.00030594025 -0.11260288 -0.060216218 -343.85789 0 1588400 -343.85789 -343.85789 -0.078226186 -0.0092193262 -0.13885967 -0.086599568 -343.85789 0 1588500 -343.85789 -343.85789 -0.0010392397 -0.0017223744 0.0020734471 -0.0034687917 -343.85789 0 1588540 -343.85789 -343.85789 -0.0084606423 -0.0096648974 -0.0051891432 -0.010527886 -343.85789 0 Loop time of 0.496915 on 1 procs for 824 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.853569927 -343.857889818 -343.857889818 Force two-norm initial, final = 1.1337 1.90148e-05 Force max component initial, final = 0.798089 1.30357e-05 Final line search alpha, max atom move = 1 1.30357e-05 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39594 | 0.39594 | 0.39594 | 0.0 | 79.68 Neigh | 0.027056 | 0.027056 | 0.027056 | 0.0 | 5.44 Comm | 0.016016 | 0.016016 | 0.016016 | 0.0 | 3.22 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.04 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.15 Other | | 0.05696 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1588540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588540 -343.90028 -343.90028 -257.89879 -680.75818 311.24402 -404.18221 -343.90028 0 1588600 -343.90257 -343.90257 -9.8518792 5.6191124 -23.445756 -11.728994 -343.90257 0 1588700 -343.90262 -343.90262 -0.0014664535 -0.78813199 1.7092856 -0.92555302 -343.90262 0 1588800 -343.90263 -343.90263 0.054858419 -0.51167575 0.78699252 -0.11074152 -343.90263 0 1588900 -343.90263 -343.90263 -0.075585205 -0.023079059 -0.1089044 -0.094772154 -343.90263 0 1589000 -343.90263 -343.90263 -0.8206993 -0.94960514 -0.64358224 -0.86891053 -343.90263 0 1589100 -343.90263 -343.90263 0.003852945 0.0031153413 0.0047091985 0.003734295 -343.90263 0 1589168 -343.90263 -343.90263 2.7990531e-06 7.063723e-06 -1.2269121e-05 1.3602557e-05 -343.90263 0 Loop time of 0.407182 on 1 procs for 628 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.900275431 -343.902629894 -343.902629894 Force two-norm initial, final = 1.06437 3.92532e-08 Force max component initial, final = 0.842655 1.68366e-08 Final line search alpha, max atom move = 1 1.68366e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29293 | 0.29293 | 0.29293 | 0.0 | 71.94 Neigh | 0.06183 | 0.06183 | 0.06183 | 0.0 | 15.18 Comm | 0.01303 | 0.01303 | 0.01303 | 0.0 | 3.20 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.15 Other | | 0.03865 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1589168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589168 -343.91596 -343.91596 -40.341868 -538.77835 398.48942 19.263321 -343.91596 0 1589200 -343.91697 -343.91697 7.5957643 11.707567 2.8866393 8.1930869 -343.91697 0 1589300 -343.917 -343.917 -4.4149172 -11.989881 0.924852 -2.1797224 -343.917 0 1589400 -343.91701 -343.91701 -0.70672062 1.0855872 -0.72340354 -2.4823455 -343.91701 0 1589500 -343.91701 -343.91701 0.56947251 0.31201411 0.98326488 0.41313852 -343.91701 0 1589600 -343.91701 -343.91701 0.034784123 0.031794439 0.061133842 0.011424089 -343.91701 0 1589700 -343.91701 -343.91701 0.016335367 0.0096393773 0.015714039 0.023652686 -343.91701 0 1589800 -343.91701 -343.91701 4.815894e-05 0.00010919167 0.00014702424 -0.00011173909 -343.91701 0 1589900 -343.91701 -343.91701 -6.3269341e-06 -2.0587634e-05 -1.0160156e-06 2.6228476e-06 -343.91701 0 1589920 -343.91701 -343.91701 -5.9100744e-07 5.0558759e-07 -1.3914175e-06 -8.8719242e-07 -343.91701 0 Loop time of 0.318993 on 1 procs for 752 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 = -343.915957945 -343.917012559 -343.917012559 Force two-norm initial, final = 0.835772 2.26037e-09 Force max component initial, final = 0.66677 1.72093e-09 Final line search alpha, max atom move = 1 1.72093e-09 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25442 | 0.25442 | 0.25442 | 0.0 | 79.76 Neigh | 0.0097446 | 0.0097446 | 0.0097446 | 0.0 | 3.05 Comm | 0.013179 | 0.013179 | 0.013179 | 0.0 | 4.13 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.05 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.22 Other | | 0.0408 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 1589920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589920 -343.90041 -343.90041 193.22639 -274.8888 467.83731 386.73067 -343.90041 0 1590000 -343.90216 -343.90216 3.6077551 -0.39710141 3.5498292 7.6705376 -343.90216 0 1590100 -343.90218 -343.90218 -4.2463715 0.24211527 6.1510191 -19.132249 -343.90218 0 1590200 -343.90219 -343.90219 -0.089354315 -0.14643706 -0.39298236 0.27135647 -343.90219 0 1590300 -343.90219 -343.90219 0.0948505 0.19930075 0.51651151 -0.43126076 -343.90219 0 1590400 -343.90219 -343.90219 -0.005024404 -0.0063907134 0.0004260355 -0.0091085342 -343.90219 0 1590500 -343.90219 -343.90219 -0.00039366748 -0.0030969554 0.00076039241 0.0011555605 -343.90219 0 1590600 -343.90219 -343.90219 -2.5617478e-05 -2.3155027e-05 -1.8000498e-05 -3.5696909e-05 -343.90219 0 1590700 -343.90219 -343.90219 -2.5168128e-09 1.8655701e-09 -8.3822621e-09 -1.0337463e-09 -343.90219 0 1590799 -343.90219 -343.90219 1.8667534e-09 5.5630995e-09 2.12735e-09 -2.0901893e-09 -343.90219 0 Loop time of 0.411979 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 = -343.900405502 -343.902187225 -343.902187225 Force two-norm initial, final = 0.839196 1.10926e-11 Force max component initial, final = 0.578958 6.889e-12 Final line search alpha, max atom move = 1 6.889e-12 Iterations, force evaluations = 879 1763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32263 | 0.32263 | 0.32263 | 0.0 | 78.31 Neigh | 0.020194 | 0.020194 | 0.020194 | 0.0 | 4.90 Comm | 0.016839 | 0.016839 | 0.016839 | 0.0 | 4.09 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.04 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.21 Other | | 0.05133 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1590799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590799 -343.862 -343.862 343.50937 -67.025065 507.61744 589.93574 -343.862 0 1590800 -343.86218 -343.86218 -216.49152 -453.79091 -70.174955 -125.50869 -343.86218 0 1590900 -343.86514 -343.86514 1.5439724 4.3594327 2.4052857 -2.1328012 -343.86514 0 1591000 -343.86516 -343.86516 -0.84549683 -1.0857401 -0.74592673 -0.70482363 -343.86516 0 1591100 -343.86517 -343.86517 0.26366792 0.26157731 0.22837572 0.30105073 -343.86517 0 1591200 -343.86517 -343.86517 0.099567657 0.14067994 0.068848814 0.089174219 -343.86517 0 1591205 -343.86517 -343.86517 -0.044938518 -0.050075976 -0.038083912 -0.046655666 -343.86517 0 Loop time of 0.258518 on 1 procs for 406 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.862004061 -343.865165869 -343.865165869 Force two-norm initial, final = 0.991006 0.000112335 Force max component initial, final = 0.730172 6.20187e-05 Final line search alpha, max atom move = 1 6.20187e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17505 | 0.17505 | 0.17505 | 0.0 | 67.71 Neigh | 0.035722 | 0.035722 | 0.035722 | 0.0 | 13.82 Comm | 0.01016 | 0.01016 | 0.01016 | 0.0 | 3.93 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.04 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.15 Other | | 0.03708 | | | 14.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591205 -343.91886 -343.91886 -360.93689 -153.13396 -366.34198 -563.33473 -343.91886 0 1591300 -343.92165 -343.92165 -2.5563105 -3.6733753 -3.0759636 -0.91959253 -343.92165 0 1591400 -343.92168 -343.92168 -0.32087719 -0.91329512 0.22777834 -0.27711478 -343.92168 0 1591500 -343.92168 -343.92168 0.19623292 -0.0046192428 0.21972234 0.37359567 -343.92168 0 1591600 -343.92168 -343.92168 0.0054422011 -0.22031799 0.35084614 -0.11420154 -343.92168 0 1591658 -343.92168 -343.92168 -0.0018584541 0.0021627368 -0.0068588576 -0.00087924148 -343.92168 0 Loop time of 0.2839 on 1 procs for 453 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.918861049 -343.921684589 -343.921684589 Force two-norm initial, final = 0.876024 1.38914e-05 Force max component initial, final = 0.697444 8.49046e-06 Final line search alpha, max atom move = 1 8.49046e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2003 | 0.2003 | 0.2003 | 0.0 | 70.55 Neigh | 0.042469 | 0.042469 | 0.042469 | 0.0 | 14.96 Comm | 0.011434 | 0.011434 | 0.011434 | 0.0 | 4.03 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.04 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.17 Other | | 0.0291 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591658 -343.86938 -343.86938 399.1857 4.7364464 557.96248 634.85818 -343.86938 0 1591700 -343.87268 -343.87268 -39.160334 -19.801018 -57.826609 -39.853374 -343.87268 0 1591800 -343.87281 -343.87281 5.9332913 13.538902 0.61355902 3.6474124 -343.87281 0 1591900 -343.87281 -343.87281 0.28755846 -0.88756949 1.8237012 -0.073456327 -343.87281 0 1592000 -343.87282 -343.87282 0.031061834 0.16374492 -0.054856084 -0.015703332 -343.87282 0 1592100 -343.87282 -343.87282 0.0087003646 0.0068552812 0.026829802 -0.0075839896 -343.87282 0 1592200 -343.87282 -343.87282 -0.00026255438 -0.00062175854 -0.00064012776 0.00047422315 -343.87282 0 1592248 -343.87282 -343.87282 5.339317e-05 5.3844744e-05 4.8120173e-05 5.8214593e-05 -343.87282 0 Loop time of 0.282576 on 1 procs for 590 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.869384161 -343.872815081 -343.872815081 Force two-norm initial, final = 1.07097 1.3317e-07 Force max component initial, final = 0.785764 7.20584e-08 Final line search alpha, max atom move = 1 7.20584e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21039 | 0.21039 | 0.21039 | 0.0 | 74.46 Neigh | 0.026256 | 0.026256 | 0.026256 | 0.0 | 9.29 Comm | 0.012268 | 0.012268 | 0.012268 | 0.0 | 4.34 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.04 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.18 Other | | 0.03303 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592248 -343.81001 -343.81001 355.27469 -55.117901 512.84692 608.09506 -343.81001 0 1592300 -343.81301 -343.81301 0.6081339 -3.1730082 -11.294393 16.291803 -343.81301 0 1592400 -343.81315 -343.81315 -3.1242179 -3.5016824 -3.5020752 -2.368896 -343.81315 0 1592500 -343.81316 -343.81316 0.3939715 0.73044522 0.63448013 -0.18301085 -343.81316 0 1592600 -343.81316 -343.81316 0.027798735 -0.15933258 0.37601449 -0.1332857 -343.81316 0 1592700 -343.81316 -343.81316 0.18171144 0.15278619 0.33612501 0.056223104 -343.81316 0 1592800 -343.81316 -343.81316 0.03662196 0.006378033 0.043004141 0.060483705 -343.81316 0 1592900 -343.81316 -343.81316 0.018217798 0.010710151 0.035405597 0.0085376458 -343.81316 0 1593000 -343.81316 -343.81316 0.00073226878 -6.9544801e-05 0.00031966898 0.0019466822 -343.81316 0 1593100 -343.81316 -343.81316 5.5154708e-05 4.6875401e-05 7.5818947e-05 4.2769774e-05 -343.81316 0 1593156 -343.81316 -343.81316 1.8548399e-05 -2.1103411e-05 4.7813246e-05 2.8935363e-05 -343.81316 0 Loop time of 0.396354 on 1 procs for 908 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 = -343.81000686 -343.813155909 -343.813155909 Force two-norm initial, final = 1.01069 8.44355e-08 Force max component initial, final = 0.75288 5.91956e-08 Final line search alpha, max atom move = 1 5.91956e-08 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30394 | 0.30394 | 0.30394 | 0.0 | 76.68 Neigh | 0.025276 | 0.025276 | 0.025276 | 0.0 | 6.38 Comm | 0.016698 | 0.016698 | 0.016698 | 0.0 | 4.21 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.06 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.19 Other | | 0.04945 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1593156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593156 -343.74908 -343.74908 225.28221 -186.94446 383.05593 479.73515 -343.74908 0 1593200 -343.75107 -343.75107 -41.73565 -62.72489 -0.6426067 -61.839455 -343.75107 0 1593300 -343.75115 -343.75115 8.4303765 12.660375 4.0401644 8.5905897 -343.75115 0 1593400 -343.75116 -343.75116 -0.11861137 -0.38281295 -2.9479871 2.9749659 -343.75116 0 1593500 -343.75116 -343.75116 0.32458551 0.30875568 0.32137769 0.34362317 -343.75116 0 1593600 -343.75116 -343.75116 -0.85483408 -0.32135536 -0.61753929 -1.6256076 -343.75116 0 1593700 -343.75116 -343.75116 -0.020238064 -0.024534178 -0.003161211 -0.033018803 -343.75116 0 1593800 -343.75116 -343.75116 -0.014706585 -0.011585089 -0.016550046 -0.015984619 -343.75116 0 1593900 -343.75116 -343.75116 0.00027414588 -0.00091635199 0.0013881774 0.00035061224 -343.75116 0 1594000 -343.75116 -343.75116 2.3578369e-06 1.7808736e-06 2.770175e-06 2.5224621e-06 -343.75116 0 1594096 -343.75116 -343.75116 4.9071036e-09 1.8822615e-09 5.0895965e-09 7.7494527e-09 -343.75116 0 Loop time of 0.639906 on 1 procs for 940 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.749084325 -343.751163635 -343.751163635 Force two-norm initial, final = 0.813044 1.38871e-11 Force max component initial, final = 0.594136 9.5973e-12 Final line search alpha, max atom move = 1 9.5973e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52635 | 0.52635 | 0.52635 | 0.0 | 82.25 Neigh | 0.022835 | 0.022835 | 0.022835 | 0.0 | 3.57 Comm | 0.018331 | 0.018331 | 0.018331 | 0.0 | 2.86 Output | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.07 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.13 Other | | 0.07108 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1594096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594096 -343.69505 -343.69505 65.905641 -301.69804 192.11597 307.29899 -343.69505 0 1594100 -343.69532 -343.69532 -358.92993 -263.27761 -448.72578 -364.7864 -343.69532 0 1594200 -343.696 -343.696 -1.1766335 3.6975003 -4.1427536 -3.0846473 -343.696 0 1594300 -343.696 -343.696 -0.25244282 -0.47420415 -1.1471253 0.86400104 -343.696 0 1594400 -343.696 -343.696 0.00099516291 -0.64804759 -0.057826107 0.70885919 -343.696 0 1594500 -343.69601 -343.69601 -0.030107048 0.093219084 -0.31220705 0.12866682 -343.69601 0 1594600 -343.69601 -343.69601 -0.0022639392 -0.0058065007 0.0062033165 -0.0071886333 -343.69601 0 1594700 -343.69601 -343.69601 -9.9661704e-05 0.0004374808 -0.00017097893 -0.00056548698 -343.69601 0 1594733 -343.69601 -343.69601 6.423331e-05 8.0146822e-05 0.0005830573 -0.00047050419 -343.69601 0 Loop time of 0.280578 on 1 procs for 637 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.695053522 -343.696005078 -343.696005078 Force two-norm initial, final = 0.594769 9.48493e-07 Force max component initial, final = 0.380658 7.22154e-07 Final line search alpha, max atom move = 1 7.22154e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20964 | 0.20964 | 0.20964 | 0.0 | 74.72 Neigh | 0.024281 | 0.024281 | 0.024281 | 0.0 | 8.65 Comm | 0.011961 | 0.011961 | 0.011961 | 0.0 | 4.26 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.04 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.20 Other | | 0.03401 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1594733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594733 -343.65282 -343.65282 -43.96058 -321.72958 22.830644 167.0172 -343.65282 0 1594800 -343.6531 -343.6531 1.2944895 -3.193241 6.5625803 0.51412926 -343.6531 0 1594900 -343.65311 -343.65311 0.5441567 -0.41781721 1.0391692 1.0111181 -343.65311 0 1595000 -343.65311 -343.65311 -0.70130927 -0.53964112 -0.70466662 -0.85962008 -343.65311 0 1595100 -343.65311 -343.65311 0.065892907 0.097583792 0.049044883 0.051050047 -343.65311 0 1595200 -343.65311 -343.65311 1.8378032e-05 -1.9377216e-05 -0.00043715721 0.00051166852 -343.65311 0 1595300 -343.65311 -343.65311 3.6085898e-07 2.7519828e-07 2.5018763e-06 -1.6944976e-06 -343.65311 0 1595400 -343.65311 -343.65311 -2.6327002e-08 -2.8694265e-08 -2.5317656e-08 -2.4969084e-08 -343.65311 0 1595500 -343.65311 -343.65311 -7.3013803e-09 7.2404742e-09 -2.8598019e-08 -5.4659646e-10 -343.65311 0 1595556 -343.65311 -343.65311 -1.3521032e-09 1.2241103e-09 -1.0701146e-09 -4.2103051e-09 -343.65311 0 Loop time of 0.347147 on 1 procs for 823 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 = -343.65282271 -343.653108128 -343.653108128 Force two-norm initial, final = 0.453573 5.9393e-12 Force max component initial, final = 0.398559 5.21473e-12 Final line search alpha, max atom move = 1 5.21473e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27399 | 0.27399 | 0.27399 | 0.0 | 78.93 Neigh | 0.010784 | 0.010784 | 0.010784 | 0.0 | 3.11 Comm | 0.014757 | 0.014757 | 0.014757 | 0.0 | 4.25 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.04 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.21 Other | | 0.04675 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 49 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 : 1595556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595556 -343.62373 -343.62373 -68.661599 -245.50754 -54.310336 93.833078 -343.62373 0 1595600 -343.62382 -343.62382 -1.0748829 0.5286773 -2.0795043 -1.6738216 -343.62382 0 1595700 -343.62382 -343.62382 0.18236367 0.12789181 0.46051161 -0.041312396 -343.62382 0 1595800 -343.62382 -343.62382 0.029055979 0.033605519 -0.029412654 0.082975072 -343.62382 0 1595900 -343.62382 -343.62382 0.025042736 0.031442219 0.070819933 -0.027133944 -343.62382 0 1596000 -343.62382 -343.62382 0.0017795314 -0.0031820018 -0.003203734 0.01172433 -343.62382 0 1596100 -343.62382 -343.62382 -7.8574653e-07 -1.1733798e-06 -1.8196063e-06 6.3574648e-07 -343.62382 0 1596200 -343.62382 -343.62382 -3.151589e-08 -3.3384898e-08 -2.3210603e-08 -3.7952168e-08 -343.62382 0 1596294 -343.62382 -343.62382 4.6885537e-09 4.0827007e-09 -4.7910727e-10 1.0462068e-08 -343.62382 0 Loop time of 0.286421 on 1 procs for 738 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 = -343.62373324 -343.62382213 -343.62382213 Force two-norm initial, final = 0.333696 1.40273e-11 Force max component initial, final = 0.304123 1.29576e-11 Final line search alpha, max atom move = 1 1.29576e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2278 | 0.2278 | 0.2278 | 0.0 | 79.53 Neigh | 0.0070901 | 0.0070901 | 0.0070901 | 0.0 | 2.48 Comm | 0.012628 | 0.012628 | 0.012628 | 0.0 | 4.41 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.05 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.22 Other | | 0.03814 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1596294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596294 -343.60922 -343.60922 -36.816953 -122.70564 -51.495013 63.749789 -343.60922 0 1596300 -343.60923 -343.60923 22.908781 25.207508 -3.7940556 47.312892 -343.60923 0 1596400 -343.60924 -343.60924 -0.069764306 0.010847735 -0.27929668 0.059156027 -343.60924 0 1596500 -343.60924 -343.60924 -0.049488725 -0.068665462 -0.13714894 0.057348232 -343.60924 0 1596600 -343.60924 -343.60924 -0.027233136 0.0082834486 -0.07890212 -0.011080737 -343.60924 0 1596700 -343.60924 -343.60924 -0.0012183106 -0.001659051 -0.0010125205 -0.00098336041 -343.60924 0 1596800 -343.60924 -343.60924 -2.3810854e-05 7.0817415e-05 -0.00015869894 1.6448967e-05 -343.60924 0 1596900 -343.60924 -343.60924 -3.2748849e-07 -3.8379707e-07 -3.5871467e-07 -2.3995373e-07 -343.60924 0 1597000 -343.60924 -343.60924 -7.0682154e-09 -1.9474628e-08 -2.4652903e-08 2.2922885e-08 -343.60924 0 1597100 -343.60924 -343.60924 -1.6256862e-09 1.3012058e-09 2.9508612e-09 -9.1291257e-09 -343.60924 0 1597122 -343.60924 -343.60924 1.1687404e-10 -5.4815636e-10 -5.031806e-10 1.4019591e-09 -343.60924 0 Loop time of 0.34136 on 1 procs for 828 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 = -343.6092159 -343.609241493 -343.609241493 Force two-norm initial, final = 0.183252 2.36648e-12 Force max component initial, final = 0.151992 1.73638e-12 Final line search alpha, max atom move = 1 1.73638e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27241 | 0.27241 | 0.27241 | 0.0 | 79.80 Neigh | 0.0062869 | 0.0062869 | 0.0062869 | 0.0 | 1.84 Comm | 0.014717 | 0.014717 | 0.014717 | 0.0 | 4.31 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.06 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.22 Other | | 0.04699 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1597122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597122 -343.61119 -343.61119 24.180137 20.212968 8.8312511 43.496191 -343.61119 0 1597200 -343.6112 -343.6112 -0.2927582 0.61803581 -0.7920806 -0.70422981 -343.6112 0 1597300 -343.6112 -343.6112 0.13279763 0.1522624 0.12644664 0.11968384 -343.6112 0 1597400 -343.6112 -343.6112 -0.026376347 -0.029271314 -0.0230548 -0.026802928 -343.6112 0 1597500 -343.6112 -343.6112 5.4923876e-06 1.136442e-05 2.1138658e-07 4.9013558e-06 -343.6112 0 1597600 -343.6112 -343.6112 1.7694442e-07 2.1376138e-07 1.1651946e-07 2.0055243e-07 -343.6112 0 1597603 -343.6112 -343.6112 -6.0356744e-09 -3.6342593e-09 -4.9787502e-09 -9.4940138e-09 -343.6112 0 Loop time of 0.199565 on 1 procs for 481 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 = -343.611194727 -343.611204237 -343.611204237 Force two-norm initial, final = 0.06119 2.96054e-11 Force max component initial, final = 0.0538754 1.17595e-11 Final line search alpha, max atom move = 1 1.17595e-11 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15838 | 0.15838 | 0.15838 | 0.0 | 79.36 Neigh | 0.00545 | 0.00545 | 0.00545 | 0.0 | 2.73 Comm | 0.008424 | 0.008424 | 0.008424 | 0.0 | 4.22 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.05 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.22 Other | | 0.02678 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1597603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597603 -343.62927 -343.62927 79.666646 158.6965 62.549835 17.753604 -343.62927 0 1597700 -343.62928 -343.62928 -0.023854185 -0.0078902055 -0.014369104 -0.049303244 -343.62928 0 1597800 -343.62928 -343.62928 0.00027807683 -0.036301007 0.0082096418 0.028925595 -343.62928 0 1597900 -343.62928 -343.62928 0.002153782 -0.00039195256 0.016444782 -0.009591484 -343.62928 0 1598000 -343.62928 -343.62928 5.0706133e-05 -0.00016150719 -6.82668e-05 0.00038189239 -343.62928 0 1598100 -343.62928 -343.62928 1.055004e-08 -1.3650051e-07 1.4153655e-07 2.6614082e-08 -343.62928 0 1598161 -343.62928 -343.62928 -3.0954918e-09 -6.2572973e-09 -2.0552724e-09 -9.7390564e-10 -343.62928 0 Loop time of 0.2218 on 1 procs for 558 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 = -343.629268599 -343.629282905 -343.629282905 Force two-norm initial, final = 0.212632 1.68987e-11 Force max component initial, final = 0.196569 7.7503e-12 Final line search alpha, max atom move = 1 7.7503e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18086 | 0.18086 | 0.18086 | 0.0 | 81.54 Neigh | 0.0015001 | 0.0015001 | 0.0015001 | 0.0 | 0.68 Comm | 0.0089858 | 0.0089858 | 0.0089858 | 0.0 | 4.05 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.05 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.22 Other | | 0.02987 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1598161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598161 -343.66141 -343.66141 101.10822 273.34296 53.080798 -23.099095 -343.66141 0 1598200 -343.66148 -343.66148 1.0341689 0.60466597 0.72563231 1.7722086 -343.66148 0 1598300 -343.66148 -343.66148 -0.28606038 -0.057586658 -0.70124259 -0.099351878 -343.66148 0 1598400 -343.66148 -343.66148 -0.15126799 -0.35131351 0.12288385 -0.22537431 -343.66148 0 1598500 -343.66148 -343.66148 -0.099525252 -0.12846933 -0.067105473 -0.10300095 -343.66148 0 1598600 -343.66148 -343.66148 -0.048172003 -0.007556895 -0.10029605 -0.036663067 -343.66148 0 1598700 -343.66148 -343.66148 0.051315219 0.056417086 0.052338522 0.04519005 -343.66148 0 1598800 -343.66148 -343.66148 -0.0031279476 -0.0055218856 0.033021724 -0.036883681 -343.66148 0 1598900 -343.66148 -343.66148 0.0019742523 0.011400389 -0.0011425447 -0.004335088 -343.66148 0 1599000 -343.66148 -343.66148 3.5026143e-05 0.00020109515 -0.00025242733 0.00015641061 -343.66148 0 1599100 -343.66148 -343.66148 0.00010144638 -0.00024751934 0.00060373161 -5.1873127e-05 -343.66148 0 1599111 -343.66148 -343.66148 -3.0334659e-05 5.5775811e-06 -9.9580026e-05 2.998468e-06 -343.66148 0 Loop time of 0.374439 on 1 procs for 950 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 = -343.661406475 -343.661477304 -343.661477304 Force two-norm initial, final = 0.347115 1.44465e-07 Force max component initial, final = 0.338599 1.23369e-07 Final line search alpha, max atom move = 1 1.23369e-07 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30557 | 0.30557 | 0.30557 | 0.0 | 81.61 Neigh | 0.0029616 | 0.0029616 | 0.0029616 | 0.0 | 0.79 Comm | 0.015067 | 0.015067 | 0.015067 | 0.0 | 4.02 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.06 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.20 Other | | 0.04988 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1599111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599111 -343.70656 -343.70656 49.342292 316.27829 -48.265462 -119.98596 -343.70656 0 1599200 -343.70684 -343.70684 0.46910378 -0.19588456 0.41263698 1.1905589 -343.70684 0 1599300 -343.70684 -343.70684 -0.081932876 -0.56961224 -0.15277197 0.47658558 -343.70684 0 1599400 -343.70684 -343.70684 0.0046958456 1.2342812 -0.1256031 -1.0945906 -343.70684 0 1599500 -343.70684 -343.70684 -0.054543722 -0.081267076 -0.047898133 -0.034465956 -343.70684 0 1599507 -343.70684 -343.70684 0.003976104 0.0035643992 0.014748591 -0.0063846788 -343.70684 0 Loop time of 0.166717 on 1 procs for 396 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 = -343.70656394 -343.706842671 -343.706842671 Force two-norm initial, final = 0.427544 3.38274e-05 Force max component initial, final = 0.39182 1.82744e-05 Final line search alpha, max atom move = 1 1.82744e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13264 | 0.13264 | 0.13264 | 0.0 | 79.56 Neigh | 0.0055819 | 0.0055819 | 0.0055819 | 0.0 | 3.35 Comm | 0.0067894 | 0.0067894 | 0.0067894 | 0.0 | 4.07 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.06 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.20 Other | | 0.02127 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1599507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599507 -343.76185 -343.76185 -89.795573 246.29683 -234.01659 -281.66695 -343.76185 0 1599600 -343.76281 -343.76281 6.6233387 5.0982645 6.4796653 8.2920864 -343.76281 0 1599700 -343.76282 -343.76282 -0.064413595 0.068850793 -0.18348435 -0.078607231 -343.76282 0 1599800 -343.76282 -343.76282 0.17852773 0.15397903 0.2536201 0.12798406 -343.76282 0 1599900 -343.76282 -343.76282 0.045673692 0.080468238 0.050162368 0.0063904693 -343.76282 0 1600000 -343.76282 -343.76282 -1.2922567e-05 -0.0002786834 -0.00027759921 0.00051751491 -343.76282 0 1600094 -343.76282 -343.76282 6.5113378e-08 4.1560108e-07 2.3554433e-09 -2.2261639e-07 -343.76282 0 Loop time of 0.353822 on 1 procs for 587 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.761850532 -343.762818743 -343.762818743 Force two-norm initial, final = 0.559264 3.30043e-09 Force max component initial, final = 0.348956 9.69167e-10 Final line search alpha, max atom move = 1 9.69167e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29756 | 0.29756 | 0.29756 | 0.0 | 84.10 Neigh | 0.013504 | 0.013504 | 0.013504 | 0.0 | 3.82 Comm | 0.01061 | 0.01061 | 0.01061 | 0.0 | 3.00 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.16 Other | | 0.03147 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1600094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600094 -343.82031 -343.82031 -265.13504 89.609438 -427.41808 -457.59646 -343.82031 0 1600100 -343.82161 -343.82161 -343.42291 -17.616477 -662.70398 -349.94827 -343.82161 0 1600200 -343.82231 -343.82231 -4.3804874 -2.988076 -5.3242848 -4.8291016 -343.82231 0 1600300 -343.82233 -343.82233 0.28423754 0.49188136 0.42867299 -0.067841743 -343.82233 0 1600400 -343.82233 -343.82233 0.24831289 0.61030434 -0.16239247 0.2970268 -343.82233 0 1600500 -343.82233 -343.82233 0.14871495 0.18411416 -0.015569156 0.27759985 -343.82233 0 1600600 -343.82233 -343.82233 0.00049936543 0.00049467936 0.001082146 -7.8729032e-05 -343.82233 0 1600700 -343.82233 -343.82233 0.00037899956 -1.0132639e-05 0.00055507332 0.00059205801 -343.82233 0 1600800 -343.82233 -343.82233 -3.8579503e-05 -3.8093488e-05 -3.6109967e-05 -4.1535053e-05 -343.82233 0 1600895 -343.82233 -343.82233 4.1396235e-08 2.7335885e-08 6.0774184e-08 3.6078638e-08 -343.82233 0 Loop time of 0.418929 on 1 procs for 801 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.820305231 -343.82232649 -343.82232649 Force two-norm initial, final = 0.802453 9.49124e-11 Force max component initial, final = 0.566872 7.52963e-11 Final line search alpha, max atom move = 1 7.52963e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30318 | 0.30318 | 0.30318 | 0.0 | 72.37 Neigh | 0.047489 | 0.047489 | 0.047489 | 0.0 | 11.34 Comm | 0.015779 | 0.015779 | 0.015779 | 0.0 | 3.77 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.05 Modify | 0.004791 | 0.004791 | 0.004791 | 0.0 | 1.14 Other | | 0.0475 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1600895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600895 -343.87343 -343.87343 -356.464 -12.189359 -513.94285 -543.25978 -343.87343 0 1600900 -343.87423 -343.87423 170.65298 539.43767 465.05499 -492.53372 -343.87423 0 1601000 -343.87607 -343.87607 7.7506875 8.2821889 16.919795 -1.9499214 -343.87607 0 1601100 -343.87609 -343.87609 -0.061222111 -0.029089634 -0.15606104 0.0014843372 -343.87609 0 1601200 -343.87609 -343.87609 0.053547426 0.16827614 -0.0641122 0.056478335 -343.87609 0 1601300 -343.87609 -343.87609 0.00088286986 -0.0016847788 0.0035829731 0.00075041529 -343.87609 0 1601400 -343.87609 -343.87609 0.0015734239 0.0015581826 0.000543579 0.0026185102 -343.87609 0 1601500 -343.87609 -343.87609 2.4144084e-06 -1.7468962e-05 -4.4527433e-05 6.9239619e-05 -343.87609 0 1601600 -343.87609 -343.87609 1.2660233e-07 1.2352076e-07 1.2787382e-07 1.284124e-07 -343.87609 0 1601700 -343.87609 -343.87609 -3.0540341e-10 -4.9440374e-08 3.3200406e-08 1.5323757e-08 -343.87609 0 1601763 -343.87609 -343.87609 4.6836298e-09 1.5079849e-08 -7.4368986e-09 6.4079391e-09 -343.87609 0 Loop time of 0.389667 on 1 procs for 868 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 = -343.873428844 -343.876091067 -343.876091067 Force two-norm initial, final = 0.94749 2.26587e-11 Force max component initial, final = 0.672848 1.86676e-11 Final line search alpha, max atom move = 1 1.86676e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29471 | 0.29471 | 0.29471 | 0.0 | 75.63 Neigh | 0.026696 | 0.026696 | 0.026696 | 0.0 | 6.85 Comm | 0.017495 | 0.017495 | 0.017495 | 0.0 | 4.49 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.05 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.20 Other | | 0.04979 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1601763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601763 -343.91421 -343.91421 -351.5016 -8.6078745 -516.27363 -529.6233 -343.91421 0 1601800 -343.91665 -343.91665 -32.198637 -65.338542 12.721782 -43.979152 -343.91665 0 1601900 -343.91675 -343.91675 -5.3039243 -6.3958348 -4.0996179 -5.4163203 -343.91675 0 1602000 -343.91675 -343.91675 -0.54306585 1.6135529 -0.66284496 -2.5799054 -343.91675 0 1602100 -343.91675 -343.91675 0.089219454 -0.022994872 0.11118582 0.17946741 -343.91675 0 1602200 -343.91675 -343.91675 -0.052174139 -0.1224276 -0.1069581 0.072863276 -343.91675 0 1602300 -343.91675 -343.91675 -0.046268595 0.038702274 0.0037493629 -0.18125742 -343.91675 0 1602400 -343.91675 -343.91675 -0.032282379 -0.067477042 -0.048454243 0.01908415 -343.91675 0 1602500 -343.91675 -343.91675 -0.001317809 0.0077203283 -0.0058247506 -0.0058490046 -343.91675 0 1602600 -343.91675 -343.91675 5.6500388e-05 -0.00040648312 -0.00016482852 0.00074081281 -343.91675 0 1602686 -343.91675 -343.91675 1.2424426e-05 -0.00011773333 -0.00012956993 0.00028457654 -343.91675 0 Loop time of 0.521034 on 1 procs for 923 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.914208406 -343.91674972 -343.91674972 Force two-norm initial, final = 0.935739 4.17598e-07 Force max component initial, final = 0.655776 3.5231e-07 Final line search alpha, max atom move = 1 3.5231e-07 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43442 | 0.43442 | 0.43442 | 0.0 | 83.38 Neigh | 0.018246 | 0.018246 | 0.018246 | 0.0 | 3.50 Comm | 0.016571 | 0.016571 | 0.016571 | 0.0 | 3.18 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.04 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.15 Other | | 0.05081 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1602686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602686 -343.93722 -343.93722 -259.47788 124.44444 -478.00195 -424.87613 -343.93722 0 1602700 -343.93881 -343.93881 30.164662 41.303443 -26.541668 75.732212 -343.93881 0 1602800 -343.93898 -343.93898 0.16321795 0.77490379 0.52042841 -0.80567833 -343.93898 0 1602900 -343.93899 -343.93899 -0.24918886 -0.17138795 -0.21537334 -0.3608053 -343.93899 0 1603000 -343.93899 -343.93899 0.2104372 0.36688682 0.45938013 -0.19495534 -343.93899 0 1603100 -343.93899 -343.93899 0.021961111 0.0028565815 -0.1203657 0.18339245 -343.93899 0 1603200 -343.93899 -343.93899 0.010491434 0.018704259 0.028239682 -0.015469639 -343.93899 0 1603300 -343.93899 -343.93899 0.13790093 0.16195142 0.069266899 0.18248446 -343.93899 0 1603400 -343.93899 -343.93899 0.0022466913 0.021285136 -0.017905679 0.0033606166 -343.93899 0 1603500 -343.93899 -343.93899 0.0021542151 0.0028591058 0.001167662 0.0024358776 -343.93899 0 1603600 -343.93899 -343.93899 2.8138047e-05 2.4493665e-05 5.7677066e-06 5.4152769e-05 -343.93899 0 1603700 -343.93899 -343.93899 3.3831778e-07 4.6429134e-07 2.0639892e-07 3.4426309e-07 -343.93899 0 1603800 -343.93899 -343.93899 -3.500798e-08 -2.6104887e-08 -2.6671344e-08 -5.2247709e-08 -343.93899 0 1603897 -343.93899 -343.93899 -8.0324467e-09 -2.0478433e-08 -7.1767684e-09 3.5578613e-09 -343.93899 0 Loop time of 0.536639 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 = -343.93722233 -343.938989731 -343.938989731 Force two-norm initial, final = 0.82101 2.81004e-11 Force max component initial, final = 0.591697 2.53353e-11 Final line search alpha, max atom move = 1 2.53353e-11 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42457 | 0.42457 | 0.42457 | 0.0 | 79.12 Neigh | 0.022392 | 0.022392 | 0.022392 | 0.0 | 4.17 Comm | 0.021633 | 0.021633 | 0.021633 | 0.0 | 4.03 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.05 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.19 Other | | 0.06676 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1603897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603897 -343.93683 -343.93683 -91.012056 358.03843 -418.21678 -212.85781 -343.93683 0 1603900 -343.93711 -343.93711 -36.490603 -58.558178 -21.60465 -29.308981 -343.93711 0 1604000 -343.93763 -343.93763 0.5131642 0.5011397 0.70630808 0.3320448 -343.93763 0 1604100 -343.93764 -343.93764 -3.8528161 -8.2902049 -6.1673592 2.8991157 -343.93764 0 1604200 -343.93764 -343.93764 -0.30177191 -0.12177467 -0.56540921 -0.21813185 -343.93764 0 1604300 -343.93764 -343.93764 0.10116793 0.17207969 0.045532363 0.085891742 -343.93764 0 1604400 -343.93764 -343.93764 0.13997257 0.02419646 0.21506877 0.18065247 -343.93764 0 1604487 -343.93764 -343.93764 -0.022419372 -0.039614367 -0.0075115754 -0.020132173 -343.93764 0 Loop time of 0.276274 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.936833227 -343.937637558 -343.937637558 Force two-norm initial, final = 0.735883 7.8295e-05 Force max component initial, final = 0.517587 4.89982e-05 Final line search alpha, max atom move = 1 4.89982e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2138 | 0.2138 | 0.2138 | 0.0 | 77.39 Neigh | 0.016759 | 0.016759 | 0.016759 | 0.0 | 6.07 Comm | 0.011343 | 0.011343 | 0.011343 | 0.0 | 4.11 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.04 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.20 Other | | 0.0337 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1604487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604487 -343.90633 -343.90633 168.17372 650.09525 -331.12428 185.55018 -343.90633 0 1604500 -343.90776 -343.90776 -24.785276 90.089065 -155.29274 -9.1521523 -343.90776 0 1604600 -343.90789 -343.90789 -4.3784923 -4.7557594 -5.7642697 -2.6154478 -343.90789 0 1604700 -343.9079 -343.9079 -0.1058576 0.21215948 0.68603184 -1.2157641 -343.9079 0 1604800 -343.90791 -343.90791 -0.0090391221 -0.091175488 0.0092515162 0.054806606 -343.90791 0 1604900 -343.90791 -343.90791 -9.7168137e-05 -0.00062057286 0.00030427015 2.4798298e-05 -343.90791 0 1605000 -343.90791 -343.90791 8.6001677e-06 9.5984119e-07 1.4484774e-05 1.0355888e-05 -343.90791 0 1605100 -343.90791 -343.90791 -3.3656336e-08 -4.0393594e-08 -4.3142266e-08 -1.7433149e-08 -343.90791 0 1605200 -343.90791 -343.90791 7.8485846e-09 8.0302284e-09 8.7362084e-09 6.779317e-09 -343.90791 0 1605286 -343.90791 -343.90791 -4.3803993e-09 2.6737212e-09 -6.5110076e-10 -1.5163818e-08 -343.90791 0 Loop time of 0.347022 on 1 procs for 799 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 = -343.906328822 -343.907905768 -343.907905768 Force two-norm initial, final = 0.941596 1.94257e-11 Force max component initial, final = 0.804506 1.87679e-11 Final line search alpha, max atom move = 1 1.87679e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27536 | 0.27536 | 0.27536 | 0.0 | 79.35 Neigh | 0.013401 | 0.013401 | 0.013401 | 0.0 | 3.86 Comm | 0.014272 | 0.014272 | 0.014272 | 0.0 | 4.11 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.05 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.19 Other | | 0.04315 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1605286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605286 -343.84698 -343.84698 356.10406 752.24728 -253.30058 569.36547 -343.84698 0 1605300 -343.8502 -343.8502 133.51671 178.79871 216.48502 5.2663917 -343.8502 0 1605400 -343.85062 -343.85062 3.8942416 1.5895575 3.600452 6.4927153 -343.85062 0 1605500 -343.85064 -343.85064 0.71236972 0.60149789 0.6526469 0.88296436 -343.85064 0 1605600 -343.85064 -343.85064 -0.40387032 -2.600752 0.57717444 0.81196659 -343.85064 0 1605700 -343.85064 -343.85064 0.0074377397 0.05862201 0.1301037 -0.16641249 -343.85064 0 1605800 -343.85064 -343.85064 0.00021094206 0.0085522937 -0.010751118 0.0028316508 -343.85064 0 1605900 -343.85064 -343.85064 0.00074981307 -0.0032601345 0.0023470616 0.0031625121 -343.85064 0 1606000 -343.85064 -343.85064 -3.3157548e-05 0.00010604042 -0.00014739639 -5.8116674e-05 -343.85064 0 1606100 -343.85064 -343.85064 -2.4153749e-08 -8.7945275e-09 -3.2686537e-08 -3.0980181e-08 -343.85064 0 1606141 -343.85064 -343.85064 1.2796532e-09 4.7659596e-09 -9.1237065e-11 -8.3576297e-10 -343.85064 0 Loop time of 0.390049 on 1 procs for 855 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 = -343.846982191 -343.850639363 -343.850639363 Force two-norm initial, final = 1.23005 1.01778e-11 Force max component initial, final = 0.931042 5.89645e-12 Final line search alpha, max atom move = 1 5.89645e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30477 | 0.30477 | 0.30477 | 0.0 | 78.14 Neigh | 0.020519 | 0.020519 | 0.020519 | 0.0 | 5.26 Comm | 0.01586 | 0.01586 | 0.01586 | 0.0 | 4.07 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.05 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.19 Other | | 0.048 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606141 -343.76996 -343.76996 370.87163 577.91864 -203.54651 738.24275 -343.76996 0 1606200 -343.77507 -343.77507 -4.3368809 -5.320203 -6.8209245 -0.86951513 -343.77507 0 1606300 -343.77519 -343.77519 0.560617 1.2635848 0.79919278 -0.38092654 -343.77519 0 1606400 -343.77519 -343.77519 0.64557737 1.6384982 0.87566226 -0.57742838 -343.77519 0 1606500 -343.77519 -343.77519 0.10428827 0.25650981 0.15659619 -0.10024117 -343.77519 0 1606600 -343.77519 -343.77519 0.0024258219 0.0029620812 0.0020428878 0.0022724967 -343.77519 0 1606700 -343.77519 -343.77519 -1.0845288e-07 -1.4165149e-06 -3.7142808e-06 4.805437e-06 -343.77519 0 1606710 -343.77519 -343.77519 -1.8333943e-08 2.7066306e-07 5.639799e-07 -8.8964479e-07 -343.77519 0 Loop time of 0.271743 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 = -343.769964482 -343.775192051 -343.775192051 Force two-norm initial, final = 1.2205 2.12052e-09 Force max component initial, final = 0.913965 1.10149e-09 Final line search alpha, max atom move = 1 1.10149e-09 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19858 | 0.19858 | 0.19858 | 0.0 | 73.07 Neigh | 0.029835 | 0.029835 | 0.029835 | 0.0 | 10.98 Comm | 0.011877 | 0.011877 | 0.011877 | 0.0 | 4.37 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.04 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.17 Other | | 0.03087 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1606710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606710 -343.68405 -343.68405 249.1597 167.44554 -152.71898 732.75255 -343.68405 0 1606800 -343.68873 -343.68873 -25.741697 -33.350829 0.48773464 -44.361996 -343.68873 0 1606900 -343.68877 -343.68877 -0.40411726 -0.46916609 0.40897756 -1.1521632 -343.68877 0 1607000 -343.68877 -343.68877 0.57326148 -0.11387918 0.89714511 0.93651851 -343.68877 0 1607100 -343.68877 -343.68877 -0.042688407 -0.18124398 -0.42229198 0.47547074 -343.68877 0 1607200 -343.68877 -343.68877 0.0016795254 -0.0048750548 -0.0054994811 0.015413112 -343.68877 0 1607300 -343.68877 -343.68877 0.00011215819 -0.0029647703 -0.0042256513 0.0075268962 -343.68877 0 1607400 -343.68877 -343.68877 0.00073850384 0.0018127832 -9.1213093e-05 0.00049394143 -343.68877 0 1607500 -343.68877 -343.68877 5.2528037e-06 -1.9628481e-06 1.0655157e-05 7.0661022e-06 -343.68877 0 1607600 -343.68877 -343.68877 -8.2154754e-09 -1.0242659e-08 -8.8738042e-09 -5.529963e-09 -343.68877 0 1607641 -343.68877 -343.68877 1.8698561e-09 4.1460408e-09 -8.1401875e-10 2.2775463e-09 -343.68877 0 Loop time of 0.42197 on 1 procs for 931 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 = -343.684050514 -343.688768188 -343.688768188 Force two-norm initial, final = 0.988871 6.69234e-12 Force max component initial, final = 0.907445 5.13513e-12 Final line search alpha, max atom move = 1 5.13513e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32461 | 0.32461 | 0.32461 | 0.0 | 76.93 Neigh | 0.027354 | 0.027354 | 0.027354 | 0.0 | 6.48 Comm | 0.017798 | 0.017798 | 0.017798 | 0.0 | 4.22 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.05 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.21 Other | | 0.05113 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607641 -343.58159 -343.58159 59.325851 -370.30009 -111.60187 659.87951 -343.58159 0 1607700 -343.58521 -343.58521 1.8011267 -3.1588869 -4.407417 12.969684 -343.58521 0 1607800 -343.58529 -343.58529 0.3216064 1.9046749 -3.2314483 2.2915926 -343.58529 0 1607900 -343.58529 -343.58529 -0.083936851 0.20549888 -0.023663042 -0.43364639 -343.58529 0 1608000 -343.58529 -343.58529 0.0011121798 0.075335698 -0.05783354 -0.014165619 -343.58529 0 1608100 -343.58529 -343.58529 -9.6004623e-05 0.00022883334 -0.00040875674 -0.00010809046 -343.58529 0 1608200 -343.58529 -343.58529 -1.9084712e-06 7.2263375e-07 -7.5755551e-06 1.1275078e-06 -343.58529 0 1608232 -343.58529 -343.58529 -5.0690536e-06 -4.3628946e-06 -5.9908281e-06 -4.8534381e-06 -343.58529 0 Loop time of 0.274719 on 1 procs for 591 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 = -343.581588703 -343.585289542 -343.585289542 Force two-norm initial, final = 0.978152 1.11688e-08 Force max component initial, final = 0.817351 7.42006e-09 Final line search alpha, max atom move = 1 7.42006e-09 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20514 | 0.20514 | 0.20514 | 0.0 | 74.67 Neigh | 0.025146 | 0.025146 | 0.025146 | 0.0 | 9.15 Comm | 0.011664 | 0.011664 | 0.011664 | 0.0 | 4.25 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.05 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.17 Other | | 0.03216 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1608232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608232 -343.45866 -343.45866 -58.340088 -713.96158 -102.11313 641.05445 -343.45866 0 1608300 -343.46221 -343.46221 -0.82132347 -3.3628481 -9.906361 10.805239 -343.46221 0 1608400 -343.46227 -343.46227 4.5533506 1.8402413 5.5865162 6.2332942 -343.46227 0 1608500 -343.46227 -343.46227 0.0071848972 -0.46961641 0.54988118 -0.058710074 -343.46227 0 1608600 -343.46227 -343.46227 -0.0045096522 0.010557293 -0.013084528 -0.011001722 -343.46227 0 1608700 -343.46227 -343.46227 -1.8483727e-05 -0.00023726457 0.00016219864 1.9614744e-05 -343.46227 0 1608800 -343.46227 -343.46227 -5.7570423e-06 -3.7648378e-06 -4.2677054e-06 -9.2385835e-06 -343.46227 0 1608900 -343.46227 -343.46227 -3.9032198e-09 1.0674221e-08 -1.0084301e-08 -1.2299579e-08 -343.46227 0 1608934 -343.46227 -343.46227 -4.4876355e-09 -4.0484863e-10 -1.6787722e-08 3.7296646e-09 -343.46227 0 Loop time of 0.288091 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.458656318 -343.462267866 -343.462267866 Force two-norm initial, final = 1.21693 2.15424e-11 Force max component initial, final = 0.884347 2.07888e-11 Final line search alpha, max atom move = 1 2.07888e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22207 | 0.22207 | 0.22207 | 0.0 | 77.08 Neigh | 0.018839 | 0.018839 | 0.018839 | 0.0 | 6.54 Comm | 0.01198 | 0.01198 | 0.01198 | 0.0 | 4.16 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.05 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.18 Other | | 0.03452 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1608934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608934 -343.32924 -343.32924 -53.830382 -745.16683 -105.64325 689.31893 -343.32924 0 1609000 -343.33305 -343.33305 -50.961256 -47.04978 -21.253689 -84.580299 -343.33305 0 1609100 -343.33317 -343.33317 3.8924342 6.1880104 -7.125325 12.614617 -343.33317 0 1609200 -343.33317 -343.33317 1.0687511 1.2429206 1.0278232 0.93550938 -343.33317 0 1609300 -343.33317 -343.33317 -0.006602099 0.054024946 -0.057059775 -0.016771468 -343.33317 0 1609400 -343.33317 -343.33317 -0.076105067 -0.10219042 0.0035563335 -0.12968112 -343.33317 0 1609500 -343.33317 -343.33317 -0.11168338 -0.054588136 -0.24132585 -0.039136158 -343.33317 0 1609600 -343.33317 -343.33317 -0.03089143 -0.012630629 -0.026909221 -0.053134439 -343.33317 0 1609700 -343.33317 -343.33317 0.001186778 0.012735357 -0.0092207071 4.5684588e-05 -343.33317 0 1609800 -343.33317 -343.33317 0.0026666385 0.0034225571 0.0043375897 0.00023976865 -343.33317 0 1609900 -343.33317 -343.33317 5.2949165e-05 5.4123746e-05 5.0004516e-05 5.4719234e-05 -343.33317 0 1610000 -343.33317 -343.33317 -1.9242143e-08 -1.8004878e-06 9.7830654e-07 7.6445488e-07 -343.33317 0 1610061 -343.33317 -343.33317 -4.7987876e-10 -7.482682e-09 3.8602537e-09 2.182792e-09 -343.33317 0 Loop time of 0.556233 on 1 procs for 1127 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.329236021 -343.333167078 -343.333167078 Force two-norm initial, final = 1.28607 2.9274e-11 Force max component initial, final = 0.922941 9.27417e-12 Final line search alpha, max atom move = 1 9.27417e-12 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43919 | 0.43919 | 0.43919 | 0.0 | 78.96 Neigh | 0.027243 | 0.027243 | 0.027243 | 0.0 | 4.90 Comm | 0.021293 | 0.021293 | 0.021293 | 0.0 | 3.83 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.04 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.20 Other | | 0.06717 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1610061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610061 -343.20856 -343.20856 15.156189 -604.33196 -89.973907 739.77444 -343.20856 0 1610100 -343.21245 -343.21245 32.801248 5.0064251 64.032228 29.365091 -343.21245 0 1610200 -343.21269 -343.21269 22.001006 4.4827963 37.856014 23.66421 -343.21269 0 1610300 -343.21271 -343.21271 4.8177949 12.017781 5.9483815 -3.5127778 -343.21271 0 1610400 -343.21271 -343.21271 0.041061213 0.057414077 -0.0042659539 0.070035516 -343.21271 0 1610500 -343.21271 -343.21271 0.023840584 0.014774227 0.024257551 0.032489976 -343.21271 0 1610600 -343.21271 -343.21271 6.8138762e-05 0.00016998573 0.00010445052 -7.0019961e-05 -343.21271 0 1610700 -343.21271 -343.21271 0.000105826 3.0528552e-05 0.00025088566 3.606378e-05 -343.21271 0 1610800 -343.21271 -343.21271 -1.4884533e-07 -1.5970621e-07 -1.3949747e-07 -1.4733231e-07 -343.21271 0 1610900 -343.21271 -343.21271 1.1971025e-08 1.869562e-08 1.7812105e-08 -5.9465087e-10 -343.21271 0 1610962 -343.21271 -343.21271 -1.3684919e-10 -4.6103208e-10 -4.5147165e-10 5.0195617e-10 -343.21271 0 Loop time of 0.607654 on 1 procs for 901 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.208563235 -343.212712553 -343.212712553 Force two-norm initial, final = 1.21398 1.60416e-12 Force max component initial, final = 0.916235 6.21429e-13 Final line search alpha, max atom move = 1 6.21429e-13 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45411 | 0.45411 | 0.45411 | 0.0 | 74.73 Neigh | 0.05174 | 0.05174 | 0.05174 | 0.0 | 8.51 Comm | 0.017136 | 0.017136 | 0.017136 | 0.0 | 2.82 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.03 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.13 Other | | 0.08372 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 123 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 : 1610962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610962 -343.10392 -343.10392 93.360043 -420.03267 -63.377052 763.48985 -343.10392 0 1611000 -343.10777 -343.10777 -12.560229 7.3861822 -41.502906 -3.5639624 -343.10777 0 1611100 -343.10802 -343.10802 3.2995808 7.8806462 -2.8624424 4.8805386 -343.10802 0 1611200 -343.10803 -343.10803 1.3636966 -1.4233524 1.6614962 3.8529459 -343.10803 0 1611300 -343.10803 -343.10803 -0.014759035 0.11107224 0.12009964 -0.27544899 -343.10803 0 1611400 -343.10803 -343.10803 0.0021234276 -0.033777319 0.025763647 0.014383954 -343.10803 0 1611500 -343.10803 -343.10803 0.00081130974 0.0054287035 -0.0084678083 0.005473034 -343.10803 0 1611600 -343.10803 -343.10803 0.0026067848 0.0040074584 0.0021631207 0.0016497753 -343.10803 0 1611700 -343.10803 -343.10803 -0.00013662909 -0.0015525393 0.0013310258 -0.00018837377 -343.10803 0 1611800 -343.10803 -343.10803 2.372052e-06 3.1528166e-06 1.1521492e-06 2.8111902e-06 -343.10803 0 1611900 -343.10803 -343.10803 -9.5609484e-08 -1.9169135e-07 -3.8994303e-08 -5.6142799e-08 -343.10803 0 1612000 -343.10803 -343.10803 6.0426418e-09 -1.4461151e-08 6.5144337e-09 2.6074643e-08 -343.10803 0 1612016 -343.10803 -343.10803 2.2890101e-10 6.3655282e-09 -1.0934262e-09 -4.585399e-09 -343.10803 0 Loop time of 0.565057 on 1 procs for 1054 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.103916881 -343.10803477 -343.10803477 Force two-norm initial, final = 1.11109 1.03608e-11 Force max component initial, final = 0.945657 7.88842e-12 Final line search alpha, max atom move = 1 7.88842e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46305 | 0.46305 | 0.46305 | 0.0 | 81.95 Neigh | 0.021781 | 0.021781 | 0.021781 | 0.0 | 3.85 Comm | 0.019632 | 0.019632 | 0.019632 | 0.0 | 3.47 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.05 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.17 Other | | 0.05939 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612016 -343.01768 -343.01768 136.26586 -287.97117 -37.543112 734.31186 -343.01768 0 1612100 -343.02131 -343.02131 0.79778086 -1.3853524 -1.6661336 5.4448286 -343.02131 0 1612200 -343.02138 -343.02138 1.3474463 0.32771424 2.3023552 1.4122696 -343.02138 0 1612300 -343.02138 -343.02138 0.050292033 -0.1533185 -0.60267246 0.90686705 -343.02138 0 1612400 -343.02138 -343.02138 0.083706049 0.09722541 0.047080175 0.10681256 -343.02138 0 1612500 -343.02138 -343.02138 0.040942446 0.034601814 0.033806238 0.054419285 -343.02138 0 1612587 -343.02138 -343.02138 -0.01811953 -0.010928761 -0.017531184 -0.025898645 -343.02138 0 Loop time of 0.305388 on 1 procs for 571 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 = -343.017683962 -343.021384451 -343.021384451 Force two-norm initial, final = 1.00725 4.14492e-05 Force max component initial, final = 0.909637 3.20759e-05 Final line search alpha, max atom move = 1 3.20759e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23183 | 0.23183 | 0.23183 | 0.0 | 75.91 Neigh | 0.023962 | 0.023962 | 0.023962 | 0.0 | 7.85 Comm | 0.012695 | 0.012695 | 0.012695 | 0.0 | 4.16 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.22 Other | | 0.03612 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612587 -342.95057 -342.95057 161.35622 -170.88179 -16.68423 671.63469 -342.95057 0 1612600 -342.95304 -342.95304 68.622439 24.975477 -51.752074 232.64391 -342.95304 0 1612700 -342.95361 -342.95361 7.3324987 6.0100258 8.1744852 7.8129851 -342.95361 0 1612800 -342.95363 -342.95363 -0.12732488 0.5852107 -0.93817273 -0.029012598 -342.95363 0 1612900 -342.95363 -342.95363 -0.49456063 -0.38999033 -0.60730562 -0.48638595 -342.95363 0 1613000 -342.95363 -342.95363 0.053608775 -0.13119327 0.066105584 0.22591401 -342.95363 0 1613100 -342.95363 -342.95363 0.015066056 -0.026387307 0.0017703355 0.069815138 -342.95363 0 1613200 -342.95363 -342.95363 0.010421826 0.017019109 -0.038167152 0.052413522 -342.95363 0 1613300 -342.95363 -342.95363 8.138897e-05 0.0058044978 -0.039068199 0.033507868 -342.95363 0 1613400 -342.95363 -342.95363 -5.5832311e-05 -0.0012216496 -0.00045885746 0.0015130101 -342.95363 0 1613500 -342.95363 -342.95363 -1.0141325e-06 -3.8284736e-06 -4.2871934e-08 8.2894806e-07 -342.95363 0 1613538 -342.95363 -342.95363 1.7579804e-07 1.1743194e-07 -3.4760578e-07 7.5756796e-07 -342.95363 0 Loop time of 0.448558 on 1 procs for 951 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 = -342.950567458 -342.95362783 -342.95362783 Force two-norm initial, final = 0.886237 1.06384e-09 Force max component initial, final = 0.83214 9.385e-10 Final line search alpha, max atom move = 1 9.385e-10 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34786 | 0.34786 | 0.34786 | 0.0 | 77.55 Neigh | 0.029634 | 0.029634 | 0.029634 | 0.0 | 6.61 Comm | 0.018226 | 0.018226 | 0.018226 | 0.0 | 4.06 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.04 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.19 Other | | 0.05183 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613538 -342.90226 -342.90226 149.26768 -95.533358 -6.0891628 549.42557 -342.90226 0 1613600 -342.90428 -342.90428 27.381037 23.627155 35.428515 23.087441 -342.90428 0 1613700 -342.90434 -342.90434 0.57271569 0.75619727 0.49895639 0.46299342 -342.90434 0 1613800 -342.90434 -342.90434 -0.26795597 -0.52339068 -0.15095228 -0.12952495 -342.90434 0 1613900 -342.90434 -342.90434 -0.23158965 -0.29093437 -0.20172229 -0.20211228 -342.90434 0 1614000 -342.90434 -342.90434 0.010060937 0.0089044198 0.011049209 0.010229182 -342.90434 0 1614100 -342.90434 -342.90434 0.00050605765 0.00049463857 0.0006119872 0.00041154717 -342.90434 0 1614200 -342.90434 -342.90434 3.809645e-06 2.0337685e-06 3.3450297e-06 6.050137e-06 -342.90434 0 1614300 -342.90434 -342.90434 -4.0906276e-09 -1.7401618e-08 -2.4649005e-08 2.9778741e-08 -342.90434 0 1614400 -342.90434 -342.90434 -1.7559377e-09 -6.5211525e-10 -1.1142765e-09 -3.5014212e-09 -342.90434 0 1614435 -342.90434 -342.90434 -2.7375023e-09 -4.7416032e-09 -3.7173441e-09 2.4644032e-10 -342.90434 0 Loop time of 0.459452 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 = -342.902261873 -342.904340616 -342.904340616 Force two-norm initial, final = 0.714039 8.41142e-12 Force max component initial, final = 0.68086 5.87746e-12 Final line search alpha, max atom move = 1 5.87746e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3541 | 0.3541 | 0.3541 | 0.0 | 77.07 Neigh | 0.030787 | 0.030787 | 0.030787 | 0.0 | 6.70 Comm | 0.018626 | 0.018626 | 0.018626 | 0.0 | 4.05 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.04 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.18 Other | | 0.05493 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 107 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614435 -342.8708 -342.8708 106.95559 -58.557625 -3.6705076 383.09491 -342.8708 0 1614500 -342.8718 -342.8718 -3.2492387 -4.0683397 -1.9895829 -3.6897933 -342.8718 0 1614600 -342.87183 -342.87183 2.5956741 1.242981 2.1342985 4.4097427 -342.87183 0 1614700 -342.87183 -342.87183 -0.063591148 -0.15608497 -0.11086638 0.076177915 -342.87183 0 1614800 -342.87183 -342.87183 -0.031312953 -0.60026283 0.086149973 0.420174 -342.87183 0 1614900 -342.87183 -342.87183 -0.036721849 0.040581782 -0.059736905 -0.091010425 -342.87183 0 1615000 -342.87183 -342.87183 -0.012997035 -0.011108561 -0.0008327118 -0.027049832 -342.87183 0 1615100 -342.87183 -342.87183 -0.017832659 0.00048661791 -0.0061474193 -0.047837176 -342.87183 0 1615200 -342.87183 -342.87183 0.021384307 0.020769626 0.026009456 0.01737384 -342.87183 0 1615300 -342.87183 -342.87183 3.3619104e-05 -0.00028055902 0.00014493121 0.00023648512 -342.87183 0 1615400 -342.87183 -342.87183 1.6284037e-06 -2.8058736e-05 1.1487171e-05 2.1456776e-05 -342.87183 0 1615500 -342.87183 -342.87183 -4.3112824e-08 6.5127533e-08 -1.1960234e-07 -7.4863663e-08 -342.87183 0 1615600 -342.87183 -342.87183 -3.5728655e-10 -1.5231446e-09 2.9669698e-09 -2.5156849e-09 -342.87183 0 1615601 -342.87183 -342.87183 1.3184012e-08 1.4328977e-08 1.2676599e-08 1.2546459e-08 -342.87183 0 Loop time of 0.705252 on 1 procs for 1166 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.870797584 -342.871830497 -342.871830497 Force two-norm initial, final = 0.496603 2.8437e-11 Force max component initial, final = 0.474824 1.77632e-11 Final line search alpha, max atom move = 1 1.77632e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57911 | 0.57911 | 0.57911 | 0.0 | 82.11 Neigh | 0.018854 | 0.018854 | 0.018854 | 0.0 | 2.67 Comm | 0.024655 | 0.024655 | 0.024655 | 0.0 | 3.50 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.03 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.15 Other | | 0.08134 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 77 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615601 -342.8538 -342.8538 61.959018 -29.909212 -2.0396556 217.82592 -342.8538 0 1615700 -342.85416 -342.85416 4.7100325 15.458533 -5.302193 3.9737576 -342.85416 0 1615800 -342.85417 -342.85417 -0.0762878 0.032540714 -0.042565693 -0.21883842 -342.85417 0 1615900 -342.85417 -342.85417 -0.1455092 0.092745727 0.024890223 -0.55416354 -342.85417 0 1616000 -342.85417 -342.85417 0.021411853 0.18976724 -0.086497651 -0.03903403 -342.85417 0 1616100 -342.85417 -342.85417 0.056374097 0.039698169 0.058210473 0.07121365 -342.85417 0 1616200 -342.85417 -342.85417 -0.035483295 -0.035874233 0.00143414 -0.072009793 -342.85417 0 1616300 -342.85417 -342.85417 -0.016992325 -0.069507436 -0.0073608812 0.025891342 -342.85417 0 1616356 -342.85417 -342.85417 0.00040570732 0.0044198744 0.0049581036 -0.0081608561 -342.85417 0 Loop time of 0.449645 on 1 procs for 755 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.853799841 -342.854168152 -342.854168152 Force two-norm initial, final = 0.282681 1.36374e-05 Force max component initial, final = 0.270017 1.0116e-05 Final line search alpha, max atom move = 1 1.0116e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33799 | 0.33799 | 0.33799 | 0.0 | 75.17 Neigh | 0.016785 | 0.016785 | 0.016785 | 0.0 | 3.73 Comm | 0.017957 | 0.017957 | 0.017957 | 0.0 | 3.99 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.15 Other | | 0.07611 | | | 16.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1616356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616356 -342.84963 -342.84963 16.429823 -7.0732957 -0.44360832 56.806373 -342.84963 0 1616400 -342.8497 -342.8497 -1.822348 0.7598145 -3.4558755 -2.770983 -342.8497 0 1616500 -342.8497 -342.8497 -1.109558 -0.63212268 -1.9445454 -0.75200599 -342.8497 0 1616600 -342.8497 -342.8497 0.0095494232 -0.26631739 0.43546916 -0.1405035 -342.8497 0 1616700 -342.8497 -342.8497 -0.075509282 -0.16942049 -0.0053989621 -0.051708396 -342.8497 0 1616800 -342.8497 -342.8497 0.0020779206 0.0032426178 0.00026692703 0.0027242168 -342.8497 0 1616900 -342.8497 -342.8497 0.00038083425 0.00030737191 0.0006069826 0.00022814823 -342.8497 0 1617000 -342.8497 -342.8497 1.9023089e-05 2.980969e-05 7.8817325e-06 1.9377845e-05 -342.8497 0 1617100 -342.8497 -342.8497 1.8362832e-08 3.6455838e-07 -3.6247913e-07 5.3009251e-08 -342.8497 0 1617122 -342.8497 -342.8497 1.1658754e-08 5.9294693e-08 -7.0522005e-09 -1.7266232e-08 -342.8497 0 Loop time of 0.33402 on 1 procs for 766 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 = -342.849631786 -342.849704616 -342.849704616 Force two-norm initial, final = 0.0783639 8.6405e-11 Force max component initial, final = 0.0704223 7.3509e-11 Final line search alpha, max atom move = 1 7.3509e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26965 | 0.26965 | 0.26965 | 0.0 | 80.73 Neigh | 0.0084031 | 0.0084031 | 0.0084031 | 0.0 | 2.52 Comm | 0.013119 | 0.013119 | 0.013119 | 0.0 | 3.93 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.05 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.20 Other | | 0.042 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1617122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617122 -342.85779 -342.85779 -28.294659 13.859431 1.4422133 -100.18562 -342.85779 0 1617200 -342.8579 -342.8579 -1.6315314 -1.9665083 0.55464314 -3.4827291 -342.8579 0 1617300 -342.85791 -342.85791 0.14515906 2.0827855 -2.2981795 0.65087117 -342.85791 0 1617400 -342.85791 -342.85791 0.17807656 0.049286945 0.37062172 0.11432102 -342.85791 0 1617500 -342.85791 -342.85791 -0.00019664568 0.014487133 0.0055485807 -0.020625651 -342.85791 0 1617600 -342.85791 -342.85791 0.0027066415 0.0056305827 0.0076139334 -0.0051245915 -342.85791 0 1617700 -342.85791 -342.85791 0.00031858501 0.00065729583 0.0013162344 -0.0010177752 -342.85791 0 1617800 -342.85791 -342.85791 1.7787538e-05 -0.000447084 0.00043112812 6.9318497e-05 -342.85791 0 1617900 -342.85791 -342.85791 -7.3604498e-07 -4.4354096e-07 -7.340675e-07 -1.0305265e-06 -342.85791 0 1618000 -342.85791 -342.85791 -5.2165626e-09 1.5950434e-08 -2.3344611e-08 -8.2555106e-09 -342.85791 0 1618052 -342.85791 -342.85791 -9.5003271e-09 -6.7983469e-09 -1.7229387e-08 -4.4732472e-09 -342.85791 0 Loop time of 0.412276 on 1 procs for 930 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.857786091 -342.857905906 -342.857905906 Force two-norm initial, final = 0.13215 3.38499e-11 Force max component initial, final = 0.124202 2.13588e-11 Final line search alpha, max atom move = 1 2.13588e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33505 | 0.33505 | 0.33505 | 0.0 | 81.27 Neigh | 0.0069177 | 0.0069177 | 0.0069177 | 0.0 | 1.68 Comm | 0.016153 | 0.016153 | 0.016153 | 0.0 | 3.92 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.05 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.20 Other | | 0.0531 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1618052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618052 -342.87922 -342.87922 -70.66587 38.174298 3.8188532 -253.99076 -342.87922 0 1618100 -342.8797 -342.8797 -25.381683 -35.638197 -10.685412 -29.821439 -342.8797 0 1618200 -342.87972 -342.87972 0.78625801 1.2828615 0.27004924 0.80586333 -342.87972 0 1618300 -342.87973 -342.87973 -0.1630154 -0.53956819 0.84193345 -0.79141145 -342.87973 0 1618400 -342.87973 -342.87973 -0.236205 -0.23623744 -0.11626455 -0.35611302 -342.87973 0 1618500 -342.87973 -342.87973 -0.0053553393 -0.0062769674 0.00065664111 -0.010445692 -342.87973 0 1618600 -342.87973 -342.87973 -0.0061242298 -0.0088221829 -0.0054265671 -0.0041239393 -342.87973 0 1618700 -342.87973 -342.87973 -0.0078855518 -0.010853095 -0.0048899644 -0.0079135959 -342.87973 0 1618800 -342.87973 -342.87973 3.658859e-06 3.4348711e-05 -2.3789254e-05 4.1711966e-07 -342.87973 0 1618900 -342.87973 -342.87973 5.5343771e-08 9.5958445e-08 1.6951453e-10 6.9903354e-08 -342.87973 0 1619000 -342.87973 -342.87973 3.5971257e-09 3.2212171e-09 1.1263944e-08 -3.6937844e-09 -342.87973 0 1619022 -342.87973 -342.87973 -1.2115794e-09 -5.137608e-10 -1.9988294e-09 -1.1221479e-09 -342.87973 0 Loop time of 0.440661 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.87922295 -342.879726566 -342.879726566 Force two-norm initial, final = 0.329517 3.15865e-12 Force max component initial, final = 0.314865 2.47769e-12 Final line search alpha, max atom move = 1 2.47769e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35031 | 0.35031 | 0.35031 | 0.0 | 79.50 Neigh | 0.017993 | 0.017993 | 0.017993 | 0.0 | 4.08 Comm | 0.017814 | 0.017814 | 0.017814 | 0.0 | 4.04 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.08 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.21 Other | | 0.05331 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619022 -342.9157 -342.9157 -110.57422 67.536247 6.5069886 -405.76589 -342.9157 0 1619100 -342.91691 -342.91691 -0.50866776 -18.693647 10.761671 6.4059726 -342.91691 0 1619200 -342.91693 -342.91693 1.8370924 1.8843467 1.8745657 1.7523648 -342.91693 0 1619300 -342.91694 -342.91694 1.3718773 2.8294611 1.2481902 0.037980692 -342.91694 0 1619400 -342.91694 -342.91694 -0.016261913 -0.19060213 0.012799382 0.129017 -342.91694 0 1619500 -342.91694 -342.91694 0.019172386 -0.0087200114 0.033237547 0.032999624 -342.91694 0 1619600 -342.91694 -342.91694 0.00017514786 0.00040383543 0.00013056667 -8.9585297e-06 -342.91694 0 1619700 -342.91694 -342.91694 5.1445466e-07 4.3356359e-06 1.8085905e-06 -4.6008624e-06 -342.91694 0 1619800 -342.91694 -342.91694 8.0841916e-08 -3.5370506e-08 -9.2192041e-08 3.700883e-07 -342.91694 0 1619900 -342.91694 -342.91694 5.5921977e-09 2.909117e-08 7.1246707e-09 -1.9439248e-08 -342.91694 0 1620000 -342.91694 -342.91694 6.9137628e-09 6.2963822e-08 -3.0818848e-08 -1.1403686e-08 -342.91694 0 1620024 -342.91694 -342.91694 1.220086e-09 -3.1073634e-09 1.3642043e-09 5.4034172e-09 -342.91694 0 Loop time of 0.468658 on 1 procs for 1002 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 = -342.915701307 -342.916940454 -342.916940454 Force two-norm initial, final = 0.526682 9.64824e-12 Force max component initial, final = 0.502972 6.69819e-12 Final line search alpha, max atom move = 1 6.69819e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37188 | 0.37188 | 0.37188 | 0.0 | 79.35 Neigh | 0.02041 | 0.02041 | 0.02041 | 0.0 | 4.36 Comm | 0.018477 | 0.018477 | 0.018477 | 0.0 | 3.94 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.05 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.19 Other | | 0.05678 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1620024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620024 -342.96926 -342.96926 -141.36574 111.19273 11.182561 -546.47252 -342.96926 0 1620100 -342.97147 -342.97147 -0.50716834 -28.959354 42.542584 -15.104736 -342.97147 0 1620200 -342.97151 -342.97151 1.1301589 3.4875427 -1.3490472 1.2519813 -342.97151 0 1620300 -342.97152 -342.97152 -0.046351857 0.38148081 -0.25029222 -0.27024415 -342.97152 0 1620400 -342.97152 -342.97152 -0.010401498 -0.019944245 -0.049344478 0.038084229 -342.97152 0 1620500 -342.97152 -342.97152 0.00084873996 0.00096376625 0.00086801504 0.00071443858 -342.97152 0 1620600 -342.97152 -342.97152 3.038364e-05 9.940231e-06 3.8692226e-05 4.2518463e-05 -342.97152 0 1620677 -342.97152 -342.97152 -1.190921e-07 -1.1109814e-07 -1.3877094e-07 -1.0740721e-07 -342.97152 0 Loop time of 0.302032 on 1 procs for 653 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 = -342.969258383 -342.971516388 -342.971516388 Force two-norm initial, final = 0.713434 2.71113e-10 Force max component initial, final = 0.677289 1.71963e-10 Final line search alpha, max atom move = 1 1.71963e-10 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23025 | 0.23025 | 0.23025 | 0.0 | 76.23 Neigh | 0.024477 | 0.024477 | 0.024477 | 0.0 | 8.10 Comm | 0.012344 | 0.012344 | 0.012344 | 0.0 | 4.09 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.04 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.17 Other | | 0.03432 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620677 -343.04175 -343.04175 -137.84018 198.27604 24.812874 -636.60946 -343.04175 0 1620700 -343.04454 -343.04454 -39.261646 -58.110367 -9.1594851 -50.515087 -343.04454 0 1620800 -343.04482 -343.04482 2.220975 -1.5916438 4.5976554 3.6569132 -343.04482 0 1620900 -343.04484 -343.04484 0.39335383 0.3692253 0.4166349 0.39420129 -343.04484 0 1621000 -343.04484 -343.04484 -0.55736661 -0.66705464 -0.52708863 -0.47795657 -343.04484 0 1621100 -343.04484 -343.04484 0.25882212 0.19881783 0.15344109 0.42420745 -343.04484 0 1621200 -343.04484 -343.04484 0.089936713 0.088715929 0.083140699 0.097953511 -343.04484 0 1621300 -343.04484 -343.04484 0.047967759 0.046984923 0.052835187 0.044083168 -343.04484 0 1621400 -343.04484 -343.04484 0.00067958868 0.0023113831 -0.0011818832 0.00090926617 -343.04484 0 1621500 -343.04484 -343.04484 -1.9908419e-08 -1.0626445e-06 1.4329262e-06 -4.300069e-07 -343.04484 0 1621562 -343.04484 -343.04484 1.0992631e-08 -2.4170908e-08 -6.7684491e-08 1.2483329e-07 -343.04484 0 Loop time of 0.435576 on 1 procs for 885 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.041752969 -343.044841245 -343.044841245 Force two-norm initial, final = 0.851822 2.45914e-10 Force max component initial, final = 0.788855 1.54708e-10 Final line search alpha, max atom move = 1 1.54708e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33112 | 0.33112 | 0.33112 | 0.0 | 76.02 Neigh | 0.031872 | 0.031872 | 0.031872 | 0.0 | 7.32 Comm | 0.01849 | 0.01849 | 0.01849 | 0.0 | 4.24 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.05 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.21 Other | | 0.05298 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1621562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621562 -343.13337 -343.13337 -100.05646 323.4999 47.971321 -671.64059 -343.13337 0 1621600 -343.13664 -343.13664 -28.180361 -12.638923 2.4439811 -74.346141 -343.13664 0 1621700 -343.13689 -343.13689 0.24981671 -2.0774792 5.1742277 -2.3472984 -343.13689 0 1621800 -343.13692 -343.13692 -5.0566944 0.19456256 -8.0413508 -7.3232949 -343.13692 0 1621900 -343.13692 -343.13692 0.061974957 -0.055229976 0.20509138 0.036063466 -343.13692 0 1622000 -343.13692 -343.13692 -0.42872367 -0.43198416 -0.3115013 -0.54268554 -343.13692 0 1622100 -343.13692 -343.13692 0.040852933 -0.011078153 0.025555312 0.10808164 -343.13692 0 1622200 -343.13692 -343.13692 0.011057006 0.020369722 0.00770194 0.0050993572 -343.13692 0 1622297 -343.13692 -343.13692 0.0033620024 0.006736603 -0.002334785 0.0056841891 -343.13692 0 Loop time of 0.364413 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.133373711 -343.136922573 -343.136922573 Force two-norm initial, final = 0.95073 1.36038e-05 Force max component initial, final = 0.832101 8.34218e-06 Final line search alpha, max atom move = 1 8.34218e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26766 | 0.26766 | 0.26766 | 0.0 | 73.45 Neigh | 0.03842 | 0.03842 | 0.03842 | 0.0 | 10.54 Comm | 0.015851 | 0.015851 | 0.015851 | 0.0 | 4.35 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.05 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.19 Other | | 0.04161 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 152 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 : 1622297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622297 -343.24282 -343.24282 -47.116862 462.62037 74.681486 -678.65244 -343.24282 0 1622300 -343.24341 -343.24341 -99.232083 -379.07863 82.3031 -0.9207228 -343.24341 0 1622400 -343.24661 -343.24661 -2.8253753 0.035389852 -4.8979353 -3.6135806 -343.24661 0 1622500 -343.24664 -343.24664 1.1300097 2.0183414 0.8886916 0.48299627 -343.24664 0 1622600 -343.24664 -343.24664 0.080583249 0.5271757 0.60053192 -0.88595787 -343.24664 0 1622700 -343.24664 -343.24664 -0.0016070359 0.034151579 -0.077902558 0.038929871 -343.24664 0 1622800 -343.24664 -343.24664 -0.00035821809 -0.0032139992 0.0014323716 0.00070697334 -343.24664 0 1622900 -343.24664 -343.24664 -1.155966e-06 -1.3922399e-05 1.5548922e-05 -5.0944202e-06 -343.24664 0 1622926 -343.24664 -343.24664 -4.836754e-07 -4.0171498e-07 -4.5112359e-07 -5.9818764e-07 -343.24664 0 Loop time of 0.261419 on 1 procs for 629 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 = -343.242823595 -343.246643752 -343.246643752 Force two-norm initial, final = 1.04535 1.1701e-09 Force max component initial, final = 0.840651 7.41221e-10 Final line search alpha, max atom move = 1 7.41221e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19798 | 0.19798 | 0.19798 | 0.0 | 75.73 Neigh | 0.02178 | 0.02178 | 0.02178 | 0.0 | 8.33 Comm | 0.011007 | 0.011007 | 0.011007 | 0.0 | 4.21 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.05 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.18 Other | | 0.03006 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622926 -343.36702 -343.36702 19.321353 626.28577 92.29401 -660.61572 -343.36702 0 1623000 -343.37077 -343.37077 -10.065126 -10.997335 -12.136965 -7.0610796 -343.37077 0 1623100 -343.37087 -343.37087 -1.4598014 -2.7231417 -0.56941153 -1.086851 -343.37087 0 1623200 -343.37087 -343.37087 1.5106576 0.29247094 1.6679835 2.5715183 -343.37087 0 1623300 -343.37087 -343.37087 0.0073223616 0.011256811 -0.0069677301 0.017678004 -343.37087 0 1623400 -343.37087 -343.37087 0.042413312 0.017041427 0.060630021 0.04956849 -343.37087 0 1623500 -343.37087 -343.37087 0.0011727636 1.9424426e-05 0.0017276057 0.0017712607 -343.37087 0 1623600 -343.37087 -343.37087 1.0329305e-06 -2.1304193e-06 1.1440129e-05 -6.2109182e-06 -343.37087 0 1623677 -343.37087 -343.37087 2.5985999e-09 -1.6907406e-07 1.2903469e-07 4.7835172e-08 -343.37087 0 Loop time of 0.32882 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.367017466 -343.370874822 -343.370874822 Force two-norm initial, final = 1.15399 2.99215e-10 Force max component initial, final = 0.818216 2.09273e-10 Final line search alpha, max atom move = 1 2.09273e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25261 | 0.25261 | 0.25261 | 0.0 | 76.82 Neigh | 0.020976 | 0.020976 | 0.020976 | 0.0 | 6.38 Comm | 0.013816 | 0.013816 | 0.013816 | 0.0 | 4.20 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.05 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.20 Other | | 0.04061 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1623677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623677 -343.49667 -343.49667 52.995403 708.28455 91.172467 -640.47081 -343.49667 0 1623700 -343.50013 -343.50013 -12.181126 -11.72267 -11.791156 -13.029552 -343.50013 0 1623800 -343.50046 -343.50046 1.9057102 2.8673588 1.0759725 1.7737994 -343.50046 0 1623900 -343.50047 -343.50047 -0.46434634 0.45761228 -0.4513087 -1.3993426 -343.50047 0 1624000 -343.50047 -343.50047 0.58892322 0.5587785 0.42555175 0.78243941 -343.50047 0 1624100 -343.50047 -343.50047 -0.20636113 -0.097584105 -0.20643085 -0.31506844 -343.50047 0 1624200 -343.50047 -343.50047 -0.00083394087 -0.00082311314 -0.0019679096 0.00028920014 -343.50047 0 1624300 -343.50047 -343.50047 0.00037056682 -0.00033678455 0.00029791337 0.0011505716 -343.50047 0 1624397 -343.50047 -343.50047 -1.4305795e-07 -5.5316449e-06 4.529272e-06 5.7319902e-07 -343.50047 0 Loop time of 0.325493 on 1 procs for 720 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 = -343.496669069 -343.500467484 -343.500467484 Force two-norm initial, final = 1.20708 9.29901e-09 Force max component initial, final = 0.877228 6.84614e-09 Final line search alpha, max atom move = 1 6.84614e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25073 | 0.25073 | 0.25073 | 0.0 | 77.03 Neigh | 0.019889 | 0.019889 | 0.019889 | 0.0 | 6.11 Comm | 0.013572 | 0.013572 | 0.013572 | 0.0 | 4.17 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.05 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.20 Other | | 0.04046 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1624397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624397 -343.61577 -343.61577 20.034024 608.17297 82.223002 -630.2939 -343.61577 0 1624400 -343.61652 -343.61652 -501.95912 -604.13023 -412.93593 -488.8112 -343.61652 0 1624500 -343.61946 -343.61946 -23.884003 -9.2940365 -22.456483 -39.90149 -343.61946 0 1624600 -343.61952 -343.61952 -2.889788 -3.4755334 -1.7537444 -3.4400862 -343.61952 0 1624700 -343.61952 -343.61952 -1.9334609 -2.5766849 -0.035536453 -3.1881612 -343.61952 0 1624800 -343.61952 -343.61952 -5.7479653e-05 0.00075616113 -0.0031696333 0.0022410332 -343.61952 0 1624900 -343.61952 -343.61952 -6.4126122e-05 -5.0416199e-05 -6.5975605e-05 -7.5986561e-05 -343.61952 0 1625000 -343.61952 -343.61952 -6.8868485e-09 -5.2099872e-08 7.3220503e-08 -4.1781176e-08 -343.61952 0 1625078 -343.61952 -343.61952 1.4188199e-08 1.1532115e-08 3.4792007e-09 2.7553282e-08 -343.61952 0 Loop time of 0.327196 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 = -343.615771434 -343.619524669 -343.619524669 Force two-norm initial, final = 1.11015 3.78166e-11 Force max component initial, final = 0.780661 3.41451e-11 Final line search alpha, max atom move = 1 3.41451e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23915 | 0.23915 | 0.23915 | 0.0 | 73.09 Neigh | 0.034229 | 0.034229 | 0.034229 | 0.0 | 10.46 Comm | 0.014942 | 0.014942 | 0.014942 | 0.0 | 4.57 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.04 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.20 Other | | 0.03808 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 134 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 : 1625078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625078 -343.71518 -343.71518 -99.271131 252.04784 108.62188 -658.48312 -343.71518 0 1625100 -343.71902 -343.71902 12.395657 26.263723 0.6495694 10.273679 -343.71902 0 1625200 -343.71938 -343.71938 9.8380776 12.687334 -12.280443 29.107342 -343.71938 0 1625300 -343.71939 -343.71939 -0.27467564 -0.33135128 -0.19664085 -0.29603477 -343.71939 0 1625400 -343.71939 -343.71939 0.81748879 -0.40038472 1.2017154 1.6511357 -343.71939 0 1625500 -343.71939 -343.71939 -0.00085112031 -0.017207365 -0.030488951 0.045142956 -343.71939 0 1625600 -343.71939 -343.71939 -0.0013846154 -0.0014800843 -0.0012164282 -0.0014573336 -343.71939 0 1625623 -343.71939 -343.71939 0.00019564496 -9.609695e-06 0.00041224401 0.00018430056 -343.71939 0 Loop time of 0.231784 on 1 procs for 545 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.715181555 -343.719390217 -343.719390217 Force two-norm initial, final = 0.911909 1.57707e-06 Force max component initial, final = 0.815596 5.10541e-07 Final line search alpha, max atom move = 1 5.10541e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.175 | 0.175 | 0.175 | 0.0 | 75.50 Neigh | 0.02026 | 0.02026 | 0.02026 | 0.0 | 8.74 Comm | 0.0096731 | 0.0096731 | 0.0096731 | 0.0 | 4.17 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.05 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.19 Other | | 0.02629 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1625623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625623 -343.80091 -343.80091 -285.30578 -278.45713 159.03005 -736.49027 -343.80091 0 1625700 -343.80623 -343.80623 21.727236 40.622997 -1.6688045 26.227515 -343.80623 0 1625800 -343.80634 -343.80634 1.6026855 0.93553467 1.9816204 1.8909015 -343.80634 0 1625900 -343.80634 -343.80634 0.76954372 -0.20966891 1.2198238 1.2984763 -343.80634 0 1626000 -343.80634 -343.80634 -0.015019078 -0.021059506 -0.00064470109 -0.023353027 -343.80634 0 1626100 -343.80634 -343.80634 0.0011671674 0.0029410317 0.00021547074 0.00034499971 -343.80634 0 1626200 -343.80634 -343.80634 0.00019894009 0.00054153212 0.0006405628 -0.00058527464 -343.80634 0 1626300 -343.80634 -343.80634 0.00020020393 7.2406743e-05 0.00029021319 0.00023799187 -343.80634 0 1626337 -343.80634 -343.80634 -7.3435645e-05 -6.4545201e-05 -5.4835835e-05 -0.0001009259 -343.80634 0 Loop time of 0.341611 on 1 procs for 714 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 = -343.800905378 -343.80634176 -343.80634176 Force two-norm initial, final = 1.02688 1.63512e-07 Force max component initial, final = 0.912125 1.25012e-07 Final line search alpha, max atom move = 1 1.25012e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.256 | 0.256 | 0.256 | 0.0 | 74.94 Neigh | 0.029693 | 0.029693 | 0.029693 | 0.0 | 8.69 Comm | 0.014573 | 0.014573 | 0.014573 | 0.0 | 4.27 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.04 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.18 Other | | 0.04058 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 128 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626337 -343.8773 -343.8773 -416.28017 -694.32534 204.85483 -759.37 -343.8773 0 1626400 -343.88309 -343.88309 -4.1742864 0.14972648 -0.89545645 -11.777129 -343.88309 0 1626500 -343.88324 -343.88324 -4.3250523 -1.1116121 -5.3116206 -6.5519242 -343.88324 0 1626600 -343.88324 -343.88324 0.33536688 -0.4817988 1.3077461 0.18015331 -343.88324 0 1626700 -343.88324 -343.88324 0.0051462383 0.010088556 0.0026642902 0.0026858691 -343.88324 0 1626800 -343.88324 -343.88324 0.0029371303 0.0022532241 0.0033658248 0.0031923418 -343.88324 0 1626900 -343.88324 -343.88324 0.0036375635 0.0050340359 0.0011230808 0.0047555738 -343.88324 0 1627000 -343.88324 -343.88324 0.00010473921 0.00016060842 -7.7891482e-05 0.0002315007 -343.88324 0 1627100 -343.88324 -343.88324 9.5786219e-06 -1.2149254e-05 2.7764705e-05 1.3120414e-05 -343.88324 0 1627186 -343.88324 -343.88324 -3.591628e-08 -3.2383283e-08 -3.671973e-08 -3.8645828e-08 -343.88324 0 Loop time of 0.36755 on 1 procs for 849 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.877303966 -343.883244535 -343.883244535 Force two-norm initial, final = 1.32533 9.77435e-11 Force max component initial, final = 0.940201 4.78481e-11 Final line search alpha, max atom move = 1 4.78481e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28598 | 0.28598 | 0.28598 | 0.0 | 77.81 Neigh | 0.02072 | 0.02072 | 0.02072 | 0.0 | 5.64 Comm | 0.015009 | 0.015009 | 0.015009 | 0.0 | 4.08 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.04 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.20 Other | | 0.04496 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1627186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627186 -343.93439 -343.93439 -346.70478 -766.90146 272.48311 -545.69601 -343.93439 0 1627200 -343.93721 -343.93721 -9.8507775 47.711048 -18.480449 -58.782932 -343.93721 0 1627300 -343.93789 -343.93789 -3.818566 -1.0565972 -1.6872843 -8.7118165 -343.93789 0 1627400 -343.93793 -343.93793 -1.6834011 -1.7857059 -1.3179697 -1.9465276 -343.93793 0 1627500 -343.93794 -343.93794 -2.2871655 -3.4180251 0.87353959 -4.317011 -343.93794 0 1627600 -343.93794 -343.93794 -0.068163027 0.044561843 -0.040376399 -0.20867453 -343.93794 0 1627700 -343.93794 -343.93794 -0.15204007 0.21473535 -0.38664443 -0.28421112 -343.93794 0 1627800 -343.93794 -343.93794 -0.042903539 -0.11389825 -0.078069804 0.063257436 -343.93794 0 1627900 -343.93794 -343.93794 0.044556128 0.041562786 0.034800743 0.057304854 -343.93794 0 1628000 -343.93794 -343.93794 6.7997003e-06 -3.482244e-05 2.3394984e-05 3.1826557e-05 -343.93794 0 1628100 -343.93794 -343.93794 -0.00015298166 -0.00029239205 -3.4912683e-05 -0.00013164025 -343.93794 0 1628200 -343.93794 -343.93794 -6.2082081e-07 7.4368247e-07 -1.7090747e-06 -8.9707016e-07 -343.93794 0 1628300 -343.93794 -343.93794 -1.967329e-09 -1.3781251e-08 4.1097878e-09 3.7694767e-09 -343.93794 0 1628352 -343.93794 -343.93794 -1.6070306e-08 -6.1866162e-08 6.8436832e-10 1.2970876e-08 -343.93794 0 Loop time of 0.519903 on 1 procs for 1166 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.934387572 -343.937937001 -343.937937001 Force two-norm initial, final = 1.22891 7.92774e-11 Force max component initial, final = 0.949181 7.65989e-11 Final line search alpha, max atom move = 1 7.65989e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39852 | 0.39852 | 0.39852 | 0.0 | 76.65 Neigh | 0.033009 | 0.033009 | 0.033009 | 0.0 | 6.35 Comm | 0.022532 | 0.022532 | 0.022532 | 0.0 | 4.33 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.06 Modify | 0.0011456 | 0.0011456 | 0.0011456 | 0.0 | 0.22 Other | | 0.06439 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 142 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 : 1628352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628352 -343.95944 -343.95944 -108.67959 -582.85358 374.30264 -117.48783 -343.95944 0 1628400 -343.96074 -343.96074 -3.7289794 2.1982181 -17.839172 4.4540155 -343.96074 0 1628500 -343.96077 -343.96077 -0.85142709 -1.2065787 -1.6564158 0.30871318 -343.96077 0 1628600 -343.96078 -343.96078 0.017176795 -0.3157056 -0.3776847 0.74492068 -343.96078 0 1628700 -343.96078 -343.96078 0.77066631 2.2584014 0.79342577 -0.73982823 -343.96078 0 1628800 -343.96078 -343.96078 0.94649118 1.3015417 0.97931242 0.55861941 -343.96078 0 1628900 -343.96078 -343.96078 -0.0063806176 -0.00067188677 -0.0098831692 -0.0085867968 -343.96078 0 1629000 -343.96078 -343.96078 -8.7721652e-05 -0.00013570466 4.1799975e-05 -0.00016926027 -343.96078 0 1629100 -343.96078 -343.96078 2.2901502e-05 2.1119769e-05 2.4505404e-05 2.3079333e-05 -343.96078 0 1629127 -343.96078 -343.96078 -7.5617078e-08 -1.5245681e-07 -7.7600426e-08 3.2060022e-09 -343.96078 0 Loop time of 0.308675 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 = -343.959443517 -343.960781985 -343.960781985 Force two-norm initial, final = 0.877066 2.3244e-10 Force max component initial, final = 0.721187 1.88746e-10 Final line search alpha, max atom move = 1 1.88746e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23599 | 0.23599 | 0.23599 | 0.0 | 76.45 Neigh | 0.022375 | 0.022375 | 0.022375 | 0.0 | 7.25 Comm | 0.013134 | 0.013134 | 0.013134 | 0.0 | 4.26 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.05 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.19 Other | | 0.03642 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 1629127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629127 -343.95141 -343.95141 161.42289 -292.68905 473.60644 303.35127 -343.95141 0 1629200 -343.95273 -343.95273 5.1858524 7.5341672 6.4579108 1.565479 -343.95273 0 1629300 -343.95275 -343.95275 0.43332579 -0.27379769 -0.08347552 1.6572506 -343.95275 0 1629400 -343.95276 -343.95276 -0.78979012 -0.69493932 -0.20704217 -1.4673889 -343.95276 0 1629500 -343.95276 -343.95276 0.1890135 0.090409699 0.70491534 -0.22828455 -343.95276 0 1629600 -343.95276 -343.95276 -0.024619396 -0.054256861 -0.055194796 0.035593468 -343.95276 0 1629700 -343.95276 -343.95276 -0.051256022 -0.080072745 -0.026722896 -0.046972426 -343.95276 0 1629800 -343.95276 -343.95276 -0.0049613568 -0.0091009277 -0.015437579 0.0096544358 -343.95276 0 1629900 -343.95276 -343.95276 -0.00021928742 -0.0010270151 -0.0020291549 0.0023983077 -343.95276 0 1630000 -343.95276 -343.95276 -2.5582538e-05 -4.0026194e-05 -1.3228389e-05 -2.3493032e-05 -343.95276 0 1630100 -343.95276 -343.95276 -9.8610115e-07 -9.3262382e-07 1.333483e-06 -3.3591626e-06 -343.95276 0 1630200 -343.95276 -343.95276 1.5746365e-07 2.7289651e-07 6.6322746e-08 1.3317168e-07 -343.95276 0 1630274 -343.95276 -343.95276 -2.2093087e-09 -3.5088431e-09 -2.6836253e-09 -4.3545777e-10 -343.95276 0 Loop time of 0.476061 on 1 procs for 1147 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.95140628 -343.952760806 -343.952760806 Force two-norm initial, final = 0.79578 5.64551e-12 Force max component initial, final = 0.585962 4.34397e-12 Final line search alpha, max atom move = 1 4.34397e-12 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37408 | 0.37408 | 0.37408 | 0.0 | 78.58 Neigh | 0.024584 | 0.024584 | 0.024584 | 0.0 | 5.16 Comm | 0.019139 | 0.019139 | 0.019139 | 0.0 | 4.02 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.05 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.20 Other | | 0.0571 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1630274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630274 -343.91827 -343.91827 328.89774 -85.687666 532.70024 539.68063 -343.91827 0 1630300 -343.92075 -343.92075 -27.271819 -47.946511 -40.536479 6.6675327 -343.92075 0 1630400 -343.92096 -343.92096 -7.3098387 6.5143722 -12.546432 -15.897456 -343.92096 0 1630500 -343.92097 -343.92097 -0.68617901 0.019845993 -0.61974666 -1.4586364 -343.92097 0 1630600 -343.92097 -343.92097 -0.17976129 -0.16163213 -0.29665022 -0.081001526 -343.92097 0 1630700 -343.92097 -343.92097 0.0046977882 0.26479184 -0.29753123 0.046832752 -343.92097 0 1630800 -343.92097 -343.92097 0.0047038471 -0.0043122788 -0.00030755536 0.018731375 -343.92097 0 1630900 -343.92097 -343.92097 0.0034409368 0.0045952 0.0051614337 0.00056617668 -343.92097 0 1630991 -343.92097 -343.92097 0.0011536497 0.0012172833 0.0013744673 0.00086919845 -343.92097 0 Loop time of 0.304287 on 1 procs for 717 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 = -343.918270373 -343.920966587 -343.920966587 Force two-norm initial, final = 0.965618 4.27573e-06 Force max component initial, final = 0.667795 1.70051e-06 Final line search alpha, max atom move = 1 1.70051e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23077 | 0.23077 | 0.23077 | 0.0 | 75.84 Neigh | 0.022039 | 0.022039 | 0.022039 | 0.0 | 7.24 Comm | 0.01324 | 0.01324 | 0.01324 | 0.0 | 4.35 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.06 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.20 Other | | 0.03746 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1630991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630991 -343.96903 -343.96903 -339.53037 -139.45314 -353.27212 -525.86587 -343.96903 0 1631000 -343.97085 -343.97085 35.964895 119.65536 -20.106314 8.3456431 -343.97085 0 1631100 -343.97152 -343.97152 -0.92760267 1.9581009 3.0321904 -7.7730993 -343.97152 0 1631200 -343.97153 -343.97153 -1.0383513 -0.58133915 -1.8606622 -0.67305238 -343.97153 0 1631300 -343.97153 -343.97153 0.38955333 0.12864953 0.60965628 0.43035418 -343.97153 0 1631371 -343.97153 -343.97153 -0.0024709011 0.014093622 -0.011324429 -0.010181897 -343.97153 0 Loop time of 0.182774 on 1 procs for 380 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 = -343.969025262 -343.971531131 -343.971531131 Force two-norm initial, final = 0.824218 4.19727e-05 Force max component initial, final = 0.650868 1.74376e-05 Final line search alpha, max atom move = 1 1.74376e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12962 | 0.12962 | 0.12962 | 0.0 | 70.92 Neigh | 0.023833 | 0.023833 | 0.023833 | 0.0 | 13.04 Comm | 0.0083163 | 0.0083163 | 0.0083163 | 0.0 | 4.55 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.05 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.18 Other | | 0.02058 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631371 -343.92387 -343.92387 363.23729 -22.574819 540.90249 571.38421 -343.92387 0 1631400 -343.9265 -343.9265 14.216204 61.748464 -51.357344 32.257491 -343.9265 0 1631500 -343.9267 -343.9267 -5.6285333 -12.211343 -2.2605758 -2.4136812 -343.9267 0 1631600 -343.9267 -343.9267 0.21838018 0.062578576 0.40991862 0.18264335 -343.9267 0 1631700 -343.9267 -343.9267 -0.037314137 0.015733508 -0.0095205099 -0.11815541 -343.9267 0 1631800 -343.9267 -343.9267 0.0003434551 0.0001073245 0.00063438035 0.00028866046 -343.9267 0 1631803 -343.9267 -343.9267 0.0002520224 0.0037665137 0.0015096151 -0.0045200616 -343.9267 0 Loop time of 0.194197 on 1 procs for 432 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 = -343.923872275 -343.926702037 -343.926702037 Force two-norm initial, final = 0.995854 7.54245e-06 Force max component initial, final = 0.707013 5.59339e-06 Final line search alpha, max atom move = 1 5.59339e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1417 | 0.1417 | 0.1417 | 0.0 | 72.97 Neigh | 0.020903 | 0.020903 | 0.020903 | 0.0 | 10.76 Comm | 0.0084875 | 0.0084875 | 0.0084875 | 0.0 | 4.37 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.06 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.18 Other | | 0.02264 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1631803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631803 -343.86611 -343.86611 347.95388 -55.899594 520.93643 578.82479 -343.86611 0 1631900 -343.8689 -343.8689 -3.0226772 5.3035169 -1.0405778 -13.330971 -343.8689 0 1632000 -343.86892 -343.86892 -0.65381382 0.044044851 -0.68260943 -1.3228769 -343.86892 0 1632100 -343.86892 -343.86892 -0.0019917287 0.11775073 -0.35390678 0.23018087 -343.86892 0 1632200 -343.86892 -343.86892 -0.011394144 -0.0084197357 -0.0098879535 -0.015874741 -343.86892 0 1632300 -343.86892 -343.86892 1.4388064e-05 3.6690837e-05 1.9468009e-05 -1.2994654e-05 -343.86892 0 1632400 -343.86892 -343.86892 2.8533137e-08 2.6265361e-08 2.8748389e-08 3.058566e-08 -343.86892 0 1632500 -343.86892 -343.86892 6.1022533e-09 5.3343666e-09 -2.8201983e-09 1.5792592e-08 -343.86892 0 1632600 -343.86892 -343.86892 -4.4870129e-09 -1.1486663e-08 -9.2092991e-09 7.2349231e-09 -343.86892 0 1632609 -343.86892 -343.86892 7.9793995e-10 2.2893203e-09 -8.4736747e-10 9.5186705e-10 -343.86892 0 Loop time of 0.338422 on 1 procs for 806 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.866105762 -343.868922152 -343.868922152 Force two-norm initial, final = 0.987779 5.35423e-12 Force max component initial, final = 0.716424 2.83513e-12 Final line search alpha, max atom move = 1 2.83513e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25964 | 0.25964 | 0.25964 | 0.0 | 76.72 Neigh | 0.021916 | 0.021916 | 0.021916 | 0.0 | 6.48 Comm | 0.014276 | 0.014276 | 0.014276 | 0.0 | 4.22 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.05 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.20 Other | | 0.04173 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1632609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632609 -343.80381 -343.80381 264.90886 -145.84404 439.29102 501.27961 -343.80381 0 1632700 -343.80595 -343.80595 22.544664 46.751152 3.0734913 17.809351 -343.80595 0 1632800 -343.80599 -343.80599 0.20689832 0.33655008 0.37132543 -0.08718056 -343.80599 0 1632900 -343.80599 -343.80599 -0.43695344 -1.3487917 0.51799615 -0.48006477 -343.80599 0 1633000 -343.80599 -343.80599 -0.14013196 -0.18560542 -0.17806025 -0.056730216 -343.80599 0 1633100 -343.80599 -343.80599 0.0007524698 -0.00043058142 0.0025490786 0.0001389122 -343.80599 0 1633118 -343.80599 -343.80599 -0.00062943746 0.00092583675 -0.0023572719 -0.00045687726 -343.80599 0 Loop time of 0.248008 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.803807976 -343.805994094 -343.805994094 Force two-norm initial, final = 0.862801 3.21523e-06 Force max component initial, final = 0.620621 2.91824e-06 Final line search alpha, max atom move = 1 2.91824e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18872 | 0.18872 | 0.18872 | 0.0 | 76.09 Neigh | 0.017061 | 0.017061 | 0.017061 | 0.0 | 6.88 Comm | 0.010602 | 0.010602 | 0.010602 | 0.0 | 4.27 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.05 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.22 Other | | 0.03096 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1633118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633118 -343.74689 -343.74689 155.10484 -232.66597 319.47394 378.50653 -343.74689 0 1633200 -343.74816 -343.74816 0.12442484 -1.2927754 -2.0017826 3.6678325 -343.74816 0 1633300 -343.74818 -343.74818 -0.5753706 -0.10725427 -1.0336249 -0.5852326 -343.74818 0 1633400 -343.74818 -343.74818 0.13179712 0.12450115 0.13904039 0.13184982 -343.74818 0 1633500 -343.74819 -343.74819 -0.0095941772 0.056525656 -0.05665133 -0.028656857 -343.74819 0 1633600 -343.74819 -343.74819 0.00012396994 0.00015002145 9.1545815e-05 0.00013034254 -343.74819 0 1633678 -343.74819 -343.74819 9.0750358e-07 4.7132558e-06 5.7963669e-07 -2.5703817e-06 -343.74819 0 Loop time of 0.233232 on 1 procs for 560 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.746889467 -343.748185118 -343.748185118 Force two-norm initial, final = 0.690129 6.72255e-09 Force max component initial, final = 0.468729 5.83937e-09 Final line search alpha, max atom move = 1 5.83937e-09 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17512 | 0.17512 | 0.17512 | 0.0 | 75.08 Neigh | 0.018833 | 0.018833 | 0.018833 | 0.0 | 8.07 Comm | 0.010375 | 0.010375 | 0.010375 | 0.0 | 4.45 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.05 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.20 Other | | 0.02832 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1633678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633678 -343.7029 -343.7029 70.766791 -241.94993 193.00774 261.24256 -343.7029 0 1633700 -343.70345 -343.70345 -79.936955 -58.476404 -114.45802 -66.876443 -343.70345 0 1633800 -343.70351 -343.70351 -0.74117155 0.66174029 -2.8338389 -0.051416039 -343.70351 0 1633900 -343.70351 -343.70351 -0.18263735 -0.076151598 -0.19897051 -0.27278995 -343.70351 0 1634000 -343.70351 -343.70351 -0.23597353 -0.081028661 -0.22060489 -0.40628705 -343.70351 0 1634100 -343.70351 -343.70351 0.52849683 0.31059328 0.7036493 0.57124792 -343.70351 0 1634200 -343.70351 -343.70351 -0.072574712 -0.17854568 -0.24402811 0.20484965 -343.70351 0 1634300 -343.70351 -343.70351 -0.0033571532 0.022719812 -0.018240524 -0.014550748 -343.70351 0 1634400 -343.70351 -343.70351 0.0030984518 -0.030315652 0.0098035802 0.029807427 -343.70351 0 1634500 -343.70351 -343.70351 8.1305346e-05 2.9427931e-05 0.0002056261 8.8620075e-06 -343.70351 0 1634600 -343.70351 -343.70351 4.5223399e-06 4.1423851e-06 4.8243289e-06 4.6003059e-06 -343.70351 0 1634649 -343.70351 -343.70351 -1.3959087e-07 1.0014148e-07 -3.2859125e-07 -1.9032284e-07 -343.70351 0 Loop time of 0.392759 on 1 procs for 971 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.702898039 -343.70350953 -343.70350953 Force two-norm initial, final = 0.509155 5.27797e-10 Force max component initial, final = 0.323562 4.06933e-10 Final line search alpha, max atom move = 1 4.06933e-10 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30927 | 0.30927 | 0.30927 | 0.0 | 78.74 Neigh | 0.014366 | 0.014366 | 0.014366 | 0.0 | 3.66 Comm | 0.01662 | 0.01662 | 0.01662 | 0.0 | 4.23 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.05 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.22 Other | | 0.05144 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1634649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634649 -343.67435 -343.67435 11.276463 -193.29043 67.102205 160.01762 -343.67435 0 1634700 -343.67455 -343.67455 -6.5667239 5.255633 -15.63994 -9.3158647 -343.67455 0 1634800 -343.67456 -343.67456 -0.064317927 -0.19563635 -0.0073276122 0.010010183 -343.67456 0 1634900 -343.67456 -343.67456 0.36749637 0.15767627 0.50179999 0.44301285 -343.67456 0 1635000 -343.67456 -343.67456 -0.051533401 -0.085513545 -0.027984107 -0.041102551 -343.67456 0 1635100 -343.67456 -343.67456 0.002549402 0.0089449997 -0.017970681 0.016673887 -343.67456 0 1635200 -343.67456 -343.67456 0.036794112 0.03131257 -0.01655654 0.095626305 -343.67456 0 1635300 -343.67456 -343.67456 0.0060129161 -0.0094164548 0.019044841 0.0084103619 -343.67456 0 1635400 -343.67456 -343.67456 0.066298102 0.044656034 0.058969594 0.095268677 -343.67456 0 1635500 -343.67456 -343.67456 3.794474e-05 -0.00023944887 0.00045101725 -9.773416e-05 -343.67456 0 1635600 -343.67456 -343.67456 0.00018790651 0.00017182021 0.00018680437 0.00020509494 -343.67456 0 1635700 -343.67456 -343.67456 3.8027834e-06 5.5053602e-06 -2.4328285e-06 8.3358185e-06 -343.67456 0 1635800 -343.67456 -343.67456 1.1767383e-09 -6.0175706e-10 2.772201e-09 1.3597711e-09 -343.67456 0 1635882 -343.67456 -343.67456 8.9063245e-09 8.7279361e-11 6.8002561e-09 1.9831438e-08 -343.67456 0 Loop time of 0.484463 on 1 procs for 1233 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.674352249 -343.674557445 -343.674557445 Force two-norm initial, final = 0.325397 2.66533e-11 Force max component initial, final = 0.239417 2.45614e-11 Final line search alpha, max atom move = 1 2.45614e-11 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38707 | 0.38707 | 0.38707 | 0.0 | 79.90 Neigh | 0.010853 | 0.010853 | 0.010853 | 0.0 | 2.24 Comm | 0.020449 | 0.020449 | 0.020449 | 0.0 | 4.22 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.06 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.21 Other | | 0.06478 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1635882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635882 -343.66089 -343.66089 -1.8639843 -101.45782 1.4709939 94.394868 -343.66089 0 1635900 -343.66093 -343.66093 6.3858518 17.066842 7.0260672 -4.9353541 -343.66093 0 1636000 -343.66094 -343.66094 0.2003829 0.52048715 -0.039938598 0.12060015 -343.66094 0 1636100 -343.66094 -343.66094 -0.11879922 -0.19574123 -0.20808924 0.047432801 -343.66094 0 1636200 -343.66094 -343.66094 -0.043671484 -0.010996465 0.0074688359 -0.12748682 -343.66094 0 1636300 -343.66094 -343.66094 -0.00010584206 -0.00095706162 0.00089359382 -0.00025405837 -343.66094 0 1636365 -343.66094 -343.66094 9.9052234e-06 4.0654106e-05 3.2841587e-05 -4.3780023e-05 -343.66094 0 Loop time of 0.1836 on 1 procs for 483 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.66088987 -343.660942136 -343.660942136 Force two-norm initial, final = 0.173132 1.18537e-07 Force max component initial, final = 0.125671 5.42237e-08 Final line search alpha, max atom move = 1 5.42237e-08 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14469 | 0.14469 | 0.14469 | 0.0 | 78.81 Neigh | 0.006742 | 0.006742 | 0.006742 | 0.0 | 3.67 Comm | 0.0077105 | 0.0077105 | 0.0077105 | 0.0 | 4.20 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.05 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.21 Other | | 0.02398 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1636365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636365 -343.66273 -343.66273 27.068818 20.648041 3.7933651 56.765047 -343.66273 0 1636400 -343.66274 -343.66274 -2.03269 -12.437149 1.6951365 4.6439424 -343.66274 0 1636500 -343.66274 -343.66274 -0.0039238172 0.28774262 -0.33863267 0.039118592 -343.66274 0 1636564 -343.66274 -343.66274 -0.0002173249 0.00016763791 -0.0014204486 0.00060083598 -343.66274 0 Loop time of 0.080996 on 1 procs for 199 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 = -343.662726354 -343.662736989 -343.662736989 Force two-norm initial, final = 0.0753876 6.71436e-06 Force max component initial, final = 0.0703115 1.7595e-06 Final line search alpha, max atom move = 1 1.7595e-06 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061144 | 0.061144 | 0.061144 | 0.0 | 75.49 Neigh | 0.0062196 | 0.0062196 | 0.0062196 | 0.0 | 7.68 Comm | 0.0035038 | 0.0035038 | 0.0035038 | 0.0 | 4.33 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.05 Modify | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.19 Other | | 0.009931 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1636564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636564 -343.67986 -343.67986 47.01709 135.21037 -4.3342975 10.175198 -343.67986 0 1636600 -343.67989 -343.67989 -0.089027311 -0.5072228 0.44781396 -0.2076731 -343.67989 0 1636700 -343.67989 -343.67989 0.2571758 0.72446579 0.12389434 -0.076832733 -343.67989 0 1636800 -343.67989 -343.67989 0.19226004 -0.11308032 0.2651854 0.42467505 -343.67989 0 1636900 -343.67989 -343.67989 0.019732679 0.019412945 0.086476218 -0.046691127 -343.67989 0 1637000 -343.67989 -343.67989 0.00040124114 1.6216039e-05 -0.00027692078 0.0014644282 -343.67989 0 1637100 -343.67989 -343.67989 4.9030207e-05 9.9042146e-05 0.00020669477 -0.00015864629 -343.67989 0 1637200 -343.67989 -343.67989 -4.9036309e-06 -5.1073187e-06 -4.3373692e-06 -5.2662048e-06 -343.67989 0 1637300 -343.67989 -343.67989 -1.923403e-06 -2.1936712e-06 -1.9373918e-06 -1.6391459e-06 -343.67989 0 1637395 -343.67989 -343.67989 -3.1019693e-08 -5.5645492e-08 -2.15765e-08 -1.5837086e-08 -343.67989 0 Loop time of 0.310477 on 1 procs for 831 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 = -343.679855896 -343.679888982 -343.679888982 Force two-norm initial, final = 0.169286 7.73548e-11 Force max component initial, final = 0.16748 6.89212e-11 Final line search alpha, max atom move = 1 6.89212e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25274 | 0.25274 | 0.25274 | 0.0 | 81.41 Neigh | 0.0033958 | 0.0033958 | 0.0033958 | 0.0 | 1.09 Comm | 0.012478 | 0.012478 | 0.012478 | 0.0 | 4.02 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.05 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.21 Other | | 0.04103 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1637395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637395 -343.71209 -343.71209 20.400962 214.34522 -83.426875 -69.715462 -343.71209 0 1637400 -343.7122 -343.7122 -189.91571 -184.29569 -216.05352 -169.39793 -343.7122 0 1637500 -343.71225 -343.71225 -0.35928546 -2.4460705 1.4668451 -0.09863097 -343.71225 0 1637600 -343.71225 -343.71225 -0.23317781 -0.83265487 0.21953125 -0.086409805 -343.71225 0 1637700 -343.71225 -343.71225 -0.21629917 -0.1730247 -0.9404615 0.46458868 -343.71225 0 1637800 -343.71225 -343.71225 0.02468727 0.11171611 -0.0061547432 -0.031499555 -343.71225 0 1637900 -343.71225 -343.71225 4.5858143e-05 -0.00075341659 0.00035707827 0.00053391275 -343.71225 0 1637999 -343.71225 -343.71225 9.275753e-07 -1.3673504e-06 1.3933594e-06 2.7567169e-06 -343.71225 0 Loop time of 0.228995 on 1 procs for 604 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.712092764 -343.712246624 -343.712246624 Force two-norm initial, final = 0.301151 6.14643e-09 Force max component initial, final = 0.265512 3.415e-09 Final line search alpha, max atom move = 1 3.415e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18562 | 0.18562 | 0.18562 | 0.0 | 81.06 Neigh | 0.0040336 | 0.0040336 | 0.0040336 | 0.0 | 1.76 Comm | 0.0092249 | 0.0092249 | 0.0092249 | 0.0 | 4.03 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.05 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.18 Other | | 0.02959 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1637999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637999 -343.75895 -343.75895 -62.474894 226.23215 -219.78123 -193.8756 -343.75895 0 1638000 -343.75903 -343.75903 114.37569 188.64553 33.628555 120.85298 -343.75903 0 1638100 -343.75952 -343.75952 -0.14223984 1.3731915 -0.98038788 -0.81952311 -343.75952 0 1638200 -343.75952 -343.75952 0.28735215 0.19826459 -1.6046423 2.2684341 -343.75952 0 1638300 -343.75952 -343.75952 0.3790081 0.11293172 0.19586179 0.8282308 -343.75952 0 1638400 -343.75952 -343.75952 -0.012251905 -0.0061004591 -0.050970532 0.020315275 -343.75952 0 1638427 -343.75952 -343.75952 0.0038714308 0.011714121 -0.002143622 0.0020437931 -343.75952 0 Loop time of 0.184111 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 = -343.758947503 -343.759524703 -343.759524703 Force two-norm initial, final = 0.4673 5.36863e-05 Force max component initial, final = 0.28024 1.45059e-05 Final line search alpha, max atom move = 1 1.45059e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1432 | 0.1432 | 0.1432 | 0.0 | 77.78 Neigh | 0.010371 | 0.010371 | 0.010371 | 0.0 | 5.63 Comm | 0.0075624 | 0.0075624 | 0.0075624 | 0.0 | 4.11 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.05 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.18 Other | | 0.02255 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1638427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638427 -343.81603 -343.81603 -177.84155 162.80055 -362.65527 -333.66994 -343.81603 0 1638500 -343.81725 -343.81725 -1.9021619 -0.10440104 -1.8304163 -3.7716683 -343.81725 0 1638600 -343.81727 -343.81727 -1.5317466 -3.7172281 -0.33302422 -0.54498733 -343.81727 0 1638700 -343.81727 -343.81727 -0.14342851 -0.11689263 -0.14797049 -0.16542243 -343.81727 0 1638800 -343.81727 -343.81727 -0.0044923174 0.030457166 -0.06725568 0.023321561 -343.81727 0 1638900 -343.81727 -343.81727 -0.0011707244 -0.0012441798 -0.0009504316 -0.0013175617 -343.81727 0 1639000 -343.81727 -343.81727 -7.1219716e-07 -1.7112187e-05 2.7865899e-05 -1.2890304e-05 -343.81727 0 1639100 -343.81727 -343.81727 -1.3494533e-06 -3.8022273e-06 -2.6273842e-06 2.3812516e-06 -343.81727 0 1639200 -343.81727 -343.81727 4.9291669e-08 1.0328708e-07 5.0358204e-08 -5.7702754e-09 -343.81727 0 1639245 -343.81727 -343.81727 -3.0159395e-09 1.4026549e-09 -3.5910171e-09 -6.8594563e-09 -343.81727 0 Loop time of 0.37266 on 1 procs for 818 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 = -343.816026153 -343.817270964 -343.817270964 Force two-norm initial, final = 0.656818 1.02401e-11 Force max component initial, final = 0.449202 8.49605e-12 Final line search alpha, max atom move = 1 8.49605e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28665 | 0.28665 | 0.28665 | 0.0 | 76.92 Neigh | 0.021428 | 0.021428 | 0.021428 | 0.0 | 5.75 Comm | 0.016223 | 0.016223 | 0.016223 | 0.0 | 4.35 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.05 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.21 Other | | 0.04741 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639245 -343.87404 -343.87404 -281.79371 62.865804 -465.59901 -442.64793 -343.87404 0 1639300 -343.87594 -343.87594 -28.797261 -24.475423 -42.155132 -19.76123 -343.87594 0 1639400 -343.87597 -343.87597 -0.022064068 -0.024094524 0.0085596449 -0.050657323 -343.87597 0 1639500 -343.87597 -343.87597 0.00098005896 0.045798235 -0.047749257 0.0048911994 -343.87597 0 1639572 -343.87597 -343.87597 -0.0035740271 -0.0042630318 -0.0026796697 -0.0037793798 -343.87597 0 Loop time of 0.173121 on 1 procs for 327 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 = -343.874036488 -343.875967231 -343.875967231 Force two-norm initial, final = 0.817264 7.96465e-06 Force max component initial, final = 0.576626 5.27712e-06 Final line search alpha, max atom move = 1 5.27712e-06 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1272 | 0.1272 | 0.1272 | 0.0 | 73.48 Neigh | 0.015607 | 0.015607 | 0.015607 | 0.0 | 9.02 Comm | 0.0080664 | 0.0080664 | 0.0080664 | 0.0 | 4.66 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.05 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.21 Other | | 0.02179 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1639572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639572 -343.92387 -343.92387 -329.0799 4.9356513 -506.47 -485.70536 -343.92387 0 1639600 -343.92596 -343.92596 -133.95781 -77.778157 -168.05663 -156.03863 -343.92596 0 1639700 -343.92609 -343.92609 1.3511099 0.19427553 3.4559877 0.40306655 -343.92609 0 1639800 -343.92609 -343.92609 -0.16275801 -0.12987103 -0.17655488 -0.18184811 -343.92609 0 1639900 -343.92609 -343.92609 -0.44783907 -0.45660178 -0.30094811 -0.58596732 -343.92609 0 1640000 -343.92609 -343.92609 0.0017538192 -0.0088014862 0.0152198 -0.0011568563 -343.92609 0 1640100 -343.92609 -343.92609 9.0312434e-05 -0.0026449017 0.0014584528 0.0014573862 -343.92609 0 1640200 -343.92609 -343.92609 -2.2713029e-05 -0.0012485574 -8.1248572e-05 0.0012616669 -343.92609 0 1640271 -343.92609 -343.92609 -1.8259016e-06 -4.0279052e-05 5.5275518e-05 -2.0474171e-05 -343.92609 0 Loop time of 0.336769 on 1 procs for 699 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.923867778 -343.926086982 -343.926086982 Force two-norm initial, final = 0.887664 1.66257e-07 Force max component initial, final = 0.627103 6.84495e-08 Final line search alpha, max atom move = 1 6.84495e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26276 | 0.26276 | 0.26276 | 0.0 | 78.02 Neigh | 0.015556 | 0.015556 | 0.015556 | 0.0 | 4.62 Comm | 0.013926 | 0.013926 | 0.013926 | 0.0 | 4.14 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.05 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.21 Other | | 0.04368 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1640271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640271 -343.95938 -343.95938 -305.70309 25.053858 -488.15461 -454.00852 -343.95938 0 1640300 -343.96126 -343.96126 33.221233 73.579032 14.668713 11.415952 -343.96126 0 1640400 -343.96133 -343.96133 -4.6006696 3.0003915 -10.923641 -5.8787595 -343.96133 0 1640500 -343.96133 -343.96133 0.14177946 -1.0383577 0.22751847 1.2361776 -343.96133 0 1640600 -343.96133 -343.96133 -0.048563003 -0.033269633 -0.052416316 -0.060003061 -343.96133 0 1640661 -343.96133 -343.96133 0.0022616998 0.0015016139 0.0019928672 0.0032906184 -343.96133 0 Loop time of 0.174431 on 1 procs for 390 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 = -343.959377417 -343.961331898 -343.961331898 Force two-norm initial, final = 0.842556 6.58392e-06 Force max component initial, final = 0.604271 4.07282e-06 Final line search alpha, max atom move = 1 4.07282e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13226 | 0.13226 | 0.13226 | 0.0 | 75.82 Neigh | 0.014274 | 0.014274 | 0.014274 | 0.0 | 8.18 Comm | 0.007225 | 0.007225 | 0.007225 | 0.0 | 4.14 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.05 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.19 Other | | 0.02026 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1640661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640661 -343.97581 -343.97581 -215.34363 147.29871 -445.48034 -347.84927 -343.97581 0 1640700 -343.97704 -343.97704 -3.397074 1.2968903 10.372381 -21.860493 -343.97704 0 1640800 -343.97708 -343.97708 0.650888 0.70271956 0.70700814 0.5429363 -343.97708 0 1640900 -343.97708 -343.97708 0.04189613 0.023087668 0.062893468 0.039707255 -343.97708 0 1641000 -343.97708 -343.97708 0.087420688 0.14589944 0.14301837 -0.026655744 -343.97708 0 1641100 -343.97708 -343.97708 -8.1473879e-05 -0.00022475883 0.00019465362 -0.00021431642 -343.97708 0 1641200 -343.97708 -343.97708 -1.7665304e-07 7.9418821e-07 -7.532842e-07 -5.7086313e-07 -343.97708 0 1641300 -343.97708 -343.97708 1.5029805e-09 9.4037525e-09 6.268752e-09 -1.1163563e-08 -343.97708 0 1641341 -343.97708 -343.97708 -4.7935707e-10 5.5132411e-10 -3.316444e-10 -1.6577509e-09 -343.97708 0 Loop time of 0.287419 on 1 procs for 680 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.975806711 -343.977080638 -343.977080638 Force two-norm initial, final = 0.734118 4.51129e-12 Force max component initial, final = 0.551315 2.05146e-12 Final line search alpha, max atom move = 1 2.05146e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22347 | 0.22347 | 0.22347 | 0.0 | 77.75 Neigh | 0.017035 | 0.017035 | 0.017035 | 0.0 | 5.93 Comm | 0.011845 | 0.011845 | 0.011845 | 0.0 | 4.12 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.06 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.18 Other | | 0.03436 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1641341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641341 -343.96785 -343.96785 -22.167041 399.90133 -377.50505 -88.897401 -343.96785 0 1641400 -343.96849 -343.96849 9.1260186 28.088426 -18.867085 18.156714 -343.96849 0 1641500 -343.9685 -343.9685 0.78283802 0.58774462 0.36416999 1.3965994 -343.9685 0 1641600 -343.9685 -343.9685 0.34299021 0.13717942 1.4264833 -0.53469212 -343.9685 0 1641700 -343.9685 -343.9685 0.18802358 0.21367798 0.14220573 0.20818704 -343.9685 0 1641800 -343.9685 -343.9685 -0.036123156 -0.031895733 -0.055016978 -0.021456756 -343.9685 0 1641900 -343.9685 -343.9685 -0.004192184 -0.0034653116 -0.0057592123 -0.003352028 -343.9685 0 1642000 -343.9685 -343.9685 -0.0037317314 -0.0034574442 0.00033138649 -0.0080691364 -343.9685 0 1642100 -343.9685 -343.9685 -0.00011751014 -0.0001046285 -0.00011253628 -0.00013536565 -343.9685 0 1642200 -343.9685 -343.9685 -3.8431532e-08 -1.4060462e-07 -9.3150225e-08 1.1846025e-07 -343.9685 0 1642300 -343.9685 -343.9685 -2.1561691e-08 -1.7000198e-07 6.3727423e-08 4.158948e-08 -343.9685 0 1642390 -343.9685 -343.9685 5.8204278e-09 1.800046e-08 -1.3806976e-09 8.4152087e-10 -343.9685 0 Loop time of 0.436324 on 1 procs for 1049 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.967854146 -343.968499613 -343.968499613 Force two-norm initial, final = 0.693566 2.35981e-11 Force max component initial, final = 0.494825 2.22613e-11 Final line search alpha, max atom move = 1 2.22613e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34991 | 0.34991 | 0.34991 | 0.0 | 80.20 Neigh | 0.013669 | 0.013669 | 0.013669 | 0.0 | 3.13 Comm | 0.017337 | 0.017337 | 0.017337 | 0.0 | 3.97 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.04 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.20 Other | | 0.05437 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1642390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642390 -343.92907 -343.92907 254.62559 711.95217 -287.85049 339.77508 -343.92907 0 1642400 -343.93108 -343.93108 -11.759313 -24.588448 -18.338894 7.6494027 -343.93108 0 1642500 -343.93131 -343.93131 -0.90396903 -0.98799758 -1.3613604 -0.36254908 -343.93131 0 1642600 -343.93133 -343.93133 -3.1292088 -10.076464 -6.2235904 6.9124277 -343.93133 0 1642700 -343.93133 -343.93133 -1.8406584 -2.09042 -0.92535499 -2.5062003 -343.93133 0 1642800 -343.93133 -343.93133 -0.078345319 -0.11971612 -0.040873206 -0.07444663 -343.93133 0 1642900 -343.93133 -343.93133 -5.0583657e-05 2.3184933e-05 -0.0013764016 0.0012014657 -343.93133 0 1643000 -343.93133 -343.93133 4.6939608e-07 2.9822062e-06 9.2874301e-07 -2.502761e-06 -343.93133 0 1643100 -343.93133 -343.93133 2.9246355e-09 -3.5465718e-08 -1.0403407e-07 1.4827369e-07 -343.93133 0 1643142 -343.93133 -343.93133 2.825309e-09 4.2904582e-10 8.4160716e-09 -3.6919028e-10 -343.93133 0 Loop time of 0.323145 on 1 procs for 752 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 = -343.929073976 -343.931329592 -343.931329592 Force two-norm initial, final = 1.05381 1.39646e-11 Force max component initial, final = 0.880929 1.0421e-11 Final line search alpha, max atom move = 1 1.0421e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24911 | 0.24911 | 0.24911 | 0.0 | 77.09 Neigh | 0.021156 | 0.021156 | 0.021156 | 0.0 | 6.55 Comm | 0.013793 | 0.013793 | 0.013793 | 0.0 | 4.27 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.05 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.19 Other | | 0.03833 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1643142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643142 -343.86076 -343.86076 445.11878 839.41493 -214.26306 710.20447 -343.86076 0 1643200 -343.86572 -343.86572 -8.169144 -5.3799474 -5.274888 -13.852597 -343.86572 0 1643300 -343.86581 -343.86581 -3.9621525 6.1511566 -12.739853 -5.2977609 -343.86581 0 1643400 -343.86582 -343.86582 -0.30934183 -0.47376128 0.29492592 -0.74919012 -343.86582 0 1643500 -343.86582 -343.86582 0.52955687 0.50978121 0.65281679 0.42607259 -343.86582 0 1643600 -343.86582 -343.86582 -0.045597599 -0.075015877 0.024954166 -0.086731085 -343.86582 0 1643617 -343.86582 -343.86582 0.0066402057 0.006679471 0.013389069 -0.00014792256 -343.86582 0 Loop time of 0.230032 on 1 procs for 475 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 = -343.86076297 -343.86581903 -343.86581903 Force two-norm initial, final = 1.41349 5.07638e-05 Force max component initial, final = 1.03884 1.65839e-05 Final line search alpha, max atom move = 1 1.65839e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16619 | 0.16619 | 0.16619 | 0.0 | 72.24 Neigh | 0.027237 | 0.027237 | 0.027237 | 0.0 | 11.84 Comm | 0.010335 | 0.010335 | 0.010335 | 0.0 | 4.49 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.05 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.23 Other | | 0.02562 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643617 -343.77388 -343.77388 455.72013 683.88809 -170.43328 853.70556 -343.77388 0 1643700 -343.78044 -343.78044 -38.33146 -14.799858 -86.124723 -14.0698 -343.78044 0 1643800 -343.78053 -343.78053 -0.16488337 0.0088476113 0.063026647 -0.56652436 -343.78053 0 1643900 -343.78053 -343.78053 -1.976127 -1.3250417 -2.3945827 -2.2087567 -343.78053 0 1644000 -343.78053 -343.78053 0.036863491 0.025506742 0.016316244 0.068767486 -343.78053 0 1644100 -343.78053 -343.78053 0.00062251795 -0.00060142344 0.014493093 -0.012024115 -343.78053 0 1644168 -343.78053 -343.78053 1.022703e-05 -0.0011441451 0.00065602775 0.00051879841 -343.78053 0 Loop time of 0.26755 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 = -343.773880613 -343.780531233 -343.780531233 Force two-norm initial, final = 1.40787 1.78009e-06 Force max component initial, final = 1.05687 1.41619e-06 Final line search alpha, max atom move = 1 1.41619e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19848 | 0.19848 | 0.19848 | 0.0 | 74.18 Neigh | 0.025342 | 0.025342 | 0.025342 | 0.0 | 9.47 Comm | 0.01196 | 0.01196 | 0.01196 | 0.0 | 4.47 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.04 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.19 Other | | 0.03113 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644168 -343.67721 -343.67721 297.78221 210.47137 -129.34622 812.22149 -343.67721 0 1644200 -343.68263 -343.68263 -43.209898 -71.750337 -108.47195 50.592596 -343.68263 0 1644300 -343.68287 -343.68287 -1.8085395 13.561521 -10.243119 -8.744021 -343.68287 0 1644400 -343.68289 -343.68289 -0.14180347 -0.045475115 0.38643877 -0.76637405 -343.68289 0 1644500 -343.68289 -343.68289 0.026353383 0.088288536 -0.20843338 0.19920499 -343.68289 0 1644600 -343.68289 -343.68289 0.001589948 0.0025605556 0.004235297 -0.0020260088 -343.68289 0 1644700 -343.68289 -343.68289 1.7212735e-05 0.00034111786 0.00014147861 -0.00043095827 -343.68289 0 1644726 -343.68289 -343.68289 0.0012272242 0.00067409389 0.0021243352 0.0008832435 -343.68289 0 Loop time of 0.288182 on 1 procs for 558 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.677214894 -343.68288596 -343.68288596 Force two-norm initial, final = 1.09439 3.0724e-06 Force max component initial, final = 1.00589 2.63192e-06 Final line search alpha, max atom move = 1 2.63192e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21217 | 0.21217 | 0.21217 | 0.0 | 73.62 Neigh | 0.028488 | 0.028488 | 0.028488 | 0.0 | 9.89 Comm | 0.012824 | 0.012824 | 0.012824 | 0.0 | 4.45 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.05 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.19 Other | | 0.03402 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644726 -343.56496 -343.56496 53.047074 -422.64945 -102.92415 684.71482 -343.56496 0 1644800 -343.5689 -343.5689 7.9430845 24.996315 -5.1685698 4.0015086 -343.5689 0 1644900 -343.56896 -343.56896 4.7690896 -0.54318351 4.9466264 9.903826 -343.56896 0 1645000 -343.56896 -343.56896 0.49535204 0.8713236 -0.30723091 0.92196343 -343.56896 0 1645100 -343.56896 -343.56896 -0.19092216 0.12438966 -1.1534428 0.45628664 -343.56896 0 1645200 -343.56896 -343.56896 -0.0068274636 0.056055495 -0.11849703 0.041959148 -343.56896 0 1645300 -343.56896 -343.56896 0.00543493 0.012538083 -0.00088495876 0.004651666 -343.56896 0 1645400 -343.56896 -343.56896 0.0056825376 0.0062220466 0.012206053 -0.0013804866 -343.56896 0 1645500 -343.56896 -343.56896 -2.5301611e-06 -5.5261331e-06 -7.140628e-07 -1.3502872e-06 -343.56896 0 1645600 -343.56896 -343.56896 -1.0415523e-08 1.8546944e-07 -3.6187437e-08 -1.8052857e-07 -343.56896 0 1645700 -343.56896 -343.56896 5.9114226e-11 1.3686397e-08 6.6480649e-09 -2.0157119e-08 -343.56896 0 1645745 -343.56896 -343.56896 3.5004905e-09 7.4811752e-09 -5.4132103e-10 3.5616174e-09 -343.56896 0 Loop time of 0.433638 on 1 procs for 1019 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 = -343.564958438 -343.568958946 -343.568958946 Force two-norm initial, final = 1.03605 1.04848e-11 Force max component initial, final = 0.848168 9.27179e-12 Final line search alpha, max atom move = 1 9.27179e-12 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33125 | 0.33125 | 0.33125 | 0.0 | 76.39 Neigh | 0.031472 | 0.031472 | 0.031472 | 0.0 | 7.26 Comm | 0.0182 | 0.0182 | 0.0182 | 0.0 | 4.20 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.07 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.19 Other | | 0.05161 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 123 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 : 1645745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645745 -343.43498 -343.43498 -97.195661 -813.9862 -108.18187 630.58109 -343.43498 0 1645800 -343.43841 -343.43841 9.6628806 8.6457903 8.0953138 12.247538 -343.43841 0 1645900 -343.43853 -343.43853 1.4462505 2.0748677 0.97541733 1.2884666 -343.43853 0 1646000 -343.43853 -343.43853 -0.15493055 -0.31560439 -0.16512261 0.015935346 -343.43853 0 1646100 -343.43853 -343.43853 0.0051115996 0.0041014638 0.0057854654 0.0054478695 -343.43853 0 1646200 -343.43853 -343.43853 -3.4290664e-05 -6.769044e-05 -9.7595614e-05 6.2414062e-05 -343.43853 0 1646300 -343.43853 -343.43853 5.3374777e-09 -3.1809609e-08 2.398561e-10 4.7582186e-08 -343.43853 0 1646400 -343.43853 -343.43853 -2.5597826e-09 -8.7987087e-09 6.8826072e-09 -5.7632464e-09 -343.43853 0 1646470 -343.43853 -343.43853 -4.6859795e-09 -7.4006663e-09 -2.2370858e-09 -4.4201866e-09 -343.43853 0 Loop time of 0.316784 on 1 procs for 725 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.434981635 -343.438532569 -343.438532569 Force two-norm initial, final = 1.30192 1.12665e-11 Force max component initial, final = 1.00831 9.17387e-12 Final line search alpha, max atom move = 1 9.17387e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23929 | 0.23929 | 0.23929 | 0.0 | 75.54 Neigh | 0.025543 | 0.025543 | 0.025543 | 0.0 | 8.06 Comm | 0.01388 | 0.01388 | 0.01388 | 0.0 | 4.38 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.04 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.18 Other | | 0.03738 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 109 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 : 1646470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646470 -343.30111 -343.30111 -67.05688 -795.03051 -107.66177 701.52163 -343.30111 0 1646500 -343.30487 -343.30487 -30.180535 -46.666104 -89.510984 45.635484 -343.30487 0 1646600 -343.30513 -343.30513 -27.414073 -28.000806 -7.1090797 -47.132334 -343.30513 0 1646700 -343.30517 -343.30517 2.2379738 0.83973686 -0.48307361 6.3572582 -343.30517 0 1646800 -343.30517 -343.30517 -0.059500773 -0.054119858 -0.082301369 -0.042081091 -343.30517 0 1646900 -343.30517 -343.30517 0.0077747243 0.043342942 -0.023076216 0.0030574469 -343.30517 0 1647000 -343.30517 -343.30517 0.00017265143 0.00048643332 0.00020616621 -0.00017464525 -343.30517 0 1647070 -343.30517 -343.30517 5.708633e-06 6.2109357e-06 5.3153813e-06 5.599582e-06 -343.30517 0 Loop time of 0.266219 on 1 procs for 600 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 = -343.301113511 -343.305169621 -343.305169621 Force two-norm initial, final = 1.34179 1.96965e-08 Force max component initial, final = 0.984729 7.69836e-09 Final line search alpha, max atom move = 1 7.69836e-09 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19611 | 0.19611 | 0.19611 | 0.0 | 73.66 Neigh | 0.028437 | 0.028437 | 0.028437 | 0.0 | 10.68 Comm | 0.011363 | 0.011363 | 0.011363 | 0.0 | 4.27 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.04 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.18 Other | | 0.02972 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1647070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647070 -343.17805 -343.17805 30.720931 -603.11769 -83.068009 778.34849 -343.17805 0 1647100 -343.18221 -343.18221 -284.39162 -296.42532 -308.7834 -247.96614 -343.18221 0 1647200 -343.18255 -343.18255 -1.633421 -2.0257888 -1.7689333 -1.1055409 -343.18255 0 1647300 -343.18256 -343.18256 -0.23725957 -0.12813167 0.15155307 -0.7352001 -343.18256 0 1647400 -343.18256 -343.18256 0.4196445 0.92702099 -0.23056131 0.56247381 -343.18256 0 1647500 -343.18256 -343.18256 0.01370372 0.046068055 0.016388074 -0.02134497 -343.18256 0 1647600 -343.18256 -343.18256 0.0039074729 0.0023424053 0.0075674486 0.0018125646 -343.18256 0 1647700 -343.18256 -343.18256 0.0026568745 0.0014490245 0.0029336231 0.0035879759 -343.18256 0 1647800 -343.18256 -343.18256 0.0015566427 0.0019518791 0.0012482318 0.0014698173 -343.18256 0 1647900 -343.18256 -343.18256 -5.2692624e-07 6.5703045e-07 -1.8126854e-06 -4.2512379e-07 -343.18256 0 1647955 -343.18256 -343.18256 2.0182206e-08 4.4307882e-08 1.1763377e-08 4.4753595e-09 -343.18256 0 Loop time of 0.409522 on 1 procs for 885 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 = -343.178045728 -343.182556069 -343.182556069 Force two-norm initial, final = 1.25132 5.92372e-11 Force max component initial, final = 0.964026 5.49123e-11 Final line search alpha, max atom move = 1 5.49123e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31606 | 0.31606 | 0.31606 | 0.0 | 77.18 Neigh | 0.027703 | 0.027703 | 0.027703 | 0.0 | 6.76 Comm | 0.016757 | 0.016757 | 0.016757 | 0.0 | 4.09 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.05 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.19 Other | | 0.04805 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1647955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647955 -343.07281 -343.07281 114.51407 -407.51926 -52.081853 803.14333 -343.07281 0 1648000 -343.07704 -343.07704 -94.961803 -121.36956 -82.655268 -80.860581 -343.07704 0 1648100 -343.07729 -343.07729 -23.16048 -20.074968 -13.745616 -35.660857 -343.07729 0 1648200 -343.07731 -343.07731 -0.40034902 -0.38156193 -0.53460195 -0.28488318 -343.07731 0 1648300 -343.07731 -343.07731 0.14410483 0.24615096 0.38999989 -0.20383637 -343.07731 0 1648400 -343.07731 -343.07731 0.00088575622 -0.0030124785 0.00084094195 0.0048288052 -343.07731 0 1648500 -343.07731 -343.07731 2.9887493e-05 7.3907345e-06 0.00015669089 -7.4419151e-05 -343.07731 0 1648600 -343.07731 -343.07731 3.7891218e-07 1.1802949e-06 -1.1772216e-06 1.1336633e-06 -343.07731 0 1648700 -343.07731 -343.07731 -1.2720714e-08 -5.7706325e-08 1.5594428e-08 3.9497563e-09 -343.07731 0 1648800 -343.07731 -343.07731 -1.060513e-09 1.2438908e-09 1.0735828e-09 -5.4990127e-09 -343.07731 0 1648870 -343.07731 -343.07731 8.0709708e-10 1.0238518e-09 2.0146395e-09 -6.1720002e-10 -343.07731 0 Loop time of 0.423148 on 1 procs for 915 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.072808548 -343.077306134 -343.077306134 Force two-norm initial, final = 1.14826 3.53782e-12 Force max component initial, final = 0.994804 2.49555e-12 Final line search alpha, max atom move = 1 2.49555e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32026 | 0.32026 | 0.32026 | 0.0 | 75.68 Neigh | 0.036952 | 0.036952 | 0.036952 | 0.0 | 8.73 Comm | 0.017737 | 0.017737 | 0.017737 | 0.0 | 4.19 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.04 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.17 Other | | 0.0473 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 156 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 : 1648870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648870 -342.98766 -342.98766 155.96045 -273.22064 -25.743833 766.84581 -342.98766 0 1648900 -342.99133 -342.99133 -36.476106 -54.828867 -101.85718 47.257726 -342.99133 0 1649000 -342.99165 -342.99165 -1.3896796 -1.6612776 -2.9117631 0.40400195 -342.99165 0 1649100 -342.99165 -342.99165 -0.11883794 0.31109452 -0.70782698 0.040218635 -342.99165 0 1649200 -342.99165 -342.99165 0.13138307 0.018950662 0.11856641 0.25663213 -342.99165 0 1649300 -342.99165 -342.99165 0.0073562204 0.0019545569 0.0098621612 0.010251943 -342.99165 0 1649400 -342.99165 -342.99165 0.00060624962 0.00058532564 0.00094989906 0.00028352415 -342.99165 0 1649500 -342.99165 -342.99165 6.7789731e-06 2.6659709e-05 1.3074622e-05 -1.9397411e-05 -342.99165 0 1649600 -342.99165 -342.99165 8.3222645e-08 4.3581989e-08 1.3659974e-07 6.9486206e-08 -342.99165 0 1649700 -342.99165 -342.99165 -8.9388187e-09 -1.5430088e-08 -2.2719242e-08 1.1332873e-08 -342.99165 0 1649712 -342.99165 -342.99165 1.5002589e-09 4.24703e-09 2.8768164e-09 -2.6230697e-09 -342.99165 0 Loop time of 0.393412 on 1 procs for 842 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 = -342.987656713 -342.991653873 -342.991653873 Force two-norm initial, final = 1.03955 8.73494e-12 Force max component initial, final = 0.94999 5.26369e-12 Final line search alpha, max atom move = 1 5.26369e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29867 | 0.29867 | 0.29867 | 0.0 | 75.92 Neigh | 0.033355 | 0.033355 | 0.033355 | 0.0 | 8.48 Comm | 0.016092 | 0.016092 | 0.016092 | 0.0 | 4.09 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.04 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.17 Other | | 0.04444 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 136 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649712 -342.92276 -342.92276 175.26259 -157.67102 -6.2628477 689.72164 -342.92276 0 1649800 -342.92589 -342.92589 -26.377738 -59.508454 -16.384499 -3.2402615 -342.92589 0 1649900 -342.92596 -342.92596 -0.35156389 -0.35235443 -0.5278955 -0.17444175 -342.92596 0 1650000 -342.92596 -342.92596 -0.37377016 0.48944792 -1.911962 0.30120358 -342.92596 0 1650100 -342.92596 -342.92596 9.3374659e-05 -0.0026955577 0.0019775713 0.00099811038 -342.92596 0 1650200 -342.92596 -342.92596 2.2058668e-05 1.2357507e-05 1.8533954e-05 3.5284544e-05 -342.92596 0 1650300 -342.92596 -342.92596 4.3543008e-07 3.5583005e-07 3.6291211e-07 5.8754808e-07 -342.92596 0 1650400 -342.92596 -342.92596 -3.672139e-09 1.6563019e-07 -4.0930521e-08 -1.3571609e-07 -342.92596 0 1650500 -342.92596 -342.92596 -2.5410582e-09 -4.7564984e-09 1.5371615e-09 -4.4038377e-09 -342.92596 0 1650595 -342.92596 -342.92596 -9.6140097e-09 -9.6241747e-09 -5.8288952e-09 -1.3388959e-08 -342.92596 0 Loop time of 0.409177 on 1 procs for 883 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.922757978 -342.925957507 -342.925957507 Force two-norm initial, final = 0.904807 2.17389e-11 Force max component initial, final = 0.854614 1.65881e-11 Final line search alpha, max atom move = 1 1.65881e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31804 | 0.31804 | 0.31804 | 0.0 | 77.73 Neigh | 0.025756 | 0.025756 | 0.025756 | 0.0 | 6.29 Comm | 0.016687 | 0.016687 | 0.016687 | 0.0 | 4.08 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.04 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.19 Other | | 0.04775 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1650595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650595 -342.87675 -342.87675 159.29237 -82.964685 2.6010191 558.24077 -342.87675 0 1650600 -342.87739 -342.87739 148.9222 -80.689457 -273.89838 801.35443 -342.87739 0 1650700 -342.87883 -342.87883 -20.722436 -63.005081 19.544726 -18.706954 -342.87883 0 1650800 -342.87886 -342.87886 -0.15066591 0.22796228 -0.95398623 0.27402621 -342.87886 0 1650900 -342.87886 -342.87886 0.1396764 0.093565955 0.20170863 0.12375461 -342.87886 0 1651000 -342.87886 -342.87886 0.14247566 -0.018051621 0.19452827 0.25095033 -342.87886 0 1651100 -342.87886 -342.87886 0.017836527 0.029480225 0.0045635558 0.019465801 -342.87886 0 1651200 -342.87886 -342.87886 0.00046387864 8.6213976e-05 0.00044284194 0.00086258002 -342.87886 0 1651222 -342.87886 -342.87886 0.0019474645 0.001335362 -0.00091576686 0.0054227983 -342.87886 0 Loop time of 0.311638 on 1 procs for 627 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.876750403 -342.87885673 -342.87885673 Force two-norm initial, final = 0.722607 7.08818e-06 Force max component initial, final = 0.691845 6.72026e-06 Final line search alpha, max atom move = 1 6.72026e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23725 | 0.23725 | 0.23725 | 0.0 | 76.13 Neigh | 0.024478 | 0.024478 | 0.024478 | 0.0 | 7.85 Comm | 0.012779 | 0.012779 | 0.012779 | 0.0 | 4.10 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.06 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.18 Other | | 0.03638 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651222 -342.84693 -342.84693 117.35283 -44.74741 4.0970451 392.70885 -342.84693 0 1651300 -342.84797 -342.84797 -26.201753 -20.049102 -21.380875 -37.175283 -342.84797 0 1651400 -342.84798 -342.84798 0.76949258 1.4853078 2.3407029 -1.5175329 -342.84798 0 1651500 -342.84799 -342.84799 0.48801597 0.58776505 0.5663582 0.30992465 -342.84799 0 1651600 -342.84799 -342.84799 -0.012631735 0.072457111 -0.064127668 -0.046224648 -342.84799 0 1651700 -342.84799 -342.84799 0.0016144467 -0.026769275 -0.021539024 0.05315164 -342.84799 0 1651800 -342.84799 -342.84799 -0.00031276913 0.012157685 -0.00085667889 -0.012239314 -342.84799 0 1651900 -342.84799 -342.84799 0.0051439218 0.006625803 0.0044790324 0.0043269299 -342.84799 0 1652000 -342.84799 -342.84799 8.7399137e-05 9.2886267e-05 8.2775926e-05 8.6535218e-05 -342.84799 0 1652100 -342.84799 -342.84799 -8.3501634e-10 -4.8757675e-09 1.2270532e-09 1.1436653e-09 -342.84799 0 1652200 -342.84799 -342.84799 -1.9599508e-08 -8.0855317e-09 -3.167334e-08 -1.9039653e-08 -342.84799 0 1652273 -342.84799 -342.84799 -6.5410889e-09 -1.0301645e-08 -8.8095685e-10 -8.4406651e-09 -342.84799 0 Loop time of 0.459676 on 1 procs for 1051 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 = -342.846925544 -342.847991018 -342.847991018 Force two-norm initial, final = 0.506532 1.67828e-11 Force max component initial, final = 0.486786 1.27718e-11 Final line search alpha, max atom move = 1 1.27718e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36195 | 0.36195 | 0.36195 | 0.0 | 78.74 Neigh | 0.021473 | 0.021473 | 0.021473 | 0.0 | 4.67 Comm | 0.019049 | 0.019049 | 0.019049 | 0.0 | 4.14 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.04 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.22 Other | | 0.05602 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1652273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652273 -342.83096 -342.83096 71.08548 -17.861393 4.3704255 226.74741 -342.83096 0 1652300 -342.83131 -342.83131 -4.3715773 -5.681298 2.3875845 -9.8210184 -342.83131 0 1652400 -342.83134 -342.83134 -13.302907 -20.14513 -5.0931281 -14.670464 -342.83134 0 1652500 -342.83135 -342.83135 -0.16987781 0.14331164 -0.13548101 -0.51746407 -342.83135 0 1652600 -342.83135 -342.83135 -0.16601702 0.097736068 -0.38110357 -0.21468356 -342.83135 0 1652700 -342.83135 -342.83135 -0.0028153956 -0.0045433835 0.010251056 -0.014153859 -342.83135 0 1652800 -342.83135 -342.83135 -0.0048978619 -0.021918578 -0.0077143689 0.014939361 -342.83135 0 1652900 -342.83135 -342.83135 -0.0013977522 -0.0035686378 -0.0012288704 0.00060425157 -342.83135 0 1653000 -342.83135 -342.83135 -3.094168e-06 -8.2283905e-06 -4.3875107e-06 3.3333972e-06 -342.83135 0 1653100 -342.83135 -342.83135 2.9557002e-08 4.3322418e-08 2.689762e-07 -2.2362762e-07 -342.83135 0 1653200 -342.83135 -342.83135 2.5860181e-08 3.3019314e-08 6.0314622e-09 3.8529766e-08 -342.83135 0 1653219 -342.83135 -342.83135 -4.4307554e-09 -4.5637523e-09 -2.2704745e-09 -6.4580395e-09 -342.83135 0 Loop time of 0.388703 on 1 procs for 946 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.830959842 -342.831348856 -342.831348856 Force two-norm initial, final = 0.292444 1.15056e-11 Force max component initial, final = 0.281105 8.0061e-12 Final line search alpha, max atom move = 1 8.0061e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30804 | 0.30804 | 0.30804 | 0.0 | 79.25 Neigh | 0.016402 | 0.016402 | 0.016402 | 0.0 | 4.22 Comm | 0.015549 | 0.015549 | 0.015549 | 0.0 | 4.00 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.06 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.19 Other | | 0.04774 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1653219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653219 -342.82721 -342.82721 18.445232 -3.5220417 1.3252643 57.532473 -342.82721 0 1653300 -342.82729 -342.82729 -7.206506 -13.225372 -1.2023123 -7.1918339 -342.82729 0 1653400 -342.82729 -342.82729 0.43215775 -0.014767182 0.65219505 0.65904538 -342.82729 0 1653500 -342.82729 -342.82729 -0.15960338 -0.10964107 -0.085622076 -0.28354699 -342.82729 0 1653600 -342.82729 -342.82729 -0.034449588 -0.035880268 -0.028882806 -0.038585691 -342.82729 0 1653700 -342.82729 -342.82729 7.5375488e-05 0.00081022613 -0.0012040952 0.00061999552 -342.82729 0 1653746 -342.82729 -342.82729 7.5878324e-05 2.9211504e-05 3.5142973e-05 0.00016328049 -342.82729 0 Loop time of 0.224975 on 1 procs for 527 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.827207121 -342.827289213 -342.827289213 Force two-norm initial, final = 0.0797747 3.48033e-07 Force max component initial, final = 0.0713304 2.02439e-07 Final line search alpha, max atom move = 1 2.02439e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17777 | 0.17777 | 0.17777 | 0.0 | 79.02 Neigh | 0.010145 | 0.010145 | 0.010145 | 0.0 | 4.51 Comm | 0.0090625 | 0.0090625 | 0.0090625 | 0.0 | 4.03 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.05 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.18 Other | | 0.02747 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1653746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653746 -342.83516 -342.83516 -34.67993 7.4286135 -2.2002197 -109.26818 -342.83516 0 1653800 -342.83529 -342.83529 -13.162322 -13.54803 -26.988428 1.0494928 -342.83529 0 1653900 -342.8353 -342.8353 -0.70518863 -2.4481009 -0.22340914 0.55594412 -342.8353 0 1654000 -342.8353 -342.8353 0.25181206 1.9607948 0.19739342 -1.402752 -342.8353 0 1654100 -342.8353 -342.8353 -0.32397621 0.38981825 -0.54050747 -0.82123942 -342.8353 0 1654200 -342.8353 -342.8353 -0.00047162716 -0.0011994691 -0.004793346 0.0045779335 -342.8353 0 1654300 -342.8353 -342.8353 7.2013479e-05 4.9247877e-05 0.00010000384 6.6788726e-05 -342.8353 0 1654400 -342.8353 -342.8353 3.0225035e-09 -9.4498615e-07 5.6947716e-07 3.8457651e-07 -342.8353 0 1654445 -342.8353 -342.8353 -2.7803371e-08 -3.2131974e-08 -2.9330218e-09 -4.8345116e-08 -342.8353 0 Loop time of 0.298325 on 1 procs for 699 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 = -342.835160368 -342.835296707 -342.835296707 Force two-norm initial, final = 0.142967 7.37268e-11 Force max component initial, final = 0.135477 5.99412e-11 Final line search alpha, max atom move = 1 5.99412e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23846 | 0.23846 | 0.23846 | 0.0 | 79.93 Neigh | 0.010082 | 0.010082 | 0.010082 | 0.0 | 3.38 Comm | 0.012127 | 0.012127 | 0.012127 | 0.0 | 4.06 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.05 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.19 Other | | 0.03693 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1654445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654445 -342.8558 -342.8558 -81.434464 26.407193 -3.0561694 -267.65442 -342.8558 0 1654500 -342.85632 -342.85632 4.2300566 4.0819654 7.4516051 1.1565994 -342.85632 0 1654600 -342.85634 -342.85634 -0.88621757 -0.70811093 0.50116298 -2.4517048 -342.85634 0 1654700 -342.85635 -342.85635 -0.59625169 -2.0655722 -0.35419223 0.6310094 -342.85635 0 1654800 -342.85635 -342.85635 -0.08236668 -0.19065192 -0.0081370742 -0.048311046 -342.85635 0 1654900 -342.85635 -342.85635 0.1723035 -0.12917909 0.3550272 0.29106238 -342.85635 0 1655000 -342.85635 -342.85635 0.079045483 -0.023958159 0.045178609 0.215916 -342.85635 0 1655100 -342.85635 -342.85635 0.057803577 -0.048825402 0.17208183 0.050154301 -342.85635 0 1655200 -342.85635 -342.85635 0.014596688 0.0078474801 0.010643003 0.02529958 -342.85635 0 1655233 -342.85635 -342.85635 0.0043324949 0.0058542683 0.003278479 0.0038647375 -342.85635 0 Loop time of 0.377414 on 1 procs for 788 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 = -342.855800029 -342.856345581 -342.856345581 Force two-norm initial, final = 0.345029 1.11543e-05 Force max component initial, final = 0.331839 7.25722e-06 Final line search alpha, max atom move = 1 7.25722e-06 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29622 | 0.29622 | 0.29622 | 0.0 | 78.49 Neigh | 0.018474 | 0.018474 | 0.018474 | 0.0 | 4.89 Comm | 0.01548 | 0.01548 | 0.01548 | 0.0 | 4.10 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.06 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.19 Other | | 0.0463 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1655233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655233 -342.89093 -342.89093 -122.17922 54.748763 -1.7222549 -419.56417 -342.89093 0 1655300 -342.89221 -342.89221 -27.042622 -25.342986 -26.766681 -29.018201 -342.89221 0 1655400 -342.89223 -342.89223 0.24409378 -1.30606 0.95353069 1.0848107 -342.89223 0 1655500 -342.89223 -342.89223 0.93562604 0.56810715 1.9867272 0.25204373 -342.89223 0 1655600 -342.89224 -342.89224 0.099842229 0.09661032 0.10674785 0.096168514 -342.89224 0 1655700 -342.89224 -342.89224 0.002986599 0.003426209 0.0025539299 0.002979658 -342.89224 0 1655714 -342.89224 -342.89224 0.00038716131 0.00033175513 0.0016566945 -0.00082696566 -342.89224 0 Loop time of 0.218861 on 1 procs for 481 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 = -342.89093375 -342.892235288 -342.892235288 Force two-norm initial, final = 0.541746 3.47045e-06 Force max component initial, final = 0.520126 2.05349e-06 Final line search alpha, max atom move = 1 2.05349e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.165 | 0.165 | 0.165 | 0.0 | 75.39 Neigh | 0.020018 | 0.020018 | 0.020018 | 0.0 | 9.15 Comm | 0.0091915 | 0.0091915 | 0.0091915 | 0.0 | 4.20 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.05 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.16 Other | | 0.02419 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1655714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655714 -342.9428 -342.9428 -150.97152 102.72839 2.353076 -557.99604 -342.9428 0 1655800 -342.94509 -342.94509 -24.350337 13.715747 -36.427656 -50.339102 -342.94509 0 1655900 -342.94513 -342.94513 0.62912068 0.56729232 -2.777264 4.0973338 -342.94513 0 1656000 -342.94513 -342.94513 -0.64530851 0.033182659 -1.1977112 -0.77139696 -342.94513 0 1656100 -342.94513 -342.94513 -0.0026728629 -0.003674762 -0.01505722 0.010713393 -342.94513 0 1656200 -342.94513 -342.94513 -0.0031037096 -0.017799101 -0.006672163 0.015160135 -342.94513 0 1656300 -342.94513 -342.94513 -2.3456055e-05 -0.00026892284 0.00016116993 3.7384744e-05 -342.94513 0 1656310 -342.94513 -342.94513 -7.5501752e-05 7.5144373e-05 -0.0014858463 0.0011841967 -342.94513 0 Loop time of 0.297821 on 1 procs for 596 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 = -342.942799432 -342.945130204 -342.945130204 Force two-norm initial, final = 0.725712 2.4081e-06 Force max component initial, final = 0.691631 1.84138e-06 Final line search alpha, max atom move = 1 1.84138e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22931 | 0.22931 | 0.22931 | 0.0 | 76.99 Neigh | 0.021911 | 0.021911 | 0.021911 | 0.0 | 7.36 Comm | 0.012271 | 0.012271 | 0.012271 | 0.0 | 4.12 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.18 Other | | 0.03368 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1656310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656310 -343.01397 -343.01397 -149.41803 191.30079 14.844815 -654.3997 -343.01397 0 1656400 -343.01718 -343.01718 -17.171639 -24.895659 -3.1189198 -23.500339 -343.01718 0 1656500 -343.01723 -343.01723 -0.74496585 0.91997114 -2.4184981 -0.73637056 -343.01723 0 1656600 -343.01723 -343.01723 -0.088337833 -0.10011913 0.0807194 -0.24561376 -343.01723 0 1656700 -343.01723 -343.01723 0.042729545 0.025872214 0.047308152 0.055008269 -343.01723 0 1656800 -343.01723 -343.01723 0.025721285 0.06278105 0.0067984355 0.0075843685 -343.01723 0 1656900 -343.01723 -343.01723 0.010865578 0.0047149214 0.039414296 -0.011532485 -343.01723 0 1657000 -343.01723 -343.01723 0.0032389685 0.0076886608 -0.0046776105 0.0067058552 -343.01723 0 1657100 -343.01723 -343.01723 4.0940215e-07 1.1976157e-06 1.2162289e-07 -9.1032151e-08 -343.01723 0 1657148 -343.01723 -343.01723 4.1381003e-07 -3.5622081e-07 9.4668042e-07 6.5097048e-07 -343.01723 0 Loop time of 0.375005 on 1 procs for 838 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.013974443 -343.017229748 -343.017229748 Force two-norm initial, final = 0.870835 2.12612e-09 Force max component initial, final = 0.810962 1.17298e-09 Final line search alpha, max atom move = 1 1.17298e-09 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28695 | 0.28695 | 0.28695 | 0.0 | 76.52 Neigh | 0.027682 | 0.027682 | 0.027682 | 0.0 | 7.38 Comm | 0.015978 | 0.015978 | 0.015978 | 0.0 | 4.26 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.03 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.19 Other | | 0.04355 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657148 -343.10552 -343.10552 -117.64434 313.40072 36.621993 -702.95573 -343.10552 0 1657200 -343.10915 -343.10915 -61.467231 -82.019285 -95.412983 -6.9694253 -343.10915 0 1657300 -343.10938 -343.10938 -1.3189007 -2.2280197 -0.5960894 -1.1325931 -343.10938 0 1657400 -343.10939 -343.10939 -1.3521907 -3.5160763 -0.52219527 -0.018300564 -343.10939 0 1657500 -343.10939 -343.10939 0.20623762 -0.078975045 0.20252482 0.49516307 -343.10939 0 1657600 -343.10939 -343.10939 -0.063138496 0.033518513 -0.14709677 -0.075837232 -343.10939 0 1657700 -343.10939 -343.10939 -0.032902501 -0.0056510157 -0.047731022 -0.045325466 -343.10939 0 1657800 -343.10939 -343.10939 -0.0044443632 0.0012250052 -0.0052532281 -0.0093048667 -343.10939 0 1657900 -343.10939 -343.10939 -5.3922364e-05 -0.00054442787 -0.00066943013 0.0010520909 -343.10939 0 1657933 -343.10939 -343.10939 9.5734155e-06 1.1163143e-05 1.1480879e-05 6.0762246e-06 -343.10939 0 Loop time of 0.362706 on 1 procs for 785 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 = -343.105524602 -343.109386746 -343.109386746 Force two-norm initial, final = 0.98132 2.66604e-08 Force max component initial, final = 0.870952 1.42232e-08 Final line search alpha, max atom move = 1 1.42232e-08 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27473 | 0.27473 | 0.27473 | 0.0 | 75.75 Neigh | 0.030649 | 0.030649 | 0.030649 | 0.0 | 8.45 Comm | 0.014898 | 0.014898 | 0.014898 | 0.0 | 4.11 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.04 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.18 Other | | 0.04162 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657933 -343.21652 -343.21652 -65.331039 455.64059 63.746741 -715.38045 -343.21652 0 1658000 -343.22058 -343.22058 -43.703506 -19.787371 -93.294767 -18.02838 -343.22058 0 1658100 -343.22071 -343.22071 2.0869465 3.0372798 -1.4522445 4.6758042 -343.22071 0 1658200 -343.22072 -343.22072 0.81001843 1.7814097 -0.36157174 1.0102174 -343.22072 0 1658300 -343.22072 -343.22072 -0.23512139 0.046187414 0.14676229 -0.89831388 -343.22072 0 1658400 -343.22072 -343.22072 -0.052574348 -0.14980854 0.043049186 -0.050963687 -343.22072 0 1658500 -343.22072 -343.22072 -0.013134872 -0.048473322 -0.0112627 0.020331406 -343.22072 0 1658600 -343.22072 -343.22072 -0.0029292666 -0.020576088 0.0074350704 0.0043532182 -343.22072 0 1658700 -343.22072 -343.22072 -0.002619952 0.0082209636 -0.021076543 0.004995723 -343.22072 0 1658800 -343.22072 -343.22072 -0.00012005777 -0.00027656521 0.0017810783 -0.0018646864 -343.22072 0 1658900 -343.22072 -343.22072 -3.1566956e-05 -3.015519e-05 -8.2494568e-05 1.7948891e-05 -343.22072 0 1658996 -343.22072 -343.22072 3.3951924e-08 4.7432982e-07 -3.6823828e-07 -4.2357699e-09 -343.22072 0 Loop time of 0.537099 on 1 procs for 1063 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.216524285 -343.220721496 -343.220721496 Force two-norm initial, final = 1.07913 1.03745e-08 Force max component initial, final = 0.886184 2.32451e-09 Final line search alpha, max atom move = 1 2.32451e-09 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41321 | 0.41321 | 0.41321 | 0.0 | 76.93 Neigh | 0.031498 | 0.031498 | 0.031498 | 0.0 | 5.86 Comm | 0.020869 | 0.020869 | 0.020869 | 0.0 | 3.89 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.04 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.19 Other | | 0.07028 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 123 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658996 -343.34395 -343.34395 20.133507 651.29948 91.605468 -682.50442 -343.34395 0 1659000 -343.34548 -343.34548 -1076.7668 -1261.573 -1221.1289 -747.59839 -343.34548 0 1659100 -343.34797 -343.34797 5.7087585 15.403912 -1.6978566 3.42022 -343.34797 0 1659200 -343.34803 -343.34803 3.8017209 -0.20029352 7.759926 3.8455303 -343.34803 0 1659300 -343.34803 -343.34803 -0.47721162 -0.43956265 -1.031218 0.039145791 -343.34803 0 1659400 -343.34803 -343.34803 -0.048788623 -0.056606542 -0.068963659 -0.020795667 -343.34803 0 1659500 -343.34803 -343.34803 -0.049341329 -0.010171425 -0.099714774 -0.038137788 -343.34803 0 1659600 -343.34803 -343.34803 -0.0066724639 -0.0027863367 -0.012814282 -0.0044167734 -343.34803 0 1659700 -343.34803 -343.34803 1.9563276e-06 0.0039059457 -0.001337747 -0.0025623297 -343.34803 0 1659800 -343.34803 -343.34803 7.3582735e-07 8.1138324e-07 6.3489558e-07 7.6120322e-07 -343.34803 0 1659900 -343.34803 -343.34803 -4.4259219e-10 3.4357908e-09 -5.3603047e-09 5.9673728e-10 -343.34803 0 1659925 -343.34803 -343.34803 -1.7606125e-09 -5.4365319e-09 -1.1037348e-09 1.2584291e-09 -343.34803 0 Loop time of 0.402424 on 1 procs for 929 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 = -343.343946716 -343.348031718 -343.348031718 Force two-norm initial, final = 1.1953 7.26608e-12 Force max component initial, final = 0.845346 6.72915e-12 Final line search alpha, max atom move = 1 6.72915e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30162 | 0.30162 | 0.30162 | 0.0 | 74.95 Neigh | 0.033487 | 0.033487 | 0.033487 | 0.0 | 8.32 Comm | 0.017603 | 0.017603 | 0.017603 | 0.0 | 4.37 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.04 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.18 Other | | 0.04881 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 138 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659925 -343.47889 -343.47889 81.375033 782.59294 99.121632 -637.58948 -343.47889 0 1660000 -343.48261 -343.48261 -2.8269494 -4.6968153 -1.2216113 -2.5624216 -343.48261 0 1660100 -343.4827 -343.4827 -2.9455315 -2.1218541 -0.58964934 -6.1250912 -343.4827 0 1660200 -343.4827 -343.4827 -1.7245074 -3.0361837 -1.5534755 -0.58386292 -343.4827 0 1660300 -343.4827 -343.4827 -0.019087924 -0.024540847 -0.0014174858 -0.031305439 -343.4827 0 1660400 -343.4827 -343.4827 0.00033126833 0.00025568999 0.00040571432 0.00033240068 -343.4827 0 1660500 -343.4827 -343.4827 2.0242567e-05 2.6406755e-05 1.1108551e-05 2.3212396e-05 -343.4827 0 1660600 -343.4827 -343.4827 7.6426062e-09 -2.2340878e-08 7.6310564e-08 -3.1041868e-08 -343.4827 0 1660700 -343.4827 -343.4827 3.5936203e-08 3.4465966e-08 3.6153249e-08 3.7189394e-08 -343.4827 0 1660800 -343.4827 -343.4827 1.8363243e-09 3.5398742e-09 7.0177694e-10 1.2673216e-09 -343.4827 0 1660821 -343.4827 -343.4827 -2.050988e-09 -3.6533674e-09 5.7287227e-11 -2.5568837e-09 -343.4827 0 Loop time of 0.375999 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.47889473 -343.482699698 -343.482699698 Force two-norm initial, final = 1.274 5.73332e-12 Force max component initial, final = 0.969281 4.52148e-12 Final line search alpha, max atom move = 1 4.52148e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29161 | 0.29161 | 0.29161 | 0.0 | 77.56 Neigh | 0.021982 | 0.021982 | 0.021982 | 0.0 | 5.85 Comm | 0.016052 | 0.016052 | 0.016052 | 0.0 | 4.27 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.06 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.19 Other | | 0.04539 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660821 -343.60597 -343.60597 49.367981 689.06101 85.852104 -626.80917 -343.60597 0 1660900 -343.60966 -343.60966 -2.0418887 -4.436088 1.7965536 -3.4861317 -343.60966 0 1661000 -343.60974 -343.60974 1.4615757 1.2568722 2.8671857 0.26066917 -343.60974 0 1661100 -343.60974 -343.60974 0.056664662 -0.026736824 -0.039984415 0.23671522 -343.60974 0 1661200 -343.60974 -343.60974 -0.0034536628 -0.0061880966 0.05109361 -0.055266502 -343.60974 0 1661300 -343.60974 -343.60974 0.0021545451 0.0029862762 0.0012183648 0.0022589943 -343.60974 0 1661400 -343.60974 -343.60974 -6.7211799e-05 -0.00012088417 -5.1815504e-05 -2.8935719e-05 -343.60974 0 1661500 -343.60974 -343.60974 -4.110525e-08 6.6808625e-07 4.0724234e-07 -1.1986443e-06 -343.60974 0 1661563 -343.60974 -343.60974 -5.8430993e-07 -3.4462134e-07 -7.4517103e-07 -6.6313741e-07 -343.60974 0 Loop time of 0.325912 on 1 procs for 742 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 = -343.605973631 -343.609737406 -343.609737406 Force two-norm initial, final = 1.1777 1.313e-09 Force max component initial, final = 0.853485 9.23201e-10 Final line search alpha, max atom move = 1 9.23201e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24742 | 0.24742 | 0.24742 | 0.0 | 75.92 Neigh | 0.025136 | 0.025136 | 0.025136 | 0.0 | 7.71 Comm | 0.013759 | 0.013759 | 0.013759 | 0.0 | 4.22 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.04 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.18 Other | | 0.03889 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1661563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661563 -343.71536 -343.71536 -122.16271 242.89629 92.587697 -701.97212 -343.71536 0 1661600 -343.71988 -343.71988 -4.4227996 10.474421 -5.6829729 -18.059847 -343.71988 0 1661700 -343.72016 -343.72016 -1.0062717 -1.957354 -1.8983392 0.83687817 -343.72016 0 1661800 -343.72017 -343.72017 0.62161684 0.44620686 0.75084262 0.66780104 -343.72017 0 1661900 -343.72017 -343.72017 0.20578058 0.30030277 0.11574541 0.20129357 -343.72017 0 1662000 -343.72017 -343.72017 0.015596402 0.048164953 -0.14458866 0.14321292 -343.72017 0 1662100 -343.72017 -343.72017 0.0030968565 0.0037408851 0.00014273149 0.005406953 -343.72017 0 1662200 -343.72017 -343.72017 7.1107887e-07 6.7163984e-06 -1.952333e-06 -2.6308288e-06 -343.72017 0 1662300 -343.72017 -343.72017 1.7099795e-07 -6.7668067e-07 7.1139673e-07 4.7827778e-07 -343.72017 0 1662371 -343.72017 -343.72017 -3.5619903e-09 -6.9089684e-09 -4.4932391e-09 7.1623666e-10 -343.72017 0 Loop time of 0.35661 on 1 procs for 808 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.715363251 -343.720173876 -343.720173876 Force two-norm initial, final = 0.958266 1.55126e-11 Force max component initial, final = 0.869519 8.55383e-12 Final line search alpha, max atom move = 1 8.55383e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26659 | 0.26659 | 0.26659 | 0.0 | 74.76 Neigh | 0.032336 | 0.032336 | 0.032336 | 0.0 | 9.07 Comm | 0.015552 | 0.015552 | 0.015552 | 0.0 | 4.36 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.06 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.19 Other | | 0.04121 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 148 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 : 1662371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662371 -343.81148 -343.81148 -359.14418 -380.19361 128.07442 -825.31335 -343.81148 0 1662400 -343.81768 -343.81768 11.362814 6.4787358 -16.86132 44.471026 -343.81768 0 1662500 -343.81818 -343.81818 -5.7366665 -1.9240544 -8.3226184 -6.9633267 -343.81818 0 1662600 -343.81822 -343.81822 -2.6864284 -5.6400612 -3.3251266 0.90590263 -343.81822 0 1662700 -343.81823 -343.81823 -1.2841848 0.16253994 -1.6592245 -2.3558699 -343.81823 0 1662800 -343.81823 -343.81823 -0.0019675389 -0.02491797 0.011864804 0.0071505495 -343.81823 0 1662815 -343.81823 -343.81823 -0.001495728 -0.0090513759 -0.0080970214 0.012661213 -343.81823 0 Loop time of 0.240067 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 = -343.811482683 -343.81822759 -343.81822759 Force two-norm initial, final = 1.17227 2.21445e-05 Force max component initial, final = 1.02218 1.5683e-05 Final line search alpha, max atom move = 1 1.5683e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17133 | 0.17133 | 0.17133 | 0.0 | 71.37 Neigh | 0.029816 | 0.029816 | 0.029816 | 0.0 | 12.42 Comm | 0.010873 | 0.010873 | 0.010873 | 0.0 | 4.53 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.08 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.19 Other | | 0.0274 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662815 -343.89728 -343.89728 -495.73732 -801.20416 170.85113 -856.85893 -343.89728 0 1662900 -343.90459 -343.90459 18.325767 -30.080355 60.015469 25.042189 -343.90459 0 1663000 -343.90472 -343.90472 2.2071629 1.099078 1.9220567 3.6003541 -343.90472 0 1663100 -343.90472 -343.90472 0.1614395 0.18213316 0.11610199 0.18608335 -343.90472 0 1663200 -343.90472 -343.90472 0.0068586175 -0.11832087 0.033295351 0.10560137 -343.90472 0 1663300 -343.90472 -343.90472 -3.5520238e-07 4.1850725e-06 5.3471392e-06 -1.0597819e-05 -343.90472 0 1663400 -343.90472 -343.90472 -1.6186926e-08 1.4958982e-07 3.7287571e-07 -5.7102631e-07 -343.90472 0 1663500 -343.90472 -343.90472 1.4600079e-08 3.8109414e-08 -8.0762975e-09 1.376712e-08 -343.90472 0 1663576 -343.90472 -343.90472 -4.4272233e-09 -4.180205e-09 -2.6393281e-09 -6.462137e-09 -343.90472 0 Loop time of 0.358033 on 1 procs for 761 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 = -343.897281875 -343.90471862 -343.90471862 Force two-norm initial, final = 1.49793 1.0631e-11 Force max component initial, final = 1.06089 8.0005e-12 Final line search alpha, max atom move = 1 8.0005e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27345 | 0.27345 | 0.27345 | 0.0 | 76.38 Neigh | 0.025098 | 0.025098 | 0.025098 | 0.0 | 7.01 Comm | 0.015009 | 0.015009 | 0.015009 | 0.0 | 4.19 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.05 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.20 Other | | 0.04357 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663576 -343.96303 -343.96303 -427.08643 -840.60085 230.97793 -671.63636 -343.96303 0 1663600 -343.96725 -343.96725 83.542421 99.818334 130.21788 20.591053 -343.96725 0 1663700 -343.96789 -343.96789 -6.9850899 3.0066229 -20.613804 -3.3480891 -343.96789 0 1663800 -343.96793 -343.96793 5.6221413 7.0382619 3.4824249 6.345737 -343.96793 0 1663900 -343.96793 -343.96793 0.20441682 0.43680301 -0.088577273 0.26502471 -343.96793 0 1664000 -343.96793 -343.96793 -0.023383039 -0.011880143 -0.035978378 -0.022290596 -343.96793 0 1664100 -343.96793 -343.96793 -0.00017750512 -0.00037129542 -0.00023379305 7.2573097e-05 -343.96793 0 1664200 -343.96793 -343.96793 -0.0001299571 -0.00058882224 -7.500035e-05 0.00027395128 -343.96793 0 1664300 -343.96793 -343.96793 -8.7411876e-06 -1.2149641e-05 -5.1896442e-06 -8.884278e-06 -343.96793 0 1664360 -343.96793 -343.96793 -4.7800627e-08 -5.3904699e-08 -4.6621191e-08 -4.2875991e-08 -343.96793 0 Loop time of 0.385694 on 1 procs for 784 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 = -343.96303382 -343.967933863 -343.967933863 Force two-norm initial, final = 1.38298 1.15435e-10 Force max component initial, final = 1.04032 6.67329e-11 Final line search alpha, max atom move = 1 6.67329e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29134 | 0.29134 | 0.29134 | 0.0 | 75.54 Neigh | 0.027729 | 0.027729 | 0.027729 | 0.0 | 7.19 Comm | 0.016919 | 0.016919 | 0.016919 | 0.0 | 4.39 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.06 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.20 Other | | 0.04871 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664360 -343.99672 -343.99672 -184.30305 -623.50571 331.26285 -260.66629 -343.99672 0 1664400 -343.99849 -343.99849 23.680271 26.185788 31.197047 13.657979 -343.99849 0 1664500 -343.99857 -343.99857 -3.1122054 -1.9909501 -4.4816645 -2.8640015 -343.99857 0 1664600 -343.99858 -343.99858 1.2011515 2.9245392 0.46434079 0.2145744 -343.99858 0 1664700 -343.99858 -343.99858 -3.9415689e-05 0.14643393 0.066695974 -0.21324815 -343.99858 0 1664800 -343.99858 -343.99858 1.6807224e-06 -1.0507242e-05 1.9970738e-05 -4.4213291e-06 -343.99858 0 1664900 -343.99858 -343.99858 2.462446e-08 5.7783833e-08 2.3713329e-08 -7.6237814e-09 -343.99858 0 1665000 -343.99858 -343.99858 -1.1710505e-08 -2.4981341e-08 -1.2977087e-08 2.8269145e-09 -343.99858 0 1665100 -343.99858 -343.99858 9.4705279e-11 7.0706028e-10 4.613358e-10 -8.8428024e-10 -343.99858 0 1665137 -343.99858 -343.99858 -6.4388087e-10 -1.8882364e-09 2.096424e-09 -2.1398303e-09 -343.99858 0 Loop time of 0.340968 on 1 procs for 777 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.996717848 -343.998583854 -343.998583854 Force two-norm initial, final = 0.941821 4.77595e-12 Force max component initial, final = 0.77138 2.64717e-12 Final line search alpha, max atom move = 1 2.64717e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26393 | 0.26393 | 0.26393 | 0.0 | 77.41 Neigh | 0.017971 | 0.017971 | 0.017971 | 0.0 | 5.27 Comm | 0.014724 | 0.014724 | 0.014724 | 0.0 | 4.32 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.05 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.22 Other | | 0.04345 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 1665137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665137 -343.99636 -343.99636 104.08858 -319.72771 438.51996 193.47348 -343.99636 0 1665200 -343.99733 -343.99733 3.8601734 2.4856884 5.2803411 3.8144906 -343.99733 0 1665300 -343.99734 -343.99734 -0.51854429 -1.0169456 -0.51244668 -0.026240563 -343.99734 0 1665400 -343.99735 -343.99735 0.0013314106 -0.38483116 0.75545469 -0.36662929 -343.99735 0 1665500 -343.99735 -343.99735 -0.18531987 -0.18113591 -0.16934273 -0.20548099 -343.99735 0 1665590 -343.99735 -343.99735 0.0023423903 0.018663552 -0.0035474677 -0.0080889137 -343.99735 0 Loop time of 0.218221 on 1 procs for 453 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 = -343.996357751 -343.997348842 -343.997348842 Force two-norm initial, final = 0.721087 2.70762e-05 Force max component initial, final = 0.542446 2.30999e-05 Final line search alpha, max atom move = 1 2.30999e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16631 | 0.16631 | 0.16631 | 0.0 | 76.21 Neigh | 0.015898 | 0.015898 | 0.015898 | 0.0 | 7.29 Comm | 0.0090375 | 0.0090375 | 0.0090375 | 0.0 | 4.14 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.04 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.19 Other | | 0.02647 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1665590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665590 -343.96886 -343.96886 288.05445 -108.1089 506.07005 466.20221 -343.96886 0 1665600 -343.97058 -343.97058 -24.999712 -29.992194 -29.989845 -15.017096 -343.97058 0 1665700 -343.97097 -343.97097 1.5417084 2.1182657 0.57833171 1.9285278 -343.97097 0 1665800 -343.97098 -343.97098 -0.13976451 -0.22316386 -0.17165803 -0.024471651 -343.97098 0 1665900 -343.97098 -343.97098 -0.24264453 -0.19473454 -0.55156102 0.018361949 -343.97098 0 1666000 -343.97098 -343.97098 0.00015266952 -0.00074470734 -0.0036424481 0.004845164 -343.97098 0 1666100 -343.97098 -343.97098 1.7132725e-05 -1.4018328e-05 5.5338725e-05 1.0077779e-05 -343.97098 0 1666118 -343.97098 -343.97098 3.0498806e-07 1.8108339e-07 6.2563678e-07 1.08244e-07 -343.97098 0 Loop time of 0.227955 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.9688555 -343.970981249 -343.970981249 Force two-norm initial, final = 0.879661 4.36723e-09 Force max component initial, final = 0.626057 8.80652e-10 Final line search alpha, max atom move = 1 8.80652e-10 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17006 | 0.17006 | 0.17006 | 0.0 | 74.60 Neigh | 0.019493 | 0.019493 | 0.019493 | 0.0 | 8.55 Comm | 0.0099266 | 0.0099266 | 0.0099266 | 0.0 | 4.35 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.05 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.19 Other | | 0.02793 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1666118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666118 -344.01201 -344.01201 -300.99817 -123.49764 -310.55943 -468.93743 -344.01201 0 1666200 -344.01402 -344.01402 -8.5620481 -9.12458 3.3143388 -19.875903 -344.01402 0 1666300 -344.01405 -344.01405 -2.1466717 -4.2954988 -1.6612768 -0.4832396 -344.01405 0 1666400 -344.01405 -344.01405 0.34116524 -0.35202452 0.47588902 0.89963121 -344.01405 0 1666500 -344.01406 -344.01406 0.00073573889 0.011719504 -0.012589742 0.0030774541 -344.01406 0 1666600 -344.01406 -344.01406 -1.9564081e-05 -2.5926688e-05 -3.0419821e-05 -2.3457338e-06 -344.01406 0 1666700 -344.01406 -344.01406 6.3347748e-08 -3.4276096e-07 -1.0537599e-06 1.5865641e-06 -344.01406 0 1666729 -344.01406 -344.01406 2.6300006e-08 -2.87775e-06 1.9784212e-06 9.7822884e-07 -344.01406 0 Loop time of 0.268954 on 1 procs for 611 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.012009177 -344.014055096 -344.014055096 Force two-norm initial, final = 0.731898 4.64731e-09 Force max component initial, final = 0.58025 3.55973e-09 Final line search alpha, max atom move = 1 3.55973e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2025 | 0.2025 | 0.2025 | 0.0 | 75.29 Neigh | 0.023003 | 0.023003 | 0.023003 | 0.0 | 8.55 Comm | 0.011671 | 0.011671 | 0.011671 | 0.0 | 4.34 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.06 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.18 Other | | 0.03114 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1666729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666729 -343.9713 -343.9713 319.69308 -59.238803 511.58379 506.73427 -343.9713 0 1666800 -343.97351 -343.97351 -13.880999 -3.1350546 -19.018358 -19.489585 -343.97351 0 1666900 -343.97355 -343.97355 -2.3918011 -2.6116745 0.089997068 -4.653726 -343.97355 0 1667000 -343.97355 -343.97355 -0.15399042 -0.2527022 -0.074535857 -0.13473322 -343.97355 0 1667100 -343.97355 -343.97355 0.012656925 -0.13001808 0.075108763 0.092880091 -343.97355 0 1667177 -343.97355 -343.97355 -0.11499467 -0.13721717 -0.097366897 -0.11039995 -343.97355 0 Loop time of 0.231486 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 = -343.971297656 -343.97355283 -343.97355283 Force two-norm initial, final = 0.912216 0.000253092 Force max component initial, final = 0.632866 0.000169841 Final line search alpha, max atom move = 1 0.000169841 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16559 | 0.16559 | 0.16559 | 0.0 | 71.53 Neigh | 0.02688 | 0.02688 | 0.02688 | 0.0 | 11.61 Comm | 0.010623 | 0.010623 | 0.010623 | 0.0 | 4.59 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.04 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.18 Other | | 0.02788 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667177 -343.91602 -343.91602 337.17952 -61.158344 524.92929 547.76762 -343.91602 0 1667200 -343.91829 -343.91829 12.107211 -6.3597148 19.259277 23.42207 -343.91829 0 1667300 -343.9185 -343.9185 -1.7659613 -1.2110816 -0.32801711 -3.7587852 -343.9185 0 1667400 -343.91852 -343.91852 0.28989667 -0.25106815 1.9919701 -0.8712119 -343.91852 0 1667500 -343.91852 -343.91852 -0.38436585 -0.38254159 -0.41725935 -0.3532966 -343.91852 0 1667600 -343.91852 -343.91852 0.071151546 0.072696938 0.15368737 -0.012929665 -343.91852 0 1667700 -343.91852 -343.91852 0.0082845881 0.018863573 0.0033811525 0.0026090389 -343.91852 0 1667800 -343.91852 -343.91852 0.0018223256 0.00064380867 0.00010988767 0.0047132804 -343.91852 0 1667900 -343.91852 -343.91852 -2.506611e-06 7.5709605e-05 -9.1841367e-05 8.6119285e-06 -343.91852 0 1668000 -343.91852 -343.91852 -1.9295832e-09 -9.4623296e-09 9.4520292e-09 -5.7784493e-09 -343.91852 0 1668100 -343.91852 -343.91852 -5.7555718e-09 -1.9422933e-08 4.3145627e-09 -2.1583456e-09 -343.91852 0 1668147 -343.91852 -343.91852 3.8108349e-10 2.6360246e-10 4.8813362e-10 3.9151439e-10 -343.91852 0 Loop time of 0.401098 on 1 procs for 970 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.916021801 -343.918520984 -343.918520984 Force two-norm initial, final = 0.961019 2.50137e-12 Force max component initial, final = 0.677798 6.03961e-13 Final line search alpha, max atom move = 1 6.03961e-13 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30427 | 0.30427 | 0.30427 | 0.0 | 75.86 Neigh | 0.029777 | 0.029777 | 0.029777 | 0.0 | 7.42 Comm | 0.01731 | 0.01731 | 0.01731 | 0.0 | 4.32 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.05 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.18 Other | | 0.04882 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668147 -343.85333 -343.85333 300.92592 -103.62269 489.08705 517.3134 -343.85333 0 1668200 -343.85548 -343.85548 3.9539394 -0.26369813 -4.8798084 17.005325 -343.85548 0 1668300 -343.85556 -343.85556 0.032873842 -0.32978598 1.4479979 -1.0195904 -343.85556 0 1668400 -343.85556 -343.85556 -0.27924581 -0.25922053 -0.60281921 0.0243023 -343.85556 0 1668500 -343.85556 -343.85556 0.021433005 0.3611619 -0.027524086 -0.2693388 -343.85556 0 1668578 -343.85556 -343.85556 -0.074607191 -0.03592203 -0.078632008 -0.10926753 -343.85556 0 Loop time of 0.187027 on 1 procs for 431 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 = -343.853327775 -343.855560776 -343.855560776 Force two-norm initial, final = 0.907923 0.000172924 Force max component initial, final = 0.640288 0.00013525 Final line search alpha, max atom move = 1 0.00013525 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13684 | 0.13684 | 0.13684 | 0.0 | 73.17 Neigh | 0.020549 | 0.020549 | 0.020549 | 0.0 | 10.99 Comm | 0.0081708 | 0.0081708 | 0.0081708 | 0.0 | 4.37 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.04 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.20 Other | | 0.02102 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1668578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668578 -343.79246 -343.79246 225.8449 -166.06776 408.26555 435.3369 -343.79246 0 1668600 -343.79394 -343.79394 -45.518828 -141.86045 -47.816884 53.120846 -343.79394 0 1668700 -343.79407 -343.79407 0.4488111 -1.9952673 -0.10998919 3.4516898 -343.79407 0 1668800 -343.79408 -343.79408 2.6228382 -1.0172112 3.9307895 4.9549364 -343.79408 0 1668900 -343.79408 -343.79408 0.067569338 -0.043626073 0.079953116 0.16638097 -343.79408 0 1669000 -343.79408 -343.79408 -0.00041421515 -0.0001189411 -0.00095136094 -0.0001723434 -343.79408 0 1669100 -343.79408 -343.79408 -5.3820903e-06 -7.046404e-06 -1.135309e-05 2.2532234e-06 -343.79408 0 1669159 -343.79408 -343.79408 1.9933123e-06 1.4492327e-05 -1.419571e-06 -7.0928192e-06 -343.79408 0 Loop time of 0.250291 on 1 procs for 581 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 = -343.792462674 -343.794075841 -343.794075841 Force two-norm initial, final = 0.780576 2.01257e-08 Force max component initial, final = 0.538962 1.79508e-08 Final line search alpha, max atom move = 1 1.79508e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1886 | 0.1886 | 0.1886 | 0.0 | 75.35 Neigh | 0.019159 | 0.019159 | 0.019159 | 0.0 | 7.65 Comm | 0.011037 | 0.011037 | 0.011037 | 0.0 | 4.41 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.07 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.22 Other | | 0.03076 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1669159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669159 -343.74325 -343.74325 161.36151 -174.78651 316.94118 341.92986 -343.74325 0 1669200 -343.74419 -343.74419 -29.719906 -18.123038 -13.513377 -57.523303 -343.74419 0 1669300 -343.74422 -343.74422 0.18518836 1.5656823 -0.91942918 -0.09068807 -343.74422 0 1669400 -343.74423 -343.74423 0.69523077 1.4138922 -0.87504278 1.5468428 -343.74423 0 1669500 -343.74423 -343.74423 -0.033521043 0.02697017 -0.038705932 -0.088827368 -343.74423 0 1669600 -343.74423 -343.74423 -0.0012407022 -0.0045070045 -0.00074097576 0.0015258736 -343.74423 0 1669700 -343.74423 -343.74423 -1.1637312e-05 6.1083959e-05 -7.4943606e-05 -2.1052289e-05 -343.74423 0 1669800 -343.74423 -343.74423 6.2809025e-09 1.3793538e-08 1.0056049e-09 4.0435643e-09 -343.74423 0 1669900 -343.74423 -343.74423 3.7298783e-08 2.3564349e-08 3.2200144e-08 5.6131857e-08 -343.74423 0 1670000 -343.74423 -343.74423 -3.6067715e-10 1.2282766e-10 -2.7876759e-10 -9.2609153e-10 -343.74423 0 1670051 -343.74423 -343.74423 1.1549702e-09 -1.3191393e-09 -4.5758314e-10 5.241633e-09 -343.74423 0 Loop time of 0.341029 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 = -343.74325351 -343.744229472 -343.744229472 Force two-norm initial, final = 0.626114 7.13296e-12 Force max component initial, final = 0.42341 6.49072e-12 Final line search alpha, max atom move = 1 6.49072e-12 Iterations, force evaluations = 892 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26647 | 0.26647 | 0.26647 | 0.0 | 78.14 Neigh | 0.01676 | 0.01676 | 0.01676 | 0.0 | 4.91 Comm | 0.014288 | 0.014288 | 0.014288 | 0.0 | 4.19 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.07 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.19 Other | | 0.04264 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1670051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670051 -343.71123 -343.71123 114.57481 -123.53103 216.65435 250.6011 -343.71123 0 1670100 -343.71168 -343.71168 -29.345849 -52.873349 -37.391772 2.2275733 -343.71168 0 1670200 -343.71171 -343.71171 0.80938823 1.4563901 0.24844423 0.72333039 -343.71171 0 1670300 -343.71171 -343.71171 0.40532089 0.10636105 0.51910689 0.59049474 -343.71171 0 1670400 -343.71171 -343.71171 0.082164854 0.19600639 0.12013034 -0.069642172 -343.71171 0 1670500 -343.71171 -343.71171 -0.1237959 -0.29893333 -0.039232643 -0.033221718 -343.71171 0 1670548 -343.71171 -343.71171 0.00010121934 -0.00072198452 0.00042572425 0.00059991829 -343.71171 0 Loop time of 0.194806 on 1 procs for 497 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 = -343.711227795 -343.711707744 -343.711707744 Force two-norm initial, final = 0.444228 1.69493e-06 Force max component initial, final = 0.310368 8.94418e-07 Final line search alpha, max atom move = 1 8.94418e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14993 | 0.14993 | 0.14993 | 0.0 | 76.96 Neigh | 0.011731 | 0.011731 | 0.011731 | 0.0 | 6.02 Comm | 0.0083988 | 0.0083988 | 0.0083988 | 0.0 | 4.31 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.04 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.20 Other | | 0.02429 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1670548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670548 -343.69681 -343.69681 68.343166 -52.266289 101.16364 156.13214 -343.69681 0 1670600 -343.69696 -343.69696 -17.077524 -18.138275 -9.9156619 -23.178635 -343.69696 0 1670700 -343.69697 -343.69697 0.3777866 0.43395149 0.080270707 0.61913759 -343.69697 0 1670800 -343.69697 -343.69697 -0.073270355 0.37051229 -0.42679165 -0.1635317 -343.69697 0 1670900 -343.69697 -343.69697 -0.02465712 -0.014797487 -0.010674076 -0.048499796 -343.69697 0 1671000 -343.69697 -343.69697 -0.039836288 -0.061551 -0.102779 0.044821137 -343.69697 0 1671100 -343.69697 -343.69697 -0.037036635 0.010649806 -0.052067466 -0.069692243 -343.69697 0 1671200 -343.69697 -343.69697 -0.0012929388 -0.01388292 0.0092132469 0.00079085696 -343.69697 0 1671300 -343.69697 -343.69697 -3.1745434e-05 -0.00027287934 8.2697569e-05 9.4945469e-05 -343.69697 0 1671369 -343.69697 -343.69697 0.00015984537 0.00018531483 8.9037276e-05 0.00020518399 -343.69697 0 Loop time of 0.319363 on 1 procs for 821 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.696807497 -343.696970154 -343.696970154 Force two-norm initial, final = 0.243072 3.60173e-07 Force max component initial, final = 0.193389 2.54142e-07 Final line search alpha, max atom move = 1 2.54142e-07 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25344 | 0.25344 | 0.25344 | 0.0 | 79.36 Neigh | 0.0094004 | 0.0094004 | 0.0094004 | 0.0 | 2.94 Comm | 0.013371 | 0.013371 | 0.013371 | 0.0 | 4.19 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.04 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.20 Other | | 0.04238 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1671369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671369 -343.69891 -343.69891 18.498508 12.167212 -14.787182 58.115492 -343.69891 0 1671400 -343.69895 -343.69895 -1.5519601 6.7348976 -5.1223396 -6.2684384 -343.69895 0 1671500 -343.69895 -343.69895 1.4780625 -0.56619578 2.3288291 2.6715542 -343.69895 0 1671600 -343.69895 -343.69895 0.31420236 -0.0028935724 0.59592804 0.34957262 -343.69895 0 1671700 -343.69895 -343.69895 0.12494031 0.18499333 0.067080288 0.12274731 -343.69895 0 1671800 -343.69895 -343.69895 0.41593804 0.5829428 0.19503374 0.46983759 -343.69895 0 1671900 -343.69895 -343.69895 0.020931212 0.088586473 0.035726917 -0.061519753 -343.69895 0 1672000 -343.69895 -343.69895 0.034158417 0.040616549 0.11084783 -0.048989124 -343.69895 0 1672100 -343.69895 -343.69895 0.13508942 0.12014913 0.1065192 0.17859993 -343.69895 0 1672200 -343.69895 -343.69895 0.0013254702 0.040071457 -0.017341117 -0.018753929 -343.69895 0 1672300 -343.69895 -343.69895 0.015440767 0.016680508 0.019743812 0.0098979809 -343.69895 0 1672400 -343.69895 -343.69895 -0.00063257431 0.0035185952 -0.0019596727 -0.0034566455 -343.69895 0 1672500 -343.69895 -343.69895 -3.1304838e-06 7.7260238e-06 -3.7422561e-06 -1.3375219e-05 -343.69895 0 1672508 -343.69895 -343.69895 -4.8014297e-06 0.00010878397 -0.0001251713 1.9830423e-06 -343.69895 0 Loop time of 0.447284 on 1 procs for 1139 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.698913917 -343.698952258 -343.698952258 Force two-norm initial, final = 0.0786636 2.06191e-07 Force max component initial, final = 0.0719876 1.55057e-07 Final line search alpha, max atom move = 1 1.55057e-07 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35718 | 0.35718 | 0.35718 | 0.0 | 79.86 Neigh | 0.0094848 | 0.0094848 | 0.0094848 | 0.0 | 2.12 Comm | 0.018839 | 0.018839 | 0.018839 | 0.0 | 4.21 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.05 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.21 Other | | 0.06062 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1672508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672508 -343.71764 -343.71764 -28.73513 77.946802 -126.4132 -37.738992 -343.71764 0 1672600 -343.71774 -343.71774 0.18545855 -0.098066801 0.21033948 0.44410296 -343.71774 0 1672700 -343.71774 -343.71774 0.33647065 0.71586715 0.11880577 0.17473902 -343.71774 0 1672800 -343.71774 -343.71774 0.0026116286 -0.0031211435 -0.0046952791 0.015651308 -343.71774 0 1672900 -343.71774 -343.71774 -1.8644077e-06 -4.7438264e-05 -3.4506949e-05 7.635199e-05 -343.71774 0 1672964 -343.71774 -343.71774 -3.6633595e-06 -3.7653236e-06 -3.3674198e-06 -3.8573353e-06 -343.71774 0 Loop time of 0.178984 on 1 procs for 456 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 = -343.717640784 -343.717742186 -343.717742186 Force two-norm initial, final = 0.193633 7.88411e-09 Force max component initial, final = 0.15659 4.77797e-09 Final line search alpha, max atom move = 1 4.77797e-09 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14526 | 0.14526 | 0.14526 | 0.0 | 81.16 Neigh | 0.0023825 | 0.0023825 | 0.0023825 | 0.0 | 1.33 Comm | 0.0073576 | 0.0073576 | 0.0073576 | 0.0 | 4.11 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.05 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.22 Other | | 0.02351 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1672964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672964 -343.75383 -343.75383 -79.94843 135.57692 -237.79916 -137.62306 -343.75383 0 1673000 -343.75419 -343.75419 14.867809 20.369613 5.9607831 18.27303 -343.75419 0 1673100 -343.7542 -343.7542 -0.44257935 -0.040377626 -1.4864857 0.1991253 -343.7542 0 1673200 -343.7542 -343.7542 -0.18770183 -0.26044219 -0.23017866 -0.072484632 -343.7542 0 1673300 -343.7542 -343.7542 -0.013985395 -0.06081705 -0.0050962061 0.02395707 -343.7542 0 1673400 -343.7542 -343.7542 -0.00071329473 0.0014469748 -0.0067021411 0.0031152821 -343.7542 0 1673500 -343.7542 -343.7542 6.0546331e-05 8.3805897e-05 0.00011400858 -1.6175481e-05 -343.7542 0 1673600 -343.7542 -343.7542 5.4858542e-05 5.9760916e-05 4.1173606e-05 6.3641104e-05 -343.7542 0 1673700 -343.7542 -343.7542 -8.5766146e-07 -1.1023024e-06 -9.5147561e-07 -5.1920633e-07 -343.7542 0 1673800 -343.7542 -343.7542 1.9524363e-09 4.6790295e-09 -1.3431292e-08 1.4609571e-08 -343.7542 0 1673894 -343.7542 -343.7542 1.4516074e-09 2.8537566e-09 9.6350692e-10 5.3755868e-10 -343.7542 0 Loop time of 0.365255 on 1 procs for 930 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 = -343.753825875 -343.754198104 -343.754198104 Force two-norm initial, final = 0.386228 3.94781e-12 Force max component initial, final = 0.294555 3.53391e-12 Final line search alpha, max atom move = 1 3.53391e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29368 | 0.29368 | 0.29368 | 0.0 | 80.40 Neigh | 0.007031 | 0.007031 | 0.007031 | 0.0 | 1.92 Comm | 0.015313 | 0.015313 | 0.015313 | 0.0 | 4.19 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.06 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.23 Other | | 0.04818 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1673894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673894 -343.80517 -343.80517 -150.33678 145.0814 -348.53631 -247.55542 -343.80517 0 1673900 -343.80543 -343.80543 -229.06185 50.446597 -425.9722 -311.65994 -343.80543 0 1674000 -343.80601 -343.80601 0.060940055 -0.21715437 0.48697119 -0.086996653 -343.80601 0 1674100 -343.80601 -343.80601 0.1438924 -0.46853778 -0.7739395 1.6741545 -343.80601 0 1674200 -343.80601 -343.80601 -0.022305516 -0.023731957 0.21853848 -0.26172307 -343.80601 0 1674300 -343.80601 -343.80601 0.042519683 -0.0080086763 0.15580246 -0.020234739 -343.80601 0 1674400 -343.80601 -343.80601 0.022327687 -0.019992058 0.063118603 0.023856516 -343.80601 0 1674500 -343.80601 -343.80601 0.037497276 -0.032832976 0.093794544 0.05153026 -343.80601 0 1674590 -343.80601 -343.80601 0.027273908 0.038726207 0.0096051052 0.03349041 -343.80601 0 Loop time of 0.279478 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 = -343.805168334 -343.806013125 -343.806013125 Force two-norm initial, final = 0.569711 7.95554e-05 Force max component initial, final = 0.431684 4.79467e-05 Final line search alpha, max atom move = 1 4.79467e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22198 | 0.22198 | 0.22198 | 0.0 | 79.43 Neigh | 0.0094635 | 0.0094635 | 0.0094635 | 0.0 | 3.39 Comm | 0.011698 | 0.011698 | 0.011698 | 0.0 | 4.19 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.06 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.21 Other | | 0.03559 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1674590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674590 -343.86405 -343.86405 -236.78059 91.157654 -445.56728 -355.93215 -343.86405 0 1674600 -343.86512 -343.86512 38.416876 39.788357 59.630102 15.832169 -343.86512 0 1674700 -343.86548 -343.86548 -20.142072 -23.712472 -17.110454 -19.603289 -343.86548 0 1674800 -343.86548 -343.86548 0.47188931 0.47725525 0.14403066 0.79438203 -343.86548 0 1674900 -343.86548 -343.86548 0.01145456 0.041538115 0.063876002 -0.071050437 -343.86548 0 1675000 -343.86548 -343.86548 0.0072428742 -0.046802363 0.057563387 0.010967599 -343.86548 0 1675063 -343.86548 -343.86548 0.00061086286 0.00068360892 0.0009035829 0.00024539676 -343.86548 0 Loop time of 0.20037 on 1 procs for 473 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.864051104 -343.865480222 -343.865480222 Force two-norm initial, final = 0.729722 3.94409e-06 Force max component initial, final = 0.551786 1.13375e-06 Final line search alpha, max atom move = 1 1.13375e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15329 | 0.15329 | 0.15329 | 0.0 | 76.50 Neigh | 0.014069 | 0.014069 | 0.014069 | 0.0 | 7.02 Comm | 0.0084219 | 0.0084219 | 0.0084219 | 0.0 | 4.20 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.04 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.18 Other | | 0.02415 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 66 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 : 1675063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675063 -343.92044 -343.92044 -287.80861 43.398221 -491.83705 -414.98701 -343.92044 0 1675100 -343.92215 -343.92215 -13.664267 -9.6764997 -11.828866 -19.487434 -343.92215 0 1675200 -343.92221 -343.92221 1.6057462 3.0543697 -0.79841267 2.5612816 -343.92221 0 1675300 -343.92221 -343.92221 0.032266288 0.49226316 0.066411089 -0.46187539 -343.92221 0 1675400 -343.92221 -343.92221 0.11731517 0.26935757 -0.016256801 0.098844737 -343.92221 0 1675500 -343.92221 -343.92221 9.6124787e-06 0.00069197619 0.0023998841 -0.0030630229 -343.92221 0 1675600 -343.92221 -343.92221 -3.7719682e-05 -1.9845617e-05 -4.6144308e-05 -4.7169121e-05 -343.92221 0 1675700 -343.92221 -343.92221 -1.5197459e-07 -7.1642352e-07 -2.407743e-06 2.6682427e-06 -343.92221 0 1675800 -343.92221 -343.92221 5.9042598e-08 2.4906624e-07 -1.1252246e-07 4.0584012e-08 -343.92221 0 1675879 -343.92221 -343.92221 -2.8231602e-10 -9.7345396e-10 1.7736052e-09 -1.6470993e-09 -343.92221 0 Loop time of 0.326126 on 1 procs for 816 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 = -343.920439521 -343.922209993 -343.922209993 Force two-norm initial, final = 0.814919 4.27306e-12 Force max component initial, final = 0.608965 2.19631e-12 Final line search alpha, max atom move = 1 2.19631e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25562 | 0.25562 | 0.25562 | 0.0 | 78.38 Neigh | 0.015439 | 0.015439 | 0.015439 | 0.0 | 4.73 Comm | 0.01362 | 0.01362 | 0.01362 | 0.0 | 4.18 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.07 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.19 Other | | 0.04058 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1675879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675879 -343.96634 -343.96634 -289.6206 34.352373 -486.61091 -416.60326 -343.96634 0 1675900 -343.96799 -343.96799 48.618148 25.749279 75.097851 45.007316 -343.96799 0 1676000 -343.96808 -343.96808 3.3755722 -2.5322046 5.2633549 7.3955662 -343.96808 0 1676100 -343.96808 -343.96808 0.48722451 0.60125591 0.32283978 0.53757785 -343.96808 0 1676200 -343.96808 -343.96808 -0.0359906 -0.048496993 -0.0042173122 -0.055257496 -343.96808 0 1676300 -343.96808 -343.96808 -2.747626e-05 -0.00020715189 0.00080467507 -0.00067995196 -343.96808 0 1676400 -343.96808 -343.96808 -1.8798375e-05 -0.00024572199 0.0001029263 8.6400567e-05 -343.96808 0 1676500 -343.96808 -343.96808 3.2310263e-07 -6.3262641e-07 8.9035686e-07 7.1157745e-07 -343.96808 0 1676600 -343.96808 -343.96808 2.8483005e-07 2.0797743e-07 3.3522684e-07 3.1128586e-07 -343.96808 0 1676658 -343.96808 -343.96808 -5.0632794e-08 -6.0770713e-08 -7.7350165e-08 -1.3777504e-08 -343.96808 0 Loop time of 0.346513 on 1 procs for 779 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 = -343.96633774 -343.968084032 -343.968084032 Force two-norm initial, final = 0.81 1.23606e-10 Force max component initial, final = 0.602358 9.57638e-11 Final line search alpha, max atom move = 1 9.57638e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27372 | 0.27372 | 0.27372 | 0.0 | 78.99 Neigh | 0.015109 | 0.015109 | 0.015109 | 0.0 | 4.36 Comm | 0.013804 | 0.013804 | 0.013804 | 0.0 | 3.98 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.04 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.19 Other | | 0.04306 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1676658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676658 -343.99655 -343.99655 -255.57307 59.599412 -453.42093 -372.8977 -343.99655 0 1676700 -343.99794 -343.99794 -12.36154 -26.110498 -2.5749507 -8.3991708 -343.99794 0 1676800 -343.99797 -343.99797 0.24468811 1.3400344 0.57905379 -1.1850239 -343.99797 0 1676900 -343.99797 -343.99797 -0.49565877 -0.16717568 -0.49874518 -0.82105546 -343.99797 0 1677000 -343.99797 -343.99797 -0.024372504 -0.022981763 -0.0043073148 -0.045828433 -343.99797 0 1677100 -343.99797 -343.99797 -0.00054190315 -0.0010707265 -0.0026097746 0.0020547916 -343.99797 0 1677200 -343.99797 -343.99797 -3.8374602e-06 -7.8225549e-06 -1.9526366e-06 -1.7371891e-06 -343.99797 0 1677300 -343.99797 -343.99797 4.5361378e-08 3.8573743e-08 5.1979678e-08 4.5530715e-08 -343.99797 0 1677400 -343.99797 -343.99797 -1.8901468e-09 -1.0635452e-09 -1.6976969e-09 -2.9091983e-09 -343.99797 0 1677500 -343.99797 -343.99797 1.5063504e-09 1.8841138e-09 6.6894188e-09 -4.0544814e-09 -343.99797 0 1677545 -343.99797 -343.99797 3.7412549e-09 2.1562064e-09 3.2757768e-09 5.7917815e-09 -343.99797 0 Loop time of 0.392999 on 1 procs for 887 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 = -343.996554914 -343.997969912 -343.997969912 Force two-norm initial, final = 0.743577 8.76101e-12 Force max component initial, final = 0.561147 7.167e-12 Final line search alpha, max atom move = 1 7.167e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31091 | 0.31091 | 0.31091 | 0.0 | 79.11 Neigh | 0.014222 | 0.014222 | 0.014222 | 0.0 | 3.62 Comm | 0.016163 | 0.016163 | 0.016163 | 0.0 | 4.11 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.06 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.22 Other | | 0.05064 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1677545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677545 -344.00695 -344.00695 -165.47868 172.04212 -405.36881 -263.10933 -344.00695 0 1677600 -344.00776 -344.00776 5.5987169 4.3510447 6.6810786 5.7640274 -344.00776 0 1677700 -344.00778 -344.00778 -0.18105829 -0.054112261 0.26481214 -0.75387474 -344.00778 0 1677800 -344.00778 -344.00778 0.088939336 0.078005759 0.086276736 0.10253551 -344.00778 0 1677900 -344.00778 -344.00778 -0.00059639576 -0.003142431 -0.00032518552 0.0016784292 -344.00778 0 1678000 -344.00778 -344.00778 -0.065594385 -0.11799518 0.12280857 -0.20159654 -344.00778 0 1678100 -344.00778 -344.00778 -0.00045538095 5.2998031e-05 -0.0022607941 0.00084165323 -344.00778 0 1678200 -344.00778 -344.00778 -0.00027708231 -0.001705362 0.0024438438 -0.0015697287 -344.00778 0 1678300 -344.00778 -344.00778 -5.2856335e-06 3.3044443e-06 4.6286282e-06 -2.3789973e-05 -344.00778 0 1678400 -344.00778 -344.00778 -2.5958723e-07 -1.6675556e-07 -3.6770677e-07 -2.4429935e-07 -344.00778 0 1678500 -344.00778 -344.00778 3.0361244e-10 -1.4566378e-10 -1.2208906e-10 1.1785902e-09 -344.00778 0 1678536 -344.00778 -344.00778 1.1085939e-09 -6.6081971e-11 9.9284294e-10 2.3990208e-09 -344.00778 0 Loop time of 0.421703 on 1 procs for 991 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 = -344.006950179 -344.0077822 -344.0077822 Force two-norm initial, final = 0.642604 3.3118e-12 Force max component initial, final = 0.501578 2.96824e-12 Final line search alpha, max atom move = 1 2.96824e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33931 | 0.33931 | 0.33931 | 0.0 | 80.46 Neigh | 0.0108 | 0.0108 | 0.0108 | 0.0 | 2.56 Comm | 0.01699 | 0.01699 | 0.01699 | 0.0 | 4.03 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.05 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.22 Other | | 0.05346 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1678536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678536 -343.99228 -343.99228 51.608807 443.47566 -329.91763 41.268392 -343.99228 0 1678600 -343.99306 -343.99306 9.9877671 1.3480843 13.617705 14.997512 -343.99306 0 1678700 -343.99307 -343.99307 -3.761817 -2.4469023 -4.9170058 -3.9215428 -343.99307 0 1678800 -343.99307 -343.99307 -0.77697149 -1.8181189 -0.06928602 -0.44350961 -343.99307 0 1678900 -343.99307 -343.99307 0.0015252755 -0.00021447455 0.0039882679 0.00080203324 -343.99307 0 1678928 -343.99307 -343.99307 0.001519464 -0.010235037 0.0049563759 0.0098370536 -343.99307 0 Loop time of 0.186526 on 1 procs for 392 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 = -343.992280266 -343.993074955 -343.993074955 Force two-norm initial, final = 0.691975 2.0654e-05 Force max component initial, final = 0.548658 1.26565e-05 Final line search alpha, max atom move = 1 1.26565e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13659 | 0.13659 | 0.13659 | 0.0 | 73.23 Neigh | 0.018713 | 0.018713 | 0.018713 | 0.0 | 10.03 Comm | 0.0080028 | 0.0080028 | 0.0080028 | 0.0 | 4.29 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.05 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.17 Other | | 0.02279 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 72 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 : 1678928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678928 -343.94693 -343.94693 331.17587 765.85823 -244.43737 472.10675 -343.94693 0 1679000 -343.94983 -343.94983 2.7235393 2.8406121 3.0722989 2.2577069 -343.94983 0 1679100 -343.94986 -343.94986 0.50275957 -2.6117634 3.2177726 0.90226955 -343.94986 0 1679200 -343.94987 -343.94987 -1.1801753 -1.777206 -1.5485758 -0.21474402 -343.94987 0 1679300 -343.94987 -343.94987 -0.07849156 -0.075528978 -0.15835182 -0.0015938769 -343.94987 0 1679400 -343.94987 -343.94987 0.013848332 0.017568605 0.018750412 0.0052259796 -343.94987 0 1679500 -343.94987 -343.94987 0.00070612047 0.0082028184 -0.0025226519 -0.0035618051 -343.94987 0 1679600 -343.94987 -343.94987 6.7325495e-05 0.00010289591 -0.00023388023 0.00033296081 -343.94987 0 1679620 -343.94987 -343.94987 1.3538136e-05 0.00011596334 1.4903363e-05 -9.0252294e-05 -343.94987 0 Loop time of 0.316953 on 1 procs for 692 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.946929301 -343.949870736 -343.949870736 Force two-norm initial, final = 1.17209 1.88812e-07 Force max component initial, final = 0.947532 1.4341e-07 Final line search alpha, max atom move = 1 1.4341e-07 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24227 | 0.24227 | 0.24227 | 0.0 | 76.44 Neigh | 0.023901 | 0.023901 | 0.023901 | 0.0 | 7.54 Comm | 0.013004 | 0.013004 | 0.013004 | 0.0 | 4.10 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.05 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.18 Other | | 0.03706 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679620 -343.87158 -343.87158 516.6263 912.91487 -177.33646 814.3005 -343.87158 0 1679700 -343.87778 -343.87778 -6.339551 -10.543219 -17.02178 8.5463463 -343.87778 0 1679800 -343.87782 -343.87782 1.0062438 -0.3794414 2.2115504 1.1866223 -343.87782 0 1679900 -343.87782 -343.87782 -1.5098969 -3.7088083 0.63442478 -1.4553072 -343.87782 0 1680000 -343.87782 -343.87782 -0.14485626 -0.19064958 -0.083713787 -0.1602054 -343.87782 0 1680100 -343.87782 -343.87782 0.00066368788 -0.0038456914 0.0064796936 -0.00064293855 -343.87782 0 1680200 -343.87782 -343.87782 0.00037100561 0.0013030376 0.0018732933 -0.0020633141 -343.87782 0 1680300 -343.87782 -343.87782 0.0036094195 0.0052879219 0.0058808626 -0.00034052599 -343.87782 0 1680400 -343.87782 -343.87782 8.4102777e-09 -5.0129069e-08 1.0846244e-07 -3.3102541e-08 -343.87782 0 1680500 -343.87782 -343.87782 2.4101943e-09 6.9884078e-09 5.935218e-09 -5.6930431e-09 -343.87782 0 1680600 -343.87782 -343.87782 -9.8641886e-10 4.3233626e-10 -2.9838345e-09 -4.0775837e-10 -343.87782 0 1680630 -343.87782 -343.87782 5.9211933e-09 3.5289844e-09 3.8128841e-09 1.0421711e-08 -343.87782 0 Loop time of 0.445913 on 1 procs for 1010 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 = -343.871575786 -343.877822671 -343.877822671 Force two-norm initial, final = 1.56146 1.45245e-11 Force max component initial, final = 1.12973 1.28995e-11 Final line search alpha, max atom move = 1 1.28995e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34874 | 0.34874 | 0.34874 | 0.0 | 78.21 Neigh | 0.024659 | 0.024659 | 0.024659 | 0.0 | 5.53 Comm | 0.017829 | 0.017829 | 0.017829 | 0.0 | 4.00 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.07 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.18 Other | | 0.05357 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680630 -343.77657 -343.77657 540.27589 794.13145 -133.55742 960.25365 -343.77657 0 1680700 -343.78452 -343.78452 -10.324739 -10.44173 -11.811393 -8.7210948 -343.78452 0 1680800 -343.78461 -343.78461 -4.3632469 -10.300572 -13.800327 11.011158 -343.78461 0 1680900 -343.78464 -343.78464 0.14315187 0.20922777 0.14727196 0.072955891 -343.78464 0 1681000 -343.78464 -343.78464 0.16002362 0.11497729 0.25070982 0.11438376 -343.78464 0 1681100 -343.78464 -343.78464 -2.2266365e-05 -0.00045223255 -0.0014922927 0.0018777261 -343.78464 0 1681200 -343.78464 -343.78464 -6.1550403e-05 -2.5352435e-05 -0.00024365897 8.4360194e-05 -343.78464 0 1681300 -343.78464 -343.78464 -8.4891542e-09 -1.2373452e-07 -1.0144991e-07 1.9971697e-07 -343.78464 0 1681360 -343.78464 -343.78464 2.6328388e-09 -6.5330911e-09 -7.0265111e-09 2.1458119e-08 -343.78464 0 Loop time of 0.330145 on 1 procs for 730 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.776571727 -343.784644406 -343.784644406 Force two-norm initial, final = 1.59273 5.06986e-11 Force max component initial, final = 1.18876 2.65691e-11 Final line search alpha, max atom move = 1 2.65691e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24662 | 0.24662 | 0.24662 | 0.0 | 74.70 Neigh | 0.030629 | 0.030629 | 0.030629 | 0.0 | 9.28 Comm | 0.014158 | 0.014158 | 0.014158 | 0.0 | 4.29 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.04 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.18 Other | | 0.03802 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681360 -343.67121 -343.67121 341.87217 250.5623 -104.9257 879.97992 -343.67121 0 1681400 -343.67748 -343.67748 -61.179869 -49.158375 -3.11006 -131.27117 -343.67748 0 1681500 -343.67774 -343.67774 -1.4114878 -7.6962349 -3.6211754 7.0829468 -343.67774 0 1681600 -343.67777 -343.67777 1.1113825 0.50237879 1.4925886 1.33918 -343.67777 0 1681700 -343.67777 -343.67777 -0.040135165 -0.013342583 -0.044821912 -0.062241001 -343.67777 0 1681800 -343.67777 -343.67777 0.010748908 0.053256692 -0.03800786 0.016997891 -343.67777 0 1681900 -343.67777 -343.67777 0.021094157 -0.016677695 -0.0096574358 0.089617601 -343.67777 0 1681916 -343.67777 -343.67777 -0.0071508443 0.067000209 -0.0078139655 -0.080638777 -343.67777 0 Loop time of 0.256964 on 1 procs for 556 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 = -343.671206105 -343.677767142 -343.677767142 Force two-norm initial, final = 1.18705 0.000137112 Force max component initial, final = 1.08985 9.98624e-05 Final line search alpha, max atom move = 1 9.98624e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19029 | 0.19029 | 0.19029 | 0.0 | 74.05 Neigh | 0.025692 | 0.025692 | 0.025692 | 0.0 | 10.00 Comm | 0.011204 | 0.011204 | 0.011204 | 0.0 | 4.36 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.09 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.22 Other | | 0.029 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 1681916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681916 -343.55121 -343.55121 36.662324 -481.34499 -102.55456 693.88652 -343.55121 0 1682000 -343.55533 -343.55533 -9.408857 -6.5671068 6.7455323 -28.404996 -343.55533 0 1682100 -343.55537 -343.55537 -0.79401508 1.8195952 -3.1260705 -1.0755699 -343.55537 0 1682200 -343.55538 -343.55538 0.054993775 0.026360074 -0.18767408 0.32629533 -343.55538 0 1682300 -343.55538 -343.55538 -0.089380116 -0.36643845 0.39540608 -0.29710798 -343.55538 0 1682400 -343.55538 -343.55538 0.042255478 0.23965302 -0.011474418 -0.10141217 -343.55538 0 1682500 -343.55538 -343.55538 -4.586557e-05 -0.015936229 0.018413799 -0.0026151667 -343.55538 0 1682582 -343.55538 -343.55538 0.0037193427 -0.0018417908 0.056252168 -0.043252349 -343.55538 0 Loop time of 0.289489 on 1 procs for 666 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 = -343.551210964 -343.555375339 -343.555375339 Force two-norm initial, final = 1.08455 8.97765e-05 Force max component initial, final = 0.859596 6.9678e-05 Final line search alpha, max atom move = 1 6.9678e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22088 | 0.22088 | 0.22088 | 0.0 | 76.30 Neigh | 0.021374 | 0.021374 | 0.021374 | 0.0 | 7.38 Comm | 0.012418 | 0.012418 | 0.012418 | 0.0 | 4.29 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.05 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.20 Other | | 0.03411 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1682582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682582 -343.41593 -343.41593 -136.01496 -900.90957 -121.96538 614.83007 -343.41593 0 1682600 -343.41906 -343.41906 18.40087 -5.7582039 36.691901 24.268913 -343.41906 0 1682700 -343.41935 -343.41935 -1.6284126 -0.2319147 -0.81255997 -3.8407632 -343.41935 0 1682800 -343.41937 -343.41937 -0.83648538 -1.5729213 -0.4760131 -0.46052173 -343.41937 0 1682900 -343.41937 -343.41937 0.0066002174 -0.013539971 0.15552678 -0.12218615 -343.41937 0 1683000 -343.41937 -343.41937 0.0070311941 0.0065004343 0.0090523173 0.0055408306 -343.41937 0 1683100 -343.41937 -343.41937 8.2054422e-05 4.763928e-05 0.00010599006 9.253393e-05 -343.41937 0 1683200 -343.41937 -343.41937 -1.332099e-07 -1.2418848e-06 -3.4897593e-06 4.3320144e-06 -343.41937 0 1683300 -343.41937 -343.41937 -6.2674777e-08 -1.2573919e-07 -2.9236813e-08 -3.3048328e-08 -343.41937 0 1683400 -343.41937 -343.41937 -1.1352865e-08 6.502776e-09 -1.6794141e-08 -2.3767229e-08 -343.41937 0 1683434 -343.41937 -343.41937 7.2739192e-10 4.3785706e-09 -1.9499758e-09 -2.4641908e-10 -343.41937 0 Loop time of 0.354723 on 1 procs for 852 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 = -343.415930914 -343.419368803 -343.419368803 Force two-norm initial, final = 1.37694 6.64537e-12 Force max component initial, final = 1.11606 5.42819e-12 Final line search alpha, max atom move = 1 5.42819e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27413 | 0.27413 | 0.27413 | 0.0 | 77.28 Neigh | 0.021942 | 0.021942 | 0.021942 | 0.0 | 6.19 Comm | 0.014925 | 0.014925 | 0.014925 | 0.0 | 4.21 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.05 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.19 Other | | 0.04288 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1683434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683434 -343.27859 -343.27859 -78.708336 -831.89508 -113.54298 709.31305 -343.27859 0 1683500 -343.28262 -343.28262 4.4557015 -4.465126 2.6905761 15.141654 -343.28262 0 1683600 -343.28272 -343.28272 1.9126774 1.5364132 1.6760123 2.5256068 -343.28272 0 1683700 -343.28273 -343.28273 0.11501016 0.19958802 -0.035530111 0.18097257 -343.28273 0 1683800 -343.28273 -343.28273 0.011846435 0.45206553 0.37526721 -0.79179343 -343.28273 0 1683900 -343.28273 -343.28273 0.039495281 0.022402394 0.02589816 0.070185288 -343.28273 0 1684000 -343.28273 -343.28273 -0.0031850378 -0.0079544073 -0.0037033715 0.0021026655 -343.28273 0 1684100 -343.28273 -343.28273 -0.0053395946 -0.0056187574 0.01035099 -0.020751016 -343.28273 0 1684200 -343.28273 -343.28273 -4.7894154e-06 -5.6234153e-06 6.6777372e-06 -1.5422568e-05 -343.28273 0 1684300 -343.28273 -343.28273 -6.6183671e-10 -4.584295e-09 3.0201129e-09 -4.2132807e-10 -343.28273 0 1684365 -343.28273 -343.28273 6.5764843e-09 8.4249037e-09 2.6100416e-09 8.6945077e-09 -343.28273 0 Loop time of 0.408888 on 1 procs for 931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.278594978 -343.282725413 -343.282725413 Force two-norm initial, final = 1.38297 1.64389e-11 Force max component initial, final = 1.03042 1.07632e-11 Final line search alpha, max atom move = 1 1.07632e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31685 | 0.31685 | 0.31685 | 0.0 | 77.49 Neigh | 0.025398 | 0.025398 | 0.025398 | 0.0 | 6.21 Comm | 0.01659 | 0.01659 | 0.01659 | 0.0 | 4.06 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.04 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.20 Other | | 0.04908 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684365 -343.1534 -343.1534 46.90625 -596.84985 -75.574605 813.14321 -343.1534 0 1684400 -343.15801 -343.15801 -76.315495 -0.286237 -100.57481 -128.08543 -343.15801 0 1684500 -343.15822 -343.15822 19.690536 35.467307 27.25275 -3.6484478 -343.15822 0 1684600 -343.15824 -343.15824 2.4177713 2.2610817 2.1003117 2.8919207 -343.15824 0 1684700 -343.15824 -343.15824 0.09497074 0.16919228 0.2769321 -0.16121216 -343.15824 0 1684800 -343.15824 -343.15824 0.033888585 -0.11013567 0.031461135 0.18034029 -343.15824 0 1684900 -343.15824 -343.15824 0.044875447 0.15141843 -0.06569959 0.048907505 -343.15824 0 1685000 -343.15824 -343.15824 0.082700276 0.11720142 0.028966886 0.10193252 -343.15824 0 1685100 -343.15824 -343.15824 0.0073591587 0.0046972699 0.0019656918 0.015414514 -343.15824 0 1685200 -343.15824 -343.15824 6.4189918e-06 0.00014115888 -0.00017907114 5.7169241e-05 -343.15824 0 1685294 -343.15824 -343.15824 1.9025569e-06 -1.4718519e-05 3.2110683e-05 -1.1684494e-05 -343.15824 0 Loop time of 0.421407 on 1 procs for 929 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.153395234 -343.158242686 -343.158242686 Force two-norm initial, final = 1.28195 4.62597e-08 Force max component initial, final = 1.00714 3.97689e-08 Final line search alpha, max atom move = 1 3.97689e-08 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.324 | 0.324 | 0.324 | 0.0 | 76.89 Neigh | 0.029939 | 0.029939 | 0.029939 | 0.0 | 7.10 Comm | 0.017402 | 0.017402 | 0.017402 | 0.0 | 4.13 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.06 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.20 Other | | 0.04898 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 130 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 : 1685294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685294 -343.04768 -343.04768 134.87483 -395.24422 -40.458467 840.32717 -343.04768 0 1685300 -343.05107 -343.05107 -168.38897 59.150726 -798.55541 234.23778 -343.05107 0 1685400 -343.0525 -343.0525 -3.9277301 -1.4281629 -3.2447746 -7.1102528 -343.0525 0 1685500 -343.05255 -343.05255 -1.3032415 0.3306557 0.27856932 -4.5189496 -343.05255 0 1685600 -343.05256 -343.05256 -0.030911312 -0.0099385365 -0.15366116 0.070865763 -343.05256 0 1685700 -343.05256 -343.05256 -0.27372616 -0.2974833 -0.37974111 -0.14395407 -343.05256 0 1685800 -343.05256 -343.05256 -0.088331499 -0.057639782 -0.10361853 -0.10373618 -343.05256 0 1685900 -343.05256 -343.05256 -0.089152907 -0.10778931 -0.13292224 -0.026747168 -343.05256 0 1686000 -343.05256 -343.05256 0.062219679 0.054784027 0.062741261 0.06913375 -343.05256 0 1686100 -343.05256 -343.05256 -0.0041087033 -0.011897282 -0.0015216945 0.001092867 -343.05256 0 1686200 -343.05256 -343.05256 -9.2247026e-06 9.4078216e-07 -8.0738556e-05 5.2123666e-05 -343.05256 0 1686290 -343.05256 -343.05256 -3.7912093e-08 2.4168268e-07 2.271116e-09 -3.5769007e-07 -343.05256 0 Loop time of 0.452283 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.047680098 -343.052558054 -343.052558054 Force two-norm initial, final = 1.18406 7.33955e-10 Force max component initial, final = 1.04089 4.42945e-10 Final line search alpha, max atom move = 1 4.42945e-10 Iterations, force evaluations = 996 1991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34911 | 0.34911 | 0.34911 | 0.0 | 77.19 Neigh | 0.031697 | 0.031697 | 0.031697 | 0.0 | 7.01 Comm | 0.018494 | 0.018494 | 0.018494 | 0.0 | 4.09 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.04 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.18 Other | | 0.05195 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686290 -342.96371 -342.96371 173.19979 -260.49089 -14.266237 794.35649 -342.96371 0 1686300 -342.96699 -342.96699 2.6538595 7.5760956 13.939321 -13.553839 -342.96699 0 1686400 -342.96793 -342.96793 -2.2277811 -1.5417668 -1.3400238 -3.8015527 -342.96793 0 1686500 -342.96796 -342.96796 -0.17249244 -0.21890306 -0.45897565 0.16040138 -342.96796 0 1686600 -342.96796 -342.96796 -0.78887235 -1.3748699 -0.43455252 -0.55719467 -342.96796 0 1686700 -342.96796 -342.96796 0.0014934328 -0.016701056 0.01738644 0.0037949144 -342.96796 0 1686800 -342.96796 -342.96796 0.00029006564 0.00042439057 0.00057828211 -0.00013247577 -342.96796 0 1686900 -342.96796 -342.96796 4.4930498e-05 4.814571e-05 2.7444895e-05 5.9200888e-05 -342.96796 0 1687000 -342.96796 -342.96796 3.7964591e-08 -8.9341863e-07 -7.6260585e-07 1.7699183e-06 -342.96796 0 1687100 -342.96796 -342.96796 2.2993861e-09 5.8806124e-09 -1.8911594e-09 2.9087052e-09 -342.96796 0 1687175 -342.96796 -342.96796 5.4313056e-09 1.1536176e-12 1.0284624e-08 6.0081387e-09 -342.96796 0 Loop time of 0.376822 on 1 procs for 885 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 = -342.963714928 -342.967964898 -342.967964898 Force two-norm initial, final = 1.06765 1.49766e-11 Force max component initial, final = 0.984124 1.27434e-11 Final line search alpha, max atom move = 1 1.27434e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29517 | 0.29517 | 0.29517 | 0.0 | 78.33 Neigh | 0.02278 | 0.02278 | 0.02278 | 0.0 | 6.05 Comm | 0.015116 | 0.015116 | 0.015116 | 0.0 | 4.01 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.04 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.18 Other | | 0.0429 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1687175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687175 -342.90087 -342.90087 186.32813 -147.88151 3.4278045 703.4381 -342.90087 0 1687200 -342.90386 -342.90386 19.624959 -20.772172 34.503716 45.143333 -342.90386 0 1687300 -342.90413 -342.90413 6.6095355 3.720979 12.703339 3.4042888 -342.90413 0 1687400 -342.90416 -342.90416 0.52506575 0.57719625 4.1296629 -3.1316619 -342.90416 0 1687500 -342.90416 -342.90416 0.054398166 0.029954887 0.036415288 0.096824324 -342.90416 0 1687600 -342.90416 -342.90416 -0.0054042921 0.029894162 0.010393735 -0.056500773 -342.90416 0 1687700 -342.90416 -342.90416 -0.00013040728 0.00030393412 -0.0019217272 0.0012265713 -342.90416 0 1687800 -342.90416 -342.90416 -0.00097792758 -0.0015724485 -0.0012801733 -8.1161019e-05 -342.90416 0 1687900 -342.90416 -342.90416 -1.1136619e-05 -1.0151042e-05 -1.1011107e-05 -1.2247708e-05 -342.90416 0 1687938 -342.90416 -342.90416 -1.2949401e-07 -3.894446e-07 -3.2423881e-07 3.2520137e-07 -342.90416 0 Loop time of 0.351783 on 1 procs for 763 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.900868593 -342.90416354 -342.90416354 Force two-norm initial, final = 0.919429 1.0729e-09 Force max component initial, final = 0.871671 4.82757e-10 Final line search alpha, max atom move = 1 4.82757e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26701 | 0.26701 | 0.26701 | 0.0 | 75.90 Neigh | 0.029742 | 0.029742 | 0.029742 | 0.0 | 8.45 Comm | 0.014821 | 0.014821 | 0.014821 | 0.0 | 4.21 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.06 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.19 Other | | 0.03935 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687938 -342.85682 -342.85682 166.9108 -73.701907 10.40083 564.03348 -342.85682 0 1688000 -342.85887 -342.85887 12.097219 33.634798 1.3972697 1.2595902 -342.85887 0 1688100 -342.85892 -342.85892 -4.8373638 -0.30381169 -3.5860268 -10.622253 -342.85892 0 1688200 -342.85893 -342.85893 -2.8894117 -2.0650047 -1.4373461 -5.1658842 -342.85893 0 1688300 -342.85893 -342.85893 -1.8356197 -2.6490705 -1.6686069 -1.1891817 -342.85893 0 1688400 -342.85893 -342.85893 -0.030357105 -0.059567288 0.058450023 -0.08995405 -342.85893 0 1688500 -342.85893 -342.85893 -0.0098288897 0.0032769892 -0.010056984 -0.022706674 -342.85893 0 1688600 -342.85893 -342.85893 -0.08213174 -0.16499602 -0.0028062594 -0.078592945 -342.85893 0 1688700 -342.85893 -342.85893 -0.0011547784 -0.003541691 -0.0031734305 0.0032507862 -342.85893 0 1688800 -342.85893 -342.85893 1.3153559e-06 1.5994788e-05 -9.6860153e-06 -2.3627046e-06 -342.85893 0 1688861 -342.85893 -342.85893 8.3529702e-08 3.2377608e-07 3.1653017e-07 -3.8971715e-07 -342.85893 0 Loop time of 0.383793 on 1 procs for 923 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.856816842 -342.858928081 -342.858928081 Force two-norm initial, final = 0.728351 1.05808e-09 Force max component initial, final = 0.699079 4.83002e-10 Final line search alpha, max atom move = 1 4.83002e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3007 | 0.3007 | 0.3007 | 0.0 | 78.35 Neigh | 0.023283 | 0.023283 | 0.023283 | 0.0 | 6.07 Comm | 0.015378 | 0.015378 | 0.015378 | 0.0 | 4.01 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.04 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.18 Other | | 0.04357 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1688861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688861 -342.82836 -342.82836 127.73944 -31.219884 11.59256 402.84564 -342.82836 0 1688900 -342.8294 -342.8294 -8.8460688 0.053487705 -21.218153 -5.373541 -342.8294 0 1689000 -342.82945 -342.82945 0.63371863 10.630904 -0.8446616 -7.8850866 -342.82945 0 1689100 -342.82946 -342.82946 -0.064418484 -0.30471096 0.89002179 -0.77856628 -342.82946 0 1689200 -342.82946 -342.82946 -0.56792303 -1.0739859 0.09691993 -0.72670311 -342.82946 0 1689300 -342.82946 -342.82946 -0.032630615 -0.027092383 -0.018973275 -0.051826186 -342.82946 0 1689400 -342.82946 -342.82946 -0.0011540501 -0.0042618911 0.00061971419 0.00018002663 -342.82946 0 1689500 -342.82946 -342.82946 0.0046460756 0.0046613786 0.0035709131 0.0057059351 -342.82946 0 1689546 -342.82946 -342.82946 0.0025200795 0.0028789918 0.0026249229 0.0020563238 -342.82946 0 Loop time of 0.306241 on 1 procs for 685 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 = -342.828360203 -342.829462757 -342.829462757 Force two-norm initial, final = 0.518006 5.5551e-06 Force max component initial, final = 0.499393 3.56962e-06 Final line search alpha, max atom move = 1 3.56962e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23121 | 0.23121 | 0.23121 | 0.0 | 75.50 Neigh | 0.026217 | 0.026217 | 0.026217 | 0.0 | 8.56 Comm | 0.012833 | 0.012833 | 0.012833 | 0.0 | 4.19 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.04 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.18 Other | | 0.03531 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 115 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 : 1689546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689546 -342.81321 -342.81321 79.367121 -6.9893273 9.9304361 235.16025 -342.81321 0 1689600 -342.81361 -342.81361 -13.137654 -8.8494273 -18.800486 -11.76305 -342.81361 0 1689700 -342.81362 -342.81362 -3.3022952 -2.8574228 -5.5869651 -1.4624978 -342.81362 0 1689800 -342.81362 -342.81362 -0.11018039 -0.4220444 -0.16577046 0.25727368 -342.81362 0 1689900 -342.81362 -342.81362 0.0056049086 0.013795759 -0.0079814578 0.011000424 -342.81362 0 1689962 -342.81362 -342.81362 0.00039732224 -0.013553592 -0.014879584 0.029625143 -342.81362 0 Loop time of 0.182602 on 1 procs for 416 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 = -342.81321302 -342.81362396 -342.81362396 Force two-norm initial, final = 0.302659 4.44968e-05 Force max component initial, final = 0.291561 3.67302e-05 Final line search alpha, max atom move = 1 3.67302e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13944 | 0.13944 | 0.13944 | 0.0 | 76.36 Neigh | 0.013621 | 0.013621 | 0.013621 | 0.0 | 7.46 Comm | 0.007709 | 0.007709 | 0.007709 | 0.0 | 4.22 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.04 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.19 Other | | 0.02141 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689962 -342.80979 -342.80979 20.54393 -0.049135384 2.9452604 58.735664 -342.80979 0 1690000 -342.80987 -342.80987 2.2489633 2.5285307 2.3081416 1.9102176 -342.80987 0 1690100 -342.80988 -342.80988 0.72883234 3.4799499 0.55699109 -1.8504439 -342.80988 0 1690200 -342.80988 -342.80988 -0.043265793 -0.092003239 0.076530472 -0.11432461 -342.80988 0 1690300 -342.80988 -342.80988 -0.1184924 -0.061888599 -0.13472555 -0.15886307 -342.80988 0 1690400 -342.80988 -342.80988 -0.069360975 -0.08154976 -0.060197904 -0.06633526 -342.80988 0 1690461 -342.80988 -342.80988 0.015727602 0.060917754 0.0030013839 -0.016736331 -342.80988 0 Loop time of 0.214277 on 1 procs for 499 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 = -342.809785018 -342.809876434 -342.809876434 Force two-norm initial, final = 0.0819797 8.20056e-05 Force max component initial, final = 0.0728293 7.55368e-05 Final line search alpha, max atom move = 1 7.55368e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16721 | 0.16721 | 0.16721 | 0.0 | 78.03 Neigh | 0.011575 | 0.011575 | 0.011575 | 0.0 | 5.40 Comm | 0.0089655 | 0.0089655 | 0.0089655 | 0.0 | 4.18 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.05 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.22 Other | | 0.02596 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1690461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690461 -342.8176 -342.8176 -40.901516 1.0833129 -5.6132501 -118.17461 -342.8176 0 1690500 -342.81774 -342.81774 4.8493951 0.53791726 10.801073 3.2091953 -342.81774 0 1690600 -342.81775 -342.81775 -1.3815817 -5.5083716 0.99156901 0.37205747 -342.81775 0 1690700 -342.81775 -342.81775 -0.27184194 -0.53946099 0.29386445 -0.56992929 -342.81775 0 1690800 -342.81775 -342.81775 -0.20264266 -0.31156835 -0.019261144 -0.27709848 -342.81775 0 1690900 -342.81775 -342.81775 -0.050191066 -0.11585371 -0.011048999 -0.023670484 -342.81775 0 1691000 -342.81775 -342.81775 -0.012961929 -0.0022792778 -0.053381394 0.016774885 -342.81775 0 1691047 -342.81775 -342.81775 0.007138588 -0.017462831 0.011805335 0.02707326 -342.81775 0 Loop time of 0.254248 on 1 procs for 586 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 = -342.817597718 -342.81775168 -342.81775168 Force two-norm initial, final = 0.154241 4.6538e-05 Force max component initial, final = 0.146534 3.35703e-05 Final line search alpha, max atom move = 1 3.35703e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20239 | 0.20239 | 0.20239 | 0.0 | 79.60 Neigh | 0.010221 | 0.010221 | 0.010221 | 0.0 | 4.02 Comm | 0.010015 | 0.010015 | 0.010015 | 0.0 | 3.94 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.05 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.19 Other | | 0.03103 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1691047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691047 -342.83757 -342.83757 -92.122351 14.585687 -9.6471677 -281.30557 -342.83757 0 1691100 -342.83813 -342.83813 5.0766568 3.5486827 8.8887293 2.7925585 -342.83813 0 1691200 -342.83816 -342.83816 -11.44112 -7.3238005 -9.8100905 -17.18947 -342.83816 0 1691300 -342.83816 -342.83816 -0.37137782 -0.23101125 -0.51620856 -0.36691367 -342.83816 0 1691400 -342.83816 -342.83816 1.4297492 2.8864108 0.9726842 0.43015268 -342.83816 0 1691434 -342.83816 -342.83816 0.084825579 0.065136435 0.10790547 0.081434827 -342.83816 0 Loop time of 0.182492 on 1 procs for 387 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 = -342.837574818 -342.838164635 -342.838164635 Force two-norm initial, final = 0.361487 0.000192718 Force max component initial, final = 0.348796 0.000133781 Final line search alpha, max atom move = 1 0.000133781 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13739 | 0.13739 | 0.13739 | 0.0 | 75.28 Neigh | 0.01675 | 0.01675 | 0.01675 | 0.0 | 9.18 Comm | 0.0076489 | 0.0076489 | 0.0076489 | 0.0 | 4.19 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.05 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.19 Other | | 0.02028 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1691434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691434 -342.87154 -342.87154 -132.01254 44.397097 -9.2604365 -431.17427 -342.87154 0 1691500 -342.87286 -342.87286 -25.690451 -17.993323 -21.448219 -37.629811 -342.87286 0 1691600 -342.87289 -342.87289 -0.62497412 0.21370897 -1.2671077 -0.8215236 -342.87289 0 1691700 -342.87289 -342.87289 -0.1633687 -0.34863376 -0.13130374 -0.010168583 -342.87289 0 1691800 -342.87289 -342.87289 -0.027072255 0.16092368 -0.04464423 -0.19749621 -342.87289 0 1691900 -342.87289 -342.87289 -0.015284678 0.0049974171 0.0056224935 -0.056473945 -342.87289 0 1692000 -342.87289 -342.87289 0.040871041 0.06136368 0.0077896665 0.053459775 -342.87289 0 1692100 -342.87289 -342.87289 -0.013541838 -0.03961093 -0.0071779504 0.0061633664 -342.87289 0 1692200 -342.87289 -342.87289 -3.6572237e-05 -0.00013141703 0.00011156354 -8.9863223e-05 -342.87289 0 1692300 -342.87289 -342.87289 -7.1596432e-07 -6.0146921e-07 -5.1744009e-07 -1.0289837e-06 -342.87289 0 1692400 -342.87289 -342.87289 -2.5641422e-08 4.0823036e-08 -4.1015035e-08 -7.6732268e-08 -342.87289 0 1692492 -342.87289 -342.87289 -3.6977512e-09 -5.469091e-09 -3.0398931e-09 -2.5842696e-09 -342.87289 0 Loop time of 0.470901 on 1 procs for 1058 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.871540165 -342.87289385 -342.87289385 Force two-norm initial, final = 0.555074 1.08171e-11 Force max component initial, final = 0.534564 6.77908e-12 Final line search alpha, max atom move = 1 6.77908e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37232 | 0.37232 | 0.37232 | 0.0 | 79.07 Neigh | 0.02266 | 0.02266 | 0.02266 | 0.0 | 4.81 Comm | 0.018657 | 0.018657 | 0.018657 | 0.0 | 3.96 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.05 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.20 Other | | 0.05612 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692492 -342.92196 -342.92196 -156.94945 98.620943 -5.2310745 -564.23822 -342.92196 0 1692500 -342.92369 -342.92369 47.87951 85.527424 8.6363077 49.474798 -342.92369 0 1692600 -342.9243 -342.9243 1.9889878 6.653617 19.659856 -20.34651 -342.9243 0 1692700 -342.92432 -342.92432 -0.22480463 -0.23118899 0.15581493 -0.59903984 -342.92432 0 1692800 -342.92432 -342.92432 0.16704536 0.55898827 -0.087128326 0.029276148 -342.92432 0 1692900 -342.92432 -342.92432 -0.020372042 -0.025189753 -0.024644909 -0.011281462 -342.92432 0 1693000 -342.92432 -342.92432 -0.007068734 -0.0168579 0.012021469 -0.016369771 -342.92432 0 1693100 -342.92432 -342.92432 -0.0069168616 -0.0069096586 -0.012804463 -0.001036463 -342.92432 0 1693200 -342.92432 -342.92432 -0.00095727703 0.0018953411 -0.0040802152 -0.000686957 -342.92432 0 1693300 -342.92432 -342.92432 -1.6738004e-05 6.292158e-06 -1.8328579e-05 -3.8177593e-05 -342.92432 0 1693400 -342.92432 -342.92432 -1.4893709e-08 -3.4283953e-08 -7.2838986e-09 -3.1132741e-09 -342.92432 0 1693500 -342.92432 -342.92432 -8.6011067e-10 -1.7615503e-09 6.6969445e-10 -1.4884762e-09 -342.92432 0 1693529 -342.92432 -342.92432 7.5674382e-09 6.6725465e-09 4.0239224e-10 1.5627376e-08 -342.92432 0 Loop time of 0.453604 on 1 procs for 1037 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 = -342.921963462 -342.924317828 -342.924317828 Force two-norm initial, final = 0.732581 2.12955e-11 Force max component initial, final = 0.699422 1.93727e-11 Final line search alpha, max atom move = 1 1.93727e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36102 | 0.36102 | 0.36102 | 0.0 | 79.59 Neigh | 0.019392 | 0.019392 | 0.019392 | 0.0 | 4.28 Comm | 0.017747 | 0.017747 | 0.017747 | 0.0 | 3.91 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.05 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.19 Other | | 0.05437 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1693529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693529 -342.99189 -342.99189 -158.84209 186.56692 5.4511135 -668.54429 -342.99189 0 1693600 -342.99522 -342.99522 -1.8067077 -1.1217655 -1.9696952 -2.3286625 -342.99522 0 1693700 -342.99527 -342.99527 -0.49416365 0.41030119 -1.7134961 -0.17929608 -342.99527 0 1693800 -342.99528 -342.99528 -2.829198 -1.5027785 -5.5804806 -1.4043349 -342.99528 0 1693900 -342.99528 -342.99528 0.056654166 0.058114059 0.035554794 0.076293646 -342.99528 0 1694000 -342.99528 -342.99528 -2.682687e-05 -0.0035372587 -0.0034021365 0.0068589146 -342.99528 0 1694100 -342.99528 -342.99528 1.5136791e-05 0.00038332139 -0.00020914478 -0.00012876624 -342.99528 0 1694167 -342.99528 -342.99528 9.2287895e-05 0.00013890637 0.00010609178 3.1865534e-05 -342.99528 0 Loop time of 0.27665 on 1 procs for 638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.991889598 -342.995278678 -342.995278678 Force two-norm initial, final = 0.886535 2.20543e-07 Force max component initial, final = 0.82855 1.72084e-07 Final line search alpha, max atom move = 1 1.72084e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20984 | 0.20984 | 0.20984 | 0.0 | 75.85 Neigh | 0.023454 | 0.023454 | 0.023454 | 0.0 | 8.48 Comm | 0.011457 | 0.011457 | 0.011457 | 0.0 | 4.14 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.04 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.17 Other | | 0.03134 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694167 -343.08323 -343.08323 -134.12014 303.80183 25.156168 -731.31841 -343.08323 0 1694200 -343.08705 -343.08705 17.667573 24.257749 13.728629 15.016341 -343.08705 0 1694300 -343.08738 -343.08738 9.8849017 -1.1030879 5.4003032 25.35749 -343.08738 0 1694400 -343.08739 -343.08739 -1.0249878 0.37550783 -2.1350148 -1.3154563 -343.08739 0 1694500 -343.0874 -343.0874 0.074430319 0.35487148 0.080590831 -0.21217136 -343.0874 0 1694600 -343.0874 -343.0874 0.22333295 0.073130153 0.28831665 0.30855206 -343.0874 0 1694700 -343.0874 -343.0874 -0.058902948 -0.14419977 0.050658846 -0.083167922 -343.0874 0 1694800 -343.0874 -343.0874 -0.01855967 0.044892109 0.01235677 -0.11292789 -343.0874 0 1694900 -343.0874 -343.0874 -0.0012445884 -0.00020047696 -0.00063929936 -0.002893989 -343.0874 0 1695000 -343.0874 -343.0874 -1.1833011e-06 -1.4071557e-05 7.0490754e-06 3.4725783e-06 -343.0874 0 1695100 -343.0874 -343.0874 3.6023095e-07 -1.2057376e-06 1.9560565e-06 3.3037395e-07 -343.0874 0 1695200 -343.0874 -343.0874 5.4591642e-09 8.7661276e-09 2.5600196e-09 5.0513455e-09 -343.0874 0 1695254 -343.0874 -343.0874 1.9298886e-09 1.0305153e-09 2.6457524e-09 2.113398e-09 -343.0874 0 Loop time of 0.490483 on 1 procs for 1087 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 = -343.083228532 -343.087395471 -343.087395471 Force two-norm initial, final = 1.00966 4.92051e-12 Force max component initial, final = 0.906149 3.27785e-12 Final line search alpha, max atom move = 1 3.27785e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38293 | 0.38293 | 0.38293 | 0.0 | 78.07 Neigh | 0.02729 | 0.02729 | 0.02729 | 0.0 | 5.56 Comm | 0.019841 | 0.019841 | 0.019841 | 0.0 | 4.05 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.06 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.20 Other | | 0.05916 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1695254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695254 -343.19564 -343.19564 -83.095116 448.36953 52.418129 -750.07301 -343.19564 0 1695300 -343.19997 -343.19997 -6.9314159 15.71715 16.643534 -53.154931 -343.19997 0 1695400 -343.20016 -343.20016 -5.6593377 -6.0496214 -4.4767615 -6.4516302 -343.20016 0 1695500 -343.20021 -343.20021 -0.37462893 2.0389556 -1.106283 -2.0565594 -343.20021 0 1695600 -343.20021 -343.20021 -0.0078748346 0.87411773 -1.2867102 0.388968 -343.20021 0 1695700 -343.20021 -343.20021 0.0022057486 0.012921233 3.4918501e-05 -0.006338906 -343.20021 0 1695800 -343.20021 -343.20021 0.0015049894 0.0055627195 -0.00014491276 -0.00090283845 -343.20021 0 1695900 -343.20021 -343.20021 0.00033875529 -0.0023480092 0.0014115055 0.0019527695 -343.20021 0 1696000 -343.20021 -343.20021 1.0929435e-05 2.1988194e-05 9.849653e-06 9.5045884e-07 -343.20021 0 1696100 -343.20021 -343.20021 -9.7675051e-07 -9.5599403e-07 -6.3115931e-07 -1.3430982e-06 -343.20021 0 1696200 -343.20021 -343.20021 -1.2912759e-08 -8.884138e-09 -1.5975436e-08 -1.3878702e-08 -343.20021 0 1696228 -343.20021 -343.20021 1.061465e-09 1.0029787e-08 -1.9370962e-09 -4.9082963e-09 -343.20021 0 Loop time of 0.437161 on 1 procs for 974 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.195641122 -343.200214285 -343.200214285 Force two-norm initial, final = 1.11165 1.44457e-11 Force max component initial, final = 0.929198 1.24179e-11 Final line search alpha, max atom move = 1 1.24179e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33681 | 0.33681 | 0.33681 | 0.0 | 77.04 Neigh | 0.026589 | 0.026589 | 0.026589 | 0.0 | 6.08 Comm | 0.01867 | 0.01867 | 0.01867 | 0.0 | 4.27 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.05 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.20 Other | | 0.054 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1696228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696228 -343.32583 -343.32583 16.731892 665.81944 88.428681 -704.05245 -343.32583 0 1696300 -343.33 -343.33 18.93682 -41.435264 22.394989 75.850734 -343.33 0 1696400 -343.33014 -343.33014 -0.56675788 -0.30477372 0.0045220854 -1.400022 -343.33014 0 1696500 -343.33014 -343.33014 0.11237442 -1.0590799 1.2060751 0.19012805 -343.33014 0 1696600 -343.33014 -343.33014 0.049765973 0.0065292207 0.052905531 0.089863165 -343.33014 0 1696700 -343.33014 -343.33014 0.017490876 -0.008250675 0.04903666 0.011686642 -343.33014 0 1696800 -343.33014 -343.33014 0.0067388249 -0.0089867865 0.032258361 -0.0030551001 -343.33014 0 1696900 -343.33014 -343.33014 0.017596339 0.010897053 0.024292873 0.01759909 -343.33014 0 1697000 -343.33014 -343.33014 0.00022623023 0.00031903996 0.00017541503 0.0001842357 -343.33014 0 1697062 -343.33014 -343.33014 7.075637e-08 -4.29319e-07 -6.3658832e-07 1.2781764e-06 -343.33014 0 Loop time of 0.392726 on 1 procs for 834 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.32582573 -343.330143808 -343.330143808 Force two-norm initial, final = 1.22732 3.60814e-09 Force max component initial, final = 0.872055 1.58393e-09 Final line search alpha, max atom move = 1 1.58393e-09 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29456 | 0.29456 | 0.29456 | 0.0 | 75.01 Neigh | 0.030241 | 0.030241 | 0.030241 | 0.0 | 7.70 Comm | 0.017087 | 0.017087 | 0.017087 | 0.0 | 4.35 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.20 Other | | 0.0499 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 121 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697062 -343.46502 -343.46502 110.53785 848.31038 112.08812 -628.78496 -343.46502 0 1697100 -343.46859 -343.46859 14.320182 29.018792 42.292449 -28.350694 -343.46859 0 1697200 -343.46875 -343.46875 1.3990803 0.79181647 0.51121734 2.8942071 -343.46875 0 1697300 -343.46876 -343.46876 -1.7073285 -2.7856223 -1.1018466 -1.2345166 -343.46876 0 1697400 -343.46876 -343.46876 -0.2131631 -0.24205193 -0.1809657 -0.21647167 -343.46876 0 1697500 -343.46876 -343.46876 0.15401146 0.46195029 0.070766605 -0.070682532 -343.46876 0 1697600 -343.46876 -343.46876 0.0084396325 0.019812142 0.0097463682 -0.0042396132 -343.46876 0 1697700 -343.46876 -343.46876 0.0066805449 -3.9300014e-05 0.013478188 0.0066027464 -343.46876 0 1697800 -343.46876 -343.46876 -0.0074236657 -0.006385785 -0.0076963528 -0.0081888594 -343.46876 0 1697900 -343.46876 -343.46876 8.2312791e-07 6.1507575e-07 1.0440348e-06 8.102732e-07 -343.46876 0 1698000 -343.46876 -343.46876 1.0551127e-08 9.7916405e-09 1.5673997e-08 6.187744e-09 -343.46876 0 1698012 -343.46876 -343.46876 4.8059052e-09 2.334287e-09 9.3323242e-09 2.7511043e-09 -343.46876 0 Loop time of 0.400903 on 1 procs for 950 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 = -343.465017157 -343.468763963 -343.468763963 Force two-norm initial, final = 1.33166 1.25529e-11 Force max component initial, final = 1.05069 1.15622e-11 Final line search alpha, max atom move = 1 1.15622e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30763 | 0.30763 | 0.30763 | 0.0 | 76.74 Neigh | 0.027332 | 0.027332 | 0.027332 | 0.0 | 6.82 Comm | 0.016689 | 0.016689 | 0.016689 | 0.0 | 4.16 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.05 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.19 Other | | 0.04829 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 117 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698012 -343.59845 -343.59845 93.66261 783.92705 102.81616 -605.75539 -343.59845 0 1698100 -343.60199 -343.60199 22.423919 42.817566 32.649104 -8.194913 -343.60199 0 1698200 -343.60205 -343.60205 -1.8008645 -4.6258511 0.067794244 -0.8445367 -343.60205 0 1698300 -343.60205 -343.60205 -0.16781433 -0.71934654 -0.1103074 0.32621095 -343.60205 0 1698400 -343.60205 -343.60205 0.0033902749 0.00047056641 0.0032272394 0.0064730188 -343.60205 0 1698404 -343.60205 -343.60205 0.0010386926 -0.0010893523 -0.00051138609 0.0047168162 -343.60205 0 Loop time of 0.176421 on 1 procs for 392 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.598448204 -343.602052511 -343.602052511 Force two-norm initial, final = 1.25037 1.22081e-05 Force max component initial, final = 0.971029 5.84628e-06 Final line search alpha, max atom move = 1 5.84628e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12857 | 0.12857 | 0.12857 | 0.0 | 72.88 Neigh | 0.020332 | 0.020332 | 0.020332 | 0.0 | 11.52 Comm | 0.0076463 | 0.0076463 | 0.0076463 | 0.0 | 4.33 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.04 Modify | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.17 Other | | 0.0195 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1698404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698404 -343.71575 -343.71575 -138.4707 237.03644 82.742574 -735.19113 -343.71575 0 1698500 -343.72105 -343.72105 13.127321 22.772596 -10.888017 27.497383 -343.72105 0 1698600 -343.72108 -343.72108 0.46522428 1.5519454 -3.2979223 3.1416497 -343.72108 0 1698700 -343.72108 -343.72108 -0.68050505 -0.99933807 -0.65412579 -0.38805131 -343.72108 0 1698800 -343.72108 -343.72108 0.18558538 1.5581978 -0.36311347 -0.63832814 -343.72108 0 1698900 -343.72108 -343.72108 0.044784118 -0.098158594 0.26014545 -0.027634499 -343.72108 0 1699000 -343.72108 -343.72108 -0.011704027 -0.12464032 0.04042093 0.049107309 -343.72108 0 1699100 -343.72108 -343.72108 -0.0046557685 -0.057842889 0.029746052 0.014129531 -343.72108 0 1699200 -343.72108 -343.72108 1.2090836e-05 0.00010465796 4.190871e-05 -0.00011029416 -343.72108 0 1699300 -343.72108 -343.72108 -1.7479496e-05 -2.4627211e-05 -1.2882741e-05 -1.4928536e-05 -343.72108 0 1699400 -343.72108 -343.72108 -1.845402e-08 -1.7934339e-07 -1.5962173e-07 2.8360307e-07 -343.72108 0 1699490 -343.72108 -343.72108 5.4619209e-09 6.78877e-09 4.3166282e-09 5.2803644e-09 -343.72108 0 Loop time of 0.448554 on 1 procs for 1086 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.715748123 -343.721084054 -343.721084054 Force two-norm initial, final = 0.995749 1.26182e-11 Force max component initial, final = 0.910741 8.40546e-12 Final line search alpha, max atom move = 1 8.40546e-12 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35124 | 0.35124 | 0.35124 | 0.0 | 78.30 Neigh | 0.025021 | 0.025021 | 0.025021 | 0.0 | 5.58 Comm | 0.018157 | 0.018157 | 0.018157 | 0.0 | 4.05 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.05 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.20 Other | | 0.05302 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1699490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699490 -343.82008 -343.82008 -434.61414 -487.67714 93.557135 -909.72242 -343.82008 0 1699500 -343.82626 -343.82626 74.109038 92.13416 89.642151 40.550802 -343.82626 0 1699600 -343.82813 -343.82813 -22.034797 -7.5510077 -25.316477 -33.236907 -343.82813 0 1699700 -343.82816 -343.82816 0.47912229 0.30806839 0.60082654 0.52847193 -343.82816 0 1699800 -343.82816 -343.82816 -0.16926445 -0.18251102 -0.25024988 -0.075032442 -343.82816 0 1699900 -343.82816 -343.82816 -0.097340163 -0.046942823 -0.025131228 -0.21994644 -343.82816 0 1699985 -343.82816 -343.82816 0.0056255868 0.0088350044 2.7203952e-05 0.0080145521 -343.82816 0 Loop time of 0.23651 on 1 procs for 495 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.820081856 -343.828164095 -343.828164095 Force two-norm initial, final = 1.32241 3.35607e-05 Force max component initial, final = 1.1268 1.09412e-05 Final line search alpha, max atom move = 1 1.09412e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17143 | 0.17143 | 0.17143 | 0.0 | 72.48 Neigh | 0.027374 | 0.027374 | 0.027374 | 0.0 | 11.57 Comm | 0.010449 | 0.010449 | 0.010449 | 0.0 | 4.42 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.06 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.19 Other | | 0.02668 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699985 -343.9134 -343.9134 -567.98894 -898.49766 134.32576 -939.79493 -343.9134 0 1700000 -343.92118 -343.92118 93.972027 310.94213 186.34515 -215.37119 -343.92118 0 1700100 -343.92221 -343.92221 -41.866222 -28.666826 -4.8499962 -92.081843 -343.92221 0 1700200 -343.92224 -343.92224 -0.68278588 -5.8097247 2.5190522 1.2423148 -343.92224 0 1700300 -343.92224 -343.92224 0.85225259 0.35041201 0.05012407 2.1562217 -343.92224 0 1700400 -343.92225 -343.92225 -0.19942056 0.2117682 -0.49071882 -0.31931107 -343.92225 0 1700500 -343.92225 -343.92225 -0.10755026 -0.0089101255 -0.27248103 -0.041259618 -343.92225 0 1700600 -343.92225 -343.92225 -0.1332015 0.065889247 -0.11749036 -0.34800338 -343.92225 0 1700700 -343.92225 -343.92225 -0.025625342 0.006691918 -0.040799118 -0.042768825 -343.92225 0 1700800 -343.92225 -343.92225 -0.0062520708 0.021182607 -0.047025655 0.0070868353 -343.92225 0 1700900 -343.92225 -343.92225 -0.0039400105 -0.013537213 -0.0065025149 0.0082196965 -343.92225 0 1701000 -343.92225 -343.92225 -0.0031836241 -0.005542387 -0.0012247781 -0.0027837073 -343.92225 0 1701070 -343.92225 -343.92225 5.3424828e-07 6.6744568e-06 1.4751305e-06 -6.5468424e-06 -343.92225 0 Loop time of 0.530981 on 1 procs for 1085 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.913398751 -343.922245361 -343.922245361 Force two-norm initial, final = 1.65176 1.52507e-07 Force max component initial, final = 1.16358 3.35382e-08 Final line search alpha, max atom move = 1 3.35382e-08 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40845 | 0.40845 | 0.40845 | 0.0 | 76.92 Neigh | 0.033931 | 0.033931 | 0.033931 | 0.0 | 6.39 Comm | 0.022245 | 0.022245 | 0.022245 | 0.0 | 4.19 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.05 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.18 Other | | 0.06511 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 148 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701070 -343.98597 -343.98597 -489.63312 -894.65558 191.86684 -766.11063 -343.98597 0 1701100 -343.99167 -343.99167 -28.588171 -10.809335 -29.65381 -45.301369 -343.99167 0 1701200 -343.99215 -343.99215 -67.537644 -42.03784 -102.35079 -58.2243 -343.99215 0 1701300 -343.99218 -343.99218 4.2378718 6.4939389 -2.3131918 8.5328682 -343.99218 0 1701400 -343.99218 -343.99218 0.53306795 0.94361593 0.06490604 0.59068189 -343.99218 0 1701500 -343.99218 -343.99218 0.2992747 0.27057842 0.34219202 0.28505365 -343.99218 0 1701600 -343.99218 -343.99218 0.032222541 0.11689499 0.022303147 -0.042530512 -343.99218 0 1701700 -343.99218 -343.99218 0.21093677 0.25350817 0.28124234 0.098059797 -343.99218 0 1701800 -343.99218 -343.99218 0.33246723 0.40163648 0.70583896 -0.11007375 -343.99218 0 1701900 -343.99218 -343.99218 0.0050584853 0.0080287904 0.004271773 0.0028748924 -343.99218 0 1702000 -343.99218 -343.99218 0.0052411497 0.0047449805 0.0080356694 0.0029427993 -343.99218 0 1702099 -343.99218 -343.99218 -0.0030551874 -0.0033560896 -0.0039810039 -0.0018284686 -343.99218 0 Loop time of 0.504819 on 1 procs for 1029 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 = -343.985966203 -343.992180324 -343.992180324 Force two-norm initial, final = 1.50207 8.21579e-06 Force max component initial, final = 1.10716 4.92186e-06 Final line search alpha, max atom move = 1 4.92186e-06 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38562 | 0.38562 | 0.38562 | 0.0 | 76.39 Neigh | 0.032179 | 0.032179 | 0.032179 | 0.0 | 6.37 Comm | 0.021925 | 0.021925 | 0.021925 | 0.0 | 4.34 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.05 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.21 Other | | 0.06379 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 119 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702099 -344.02701 -344.02701 -251.80883 -660.16142 287.19199 -382.45706 -344.02701 0 1702100 -344.02728 -344.02728 246.83273 3.4105913 513.67373 223.41386 -344.02728 0 1702200 -344.0295 -344.0295 -5.730185 -8.2007369 -7.564162 -1.4256561 -344.0295 0 1702300 -344.02952 -344.02952 -0.24654488 -1.7868167 2.9112013 -1.8640192 -344.02952 0 1702400 -344.02952 -344.02952 -1.3578063 -2.5786563 0.010909999 -1.5056727 -344.02952 0 1702500 -344.02952 -344.02952 -0.032250029 -0.23741695 -0.16516159 0.30582845 -344.02952 0 1702600 -344.02952 -344.02952 -0.027504666 0.0067218977 -0.065032953 -0.024202943 -344.02952 0 1702700 -344.02952 -344.02952 -0.02880109 -0.053090831 0.018423608 -0.051736048 -344.02952 0 1702800 -344.02952 -344.02952 -0.044788848 -0.026203362 -0.082271883 -0.025891297 -344.02952 0 1702900 -344.02952 -344.02952 0.0017698785 0.0024337202 0.00098905932 0.001886856 -344.02952 0 1703000 -344.02952 -344.02952 -2.8292671e-08 5.8644185e-07 7.1466638e-07 -1.3859862e-06 -344.02952 0 1703100 -344.02952 -344.02952 2.641466e-08 1.9208846e-07 -7.5014526e-08 -3.782995e-08 -344.02952 0 1703165 -344.02952 -344.02952 1.2806031e-10 3.0978992e-09 7.630341e-10 -3.4767524e-09 -344.02952 0 Loop time of 0.607713 on 1 procs for 1066 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.027010294 -344.029523438 -344.029523438 Force two-norm initial, final = 1.02208 6.98036e-12 Force max component initial, final = 0.816645 4.30066e-12 Final line search alpha, max atom move = 1 4.30066e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49096 | 0.49096 | 0.49096 | 0.0 | 80.79 Neigh | 0.019727 | 0.019727 | 0.019727 | 0.0 | 3.25 Comm | 0.029263 | 0.029263 | 0.029263 | 0.0 | 4.82 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.04 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.18 Other | | 0.06649 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 1703165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703165 -344.0338 -344.0338 39.890363 -352.39893 394.35914 77.710882 -344.0338 0 1703200 -344.03462 -344.03462 12.840449 14.874227 12.266536 11.380585 -344.03462 0 1703300 -344.03466 -344.03466 -2.3429748 2.7325066 -7.1463592 -2.6150717 -344.03466 0 1703400 -344.03466 -344.03466 0.5361443 0.46917415 0.48109557 0.65816316 -344.03466 0 1703500 -344.03466 -344.03466 -0.04217652 -0.041365994 -0.036350125 -0.04881344 -344.03466 0 1703600 -344.03466 -344.03466 -0.006950986 -0.0011187154 -0.013950348 -0.0057838948 -344.03466 0 1703700 -344.03466 -344.03466 2.0066794e-05 5.2280888e-05 5.2777328e-05 -4.4857835e-05 -344.03466 0 1703800 -344.03466 -344.03466 2.3090751e-06 3.5897709e-06 3.7895828e-06 -4.5212832e-07 -344.03466 0 1703871 -344.03466 -344.03466 9.6291362e-08 1.0160007e-07 8.23779e-08 1.0489611e-07 -344.03466 0 Loop time of 0.590115 on 1 procs for 706 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.033801959 -344.034664879 -344.034664879 Force two-norm initial, final = 0.668289 2.61553e-10 Force max component initial, final = 0.487742 1.29734e-10 Final line search alpha, max atom move = 1 1.29734e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49279 | 0.49279 | 0.49279 | 0.0 | 83.51 Neigh | 0.026818 | 0.026818 | 0.026818 | 0.0 | 4.54 Comm | 0.012714 | 0.012714 | 0.012714 | 0.0 | 2.15 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.10 Other | | 0.0571 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1703871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703871 -344.01206 -344.01206 243.07771 -133.1229 472.05641 390.29962 -344.01206 0 1703900 -344.01354 -344.01354 -11.077323 -8.1738695 -5.0843133 -19.973786 -344.01354 0 1704000 -344.01363 -344.01363 -2.2143948 -3.6531414 -1.6943093 -1.2957338 -344.01363 0 1704100 -344.01364 -344.01364 0.38001015 0.39898554 0.38039774 0.36064717 -344.01364 0 1704200 -344.01364 -344.01364 0.38549359 -0.037090217 0.63357487 0.55999612 -344.01364 0 1704300 -344.01364 -344.01364 -0.23772821 -0.28617992 -0.10352585 -0.32347885 -344.01364 0 1704400 -344.01364 -344.01364 -0.036659398 0.035160771 -0.11931439 -0.025824578 -344.01364 0 1704500 -344.01364 -344.01364 -0.037716416 -0.045063512 -0.12819324 0.060107502 -344.01364 0 1704600 -344.01364 -344.01364 -0.062795645 -0.040513427 -0.074274189 -0.073599319 -344.01364 0 1704700 -344.01364 -344.01364 -0.0046965742 -0.0078257518 0.00011238261 -0.0063763533 -344.01364 0 1704721 -344.01364 -344.01364 0.00034805302 0.00079870228 -7.0572671e-05 0.00031602945 -344.01364 0 Loop time of 0.590249 on 1 procs for 850 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 = -344.01205728 -344.013638138 -344.013638138 Force two-norm initial, final = 0.789527 2.12016e-06 Force max component initial, final = 0.583858 9.88406e-07 Final line search alpha, max atom move = 1 9.88406e-07 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45746 | 0.45746 | 0.45746 | 0.0 | 77.50 Neigh | 0.034489 | 0.034489 | 0.034489 | 0.0 | 5.84 Comm | 0.01823 | 0.01823 | 0.01823 | 0.0 | 3.09 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.15 Other | | 0.079 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704721 -344.04646 -344.04646 -258.00454 -105.9464 -266.20658 -401.86065 -344.04646 0 1704800 -344.04799 -344.04799 -2.4432022 -3.1644367 -5.2143975 1.0492274 -344.04799 0 1704900 -344.04802 -344.04802 -3.4798356 2.0756469 -6.4898826 -6.025271 -344.04802 0 1705000 -344.04802 -344.04802 0.1807281 -0.075989817 0.42200144 0.19617269 -344.04802 0 1705100 -344.04802 -344.04802 -0.019278414 0.37242725 -0.12705527 -0.30320722 -344.04802 0 1705200 -344.04802 -344.04802 -0.0017253114 -0.025102731 0.010293529 0.0096332671 -344.04802 0 1705300 -344.04802 -344.04802 0.049842951 0.029938428 0.076192727 0.043397698 -344.04802 0 1705358 -344.04802 -344.04802 0.00023644825 0.010379651 -0.0017953967 -0.0078749092 -344.04802 0 Loop time of 0.373044 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 = -344.046462363 -344.048017531 -344.048017531 Force two-norm initial, final = 0.627396 2.09835e-05 Force max component initial, final = 0.497132 1.28369e-05 Final line search alpha, max atom move = 1 1.28369e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28156 | 0.28156 | 0.28156 | 0.0 | 75.48 Neigh | 0.029618 | 0.029618 | 0.029618 | 0.0 | 7.94 Comm | 0.015212 | 0.015212 | 0.015212 | 0.0 | 4.08 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.04 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.19 Other | | 0.04578 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705358 -344.01008 -344.01008 274.99848 -93.49369 478.31843 440.17071 -344.01008 0 1705400 -344.01173 -344.01173 19.64416 9.980816 40.525978 8.4256844 -344.01173 0 1705500 -344.01182 -344.01182 6.6262206 3.3381258 7.6782753 8.8622608 -344.01182 0 1705600 -344.01182 -344.01182 0.23721035 0.3491316 0.46522895 -0.10272948 -344.01182 0 1705700 -344.01182 -344.01182 0.03322356 -0.0491552 0.12313719 0.025688686 -344.01182 0 1705800 -344.01182 -344.01182 0.010027875 0.028332298 0.025353037 -0.023601709 -344.01182 0 1705900 -344.01182 -344.01182 0.00056982805 0.00059134835 0.0009400384 0.0001780974 -344.01182 0 1706000 -344.01182 -344.01182 1.198869e-06 7.2935059e-08 7.8381675e-07 2.7398552e-06 -344.01182 0 1706003 -344.01182 -344.01182 -1.6916701e-06 -1.2078938e-06 -1.9047249e-06 -1.9623916e-06 -344.01182 0 Loop time of 0.331565 on 1 procs for 645 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 = -344.01008453 -344.011822046 -344.011822046 Force two-norm initial, final = 0.827078 4.1921e-09 Force max component initial, final = 0.591593 2.42722e-09 Final line search alpha, max atom move = 1 2.42722e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24887 | 0.24887 | 0.24887 | 0.0 | 75.06 Neigh | 0.026044 | 0.026044 | 0.026044 | 0.0 | 7.85 Comm | 0.014167 | 0.014167 | 0.014167 | 0.0 | 4.27 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.05 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.19 Other | | 0.0417 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1706003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706003 -343.95769 -343.95769 326.92776 -64.472039 528.90215 516.35316 -343.95769 0 1706100 -343.95986 -343.95986 9.0382927 12.80605 4.0820529 10.226775 -343.95986 0 1706200 -343.95989 -343.95989 -0.91076778 -2.1047324 -0.20120564 -0.4263653 -343.95989 0 1706300 -343.95989 -343.95989 0.39346224 0.15339811 0.80174676 0.22524186 -343.95989 0 1706400 -343.95989 -343.95989 0.0087324826 -0.046058445 0.042329043 0.029926849 -343.95989 0 1706500 -343.95989 -343.95989 -8.4175174e-06 -0.00038935022 0.00023927814 0.00012481953 -343.95989 0 1706600 -343.95989 -343.95989 2.1821596e-06 1.4480009e-05 -8.9723387e-06 1.0388085e-06 -343.95989 0 1706700 -343.95989 -343.95989 -2.2821957e-06 -2.3609287e-06 -1.1815436e-06 -3.3041149e-06 -343.95989 0 1706800 -343.95989 -343.95989 -4.7963355e-09 1.052488e-08 2.2922468e-08 -4.7836354e-08 -343.95989 0 1706900 -343.95989 -343.95989 -1.7368517e-09 -5.7540887e-09 4.0623349e-09 -3.5188013e-09 -343.95989 0 1706919 -343.95989 -343.95989 8.084288e-10 4.6673719e-10 1.3032536e-09 6.5529568e-10 -343.95989 0 Loop time of 0.685432 on 1 procs for 916 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.957686504 -343.959889087 -343.959889087 Force two-norm initial, final = 0.934762 2.10843e-12 Force max component initial, final = 0.654297 1.61207e-12 Final line search alpha, max atom move = 1 1.61207e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51505 | 0.51505 | 0.51505 | 0.0 | 75.14 Neigh | 0.027406 | 0.027406 | 0.027406 | 0.0 | 4.00 Comm | 0.02061 | 0.02061 | 0.02061 | 0.0 | 3.01 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.03 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.14 Other | | 0.1211 | | | 17.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1706919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706919 -343.89524 -343.89524 341.16431 -57.48589 542.91037 538.06845 -343.89524 0 1707000 -343.8975 -343.8975 5.8474062 33.8777 -12.511347 -3.824135 -343.8975 0 1707100 -343.89755 -343.89755 1.5846321 0.3323641 3.6324773 0.78905483 -343.89755 0 1707200 -343.89756 -343.89756 0.80533698 0.30974024 0.59345348 1.5128172 -343.89756 0 1707300 -343.89756 -343.89756 -0.00019898107 -0.054925574 0.020305309 0.034023322 -343.89756 0 1707400 -343.89756 -343.89756 1.7240289e-05 0.00031759373 -0.001373595 0.0011077222 -343.89756 0 1707500 -343.89756 -343.89756 7.8541117e-05 0.00014977505 4.8631863e-05 3.7216433e-05 -343.89756 0 1707516 -343.89756 -343.89756 -0.00023611349 -0.00032618725 -0.00017825561 -0.0002038976 -343.89756 0 Loop time of 0.461852 on 1 procs for 597 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.895237234 -343.897557054 -343.897557054 Force two-norm initial, final = 0.965309 5.25184e-07 Force max component initial, final = 0.6718 4.03849e-07 Final line search alpha, max atom move = 1 4.03849e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31662 | 0.31662 | 0.31662 | 0.0 | 68.55 Neigh | 0.071136 | 0.071136 | 0.071136 | 0.0 | 15.40 Comm | 0.014755 | 0.014755 | 0.014755 | 0.0 | 3.19 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.14 Other | | 0.05859 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 135 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 : 1707516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707516 -343.83104 -343.83104 291.55555 -96.327044 485.38047 485.61322 -343.83104 0 1707600 -343.83293 -343.83293 -5.7177028 -13.473267 -12.147397 8.4675551 -343.83293 0 1707700 -343.83296 -343.83296 -0.30629902 -1.3796305 0.83130226 -0.37056885 -343.83296 0 1707800 -343.83296 -343.83296 0.26444849 0.43421513 -0.039457669 0.39858801 -343.83296 0 1707900 -343.83296 -343.83296 0.040344091 -0.092967795 0.10497939 0.10902068 -343.83296 0 1708000 -343.83296 -343.83296 0.002226506 0.0026503192 0.00076220225 0.0032669966 -343.83296 0 1708100 -343.83296 -343.83296 4.1882943e-05 2.1557123e-05 6.3043981e-06 9.7787309e-05 -343.83296 0 1708116 -343.83296 -343.83296 1.8030015e-06 2.7077959e-06 -0.00013626842 0.00013896963 -343.83296 0 Loop time of 0.501485 on 1 procs for 600 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.831041931 -343.832957749 -343.832957749 Force two-norm initial, final = 0.872501 2.72407e-07 Force max component initial, final = 0.601069 1.72023e-07 Final line search alpha, max atom move = 1 1.72023e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39868 | 0.39868 | 0.39868 | 0.0 | 79.50 Neigh | 0.020559 | 0.020559 | 0.020559 | 0.0 | 4.10 Comm | 0.02514 | 0.02514 | 0.02514 | 0.0 | 5.01 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.13 Other | | 0.05634 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1708116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708116 -343.77518 -343.77518 227.01105 -117.71131 400.01567 398.72878 -343.77518 0 1708200 -343.77646 -343.77646 -10.217085 -5.5140835 -9.3593824 -15.777789 -343.77646 0 1708300 -343.77648 -343.77648 0.00888107 0.3063043 0.25899492 -0.53865601 -343.77648 0 1708400 -343.77648 -343.77648 0.61910913 0.62340955 0.71019384 0.523724 -343.77648 0 1708500 -343.77648 -343.77648 0.085138586 0.36208258 -0.83790892 0.7312421 -343.77648 0 1708600 -343.77648 -343.77648 -0.0081192969 0.0050446498 0.023443323 -0.052845863 -343.77648 0 1708700 -343.77648 -343.77648 0.0049323488 -0.0114929 0.0014509819 0.024838965 -343.77648 0 1708800 -343.77648 -343.77648 -0.0025922412 -0.010576066 -0.0073172123 0.010116555 -343.77648 0 1708900 -343.77648 -343.77648 0.0027949164 0.0052286043 -0.00020081454 0.0033569595 -343.77648 0 1709000 -343.77648 -343.77648 4.8082732e-07 3.281215e-05 -4.5043514e-05 1.3673845e-05 -343.77648 0 1709100 -343.77648 -343.77648 -5.1605365e-08 1.7163966e-07 -5.8490136e-07 2.584456e-07 -343.77648 0 1709200 -343.77648 -343.77648 -7.4118377e-09 -5.177331e-09 -1.7438301e-08 3.8011941e-10 -343.77648 0 1709262 -343.77648 -343.77648 -1.4157031e-09 -1.1440802e-09 -9.1049799e-10 -2.1925311e-09 -343.77648 0 Loop time of 0.584945 on 1 procs for 1146 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 = -343.775180499 -343.776478999 -343.776478999 Force two-norm initial, final = 0.724965 3.89708e-12 Force max component initial, final = 0.49525 2.71469e-12 Final line search alpha, max atom move = 1 2.71469e-12 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45713 | 0.45713 | 0.45713 | 0.0 | 78.15 Neigh | 0.025304 | 0.025304 | 0.025304 | 0.0 | 4.33 Comm | 0.023996 | 0.023996 | 0.023996 | 0.0 | 4.10 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.04 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.20 Other | | 0.0771 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1709262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709262 -343.73609 -343.73609 193.43891 -66.729729 325.48631 321.56015 -343.73609 0 1709300 -343.73686 -343.73686 -19.078089 -25.264545 -18.511929 -13.457793 -343.73686 0 1709400 -343.7369 -343.7369 -0.54266586 4.0276037 -4.6959164 -0.95968482 -343.7369 0 1709500 -343.7369 -343.7369 -1.4355884 -2.1496557 -0.10877527 -2.0483342 -343.7369 0 1709600 -343.7369 -343.7369 -0.1633827 0.17938595 -0.37390671 -0.29562734 -343.7369 0 1709700 -343.7369 -343.7369 0.021131499 0.021677335 0.08258809 -0.040870927 -343.7369 0 1709800 -343.7369 -343.7369 0.017432218 0.060092328 -0.048903307 0.041107632 -343.7369 0 1709857 -343.7369 -343.7369 -0.011225654 -0.0077360784 -0.017505795 -0.0084350877 -343.7369 0 Loop time of 0.347989 on 1 procs for 595 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.736090056 -343.736897388 -343.736897388 Force two-norm initial, final = 0.580318 3.77917e-05 Force max component initial, final = 0.403066 2.16777e-05 Final line search alpha, max atom move = 1 2.16777e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27675 | 0.27675 | 0.27675 | 0.0 | 79.53 Neigh | 0.017266 | 0.017266 | 0.017266 | 0.0 | 4.96 Comm | 0.012914 | 0.012914 | 0.012914 | 0.0 | 3.71 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.04 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.18 Other | | 0.04029 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1709857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709857 -343.71786 -343.71786 132.70832 -8.360549 191.15728 215.32822 -343.71786 0 1709900 -343.7182 -343.7182 -14.42915 -9.8357397 -21.762224 -11.689487 -343.7182 0 1710000 -343.71822 -343.71822 -0.76690215 0.83477143 -0.54339509 -2.5920828 -343.71822 0 1710100 -343.71822 -343.71822 -0.16123989 0.14434865 -0.46948754 -0.15858077 -343.71822 0 1710200 -343.71822 -343.71822 0.019331283 0.030599481 0.010897261 0.016497109 -343.71822 0 1710300 -343.71822 -343.71822 0.0033466014 0.0019025561 0.0037157072 0.0044215409 -343.71822 0 1710341 -343.71822 -343.71822 -0.0044477294 -0.0066749738 -0.0015638454 -0.005104369 -343.71822 0 Loop time of 0.262738 on 1 procs for 484 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.717856494 -343.718223524 -343.718223524 Force two-norm initial, final = 0.362234 1.06025e-05 Force max component initial, final = 0.266703 8.26908e-06 Final line search alpha, max atom move = 1 8.26908e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19487 | 0.19487 | 0.19487 | 0.0 | 74.17 Neigh | 0.014879 | 0.014879 | 0.014879 | 0.0 | 5.66 Comm | 0.0099232 | 0.0099232 | 0.0099232 | 0.0 | 3.78 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.04 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.18 Other | | 0.0425 | | | 16.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1710341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710341 -343.72089 -343.72089 3.2124088 -1.6770142 -40.944113 52.258354 -343.72089 0 1710400 -343.72099 -343.72099 -2.9079869 -0.25338111 -3.4656714 -5.0049083 -343.72099 0 1710500 -343.721 -343.721 -4.3754427 -2.140835 -5.0534899 -5.9320031 -343.721 0 1710600 -343.721 -343.721 -0.2221228 -0.38601859 -0.067106569 -0.21324324 -343.721 0 1710700 -343.721 -343.721 0.00028371696 -0.0016880536 -0.00058551115 0.0031247156 -343.721 0 1710800 -343.721 -343.721 0.00010942142 0.00015830417 9.8220671e-05 7.1739414e-05 -343.721 0 1710898 -343.721 -343.721 4.5073575e-06 -4.328466e-06 -1.3613056e-06 1.9211844e-05 -343.721 0 Loop time of 0.524918 on 1 procs for 557 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.720890894 -343.720999188 -343.720999188 Force two-norm initial, final = 0.0897423 2.45415e-08 Force max component initial, final = 0.0647348 2.37975e-08 Final line search alpha, max atom move = 1 2.37975e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37737 | 0.37737 | 0.37737 | 0.0 | 71.89 Neigh | 0.044011 | 0.044011 | 0.044011 | 0.0 | 8.38 Comm | 0.026074 | 0.026074 | 0.026074 | 0.0 | 4.97 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.10 Other | | 0.07683 | | | 14.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1710898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710898 -343.74479 -343.74479 -101.72061 23.25347 -239.9994 -88.415915 -343.74479 0 1710900 -343.74482 -343.74482 -39.253709 -39.393519 -35.826616 -42.54099 -343.74482 0 1711000 -343.74504 -343.74504 -1.4697824 -3.049223 -0.26150242 -1.0986218 -343.74504 0 1711100 -343.74504 -343.74504 -1.0940465 -1.3809506 -0.60231669 -1.2988723 -343.74504 0 1711200 -343.74504 -343.74504 -0.066824379 -0.069335581 -0.06399269 -0.067144865 -343.74504 0 1711300 -343.74504 -343.74504 0.042792352 0.03815929 0.014437227 0.07578054 -343.74504 0 1711400 -343.74504 -343.74504 0.0012358701 0.0023444929 0.00042496192 0.00093815547 -343.74504 0 1711500 -343.74504 -343.74504 2.7640252e-05 2.6358771e-05 4.2046872e-05 1.4515112e-05 -343.74504 0 1711600 -343.74504 -343.74504 7.6962545e-07 7.2125378e-07 8.0786539e-07 7.7975717e-07 -343.74504 0 1711692 -343.74504 -343.74504 -4.4445707e-08 -6.008852e-08 -3.7943771e-08 -3.530483e-08 -343.74504 0 Loop time of 0.749549 on 1 procs for 794 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.744785196 -343.74503827 -343.74503827 Force two-norm initial, final = 0.323437 1.07077e-10 Force max component initial, final = 0.297297 7.44197e-11 Final line search alpha, max atom move = 1 7.44197e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61876 | 0.61876 | 0.61876 | 0.0 | 82.55 Neigh | 0.0071993 | 0.0071993 | 0.0071993 | 0.0 | 0.96 Comm | 0.027246 | 0.027246 | 0.027246 | 0.0 | 3.64 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.11 Other | | 0.09541 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1711692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711692 -343.78778 -343.78778 -158.71009 65.990365 -352.80228 -189.31837 -343.78778 0 1711700 -343.78829 -343.78829 11.890331 42.957997 9.6845791 -16.971584 -343.78829 0 1711800 -343.78839 -343.78839 1.8840359 2.0839128 0.83026188 2.7379332 -343.78839 0 1711900 -343.7884 -343.7884 -0.31406029 -0.39442334 -0.33890328 -0.20885424 -343.7884 0 1712000 -343.7884 -343.7884 -0.14036641 -0.25536959 -0.033617068 -0.13211256 -343.7884 0 1712100 -343.7884 -343.7884 -0.062722255 0.14691599 -0.17634646 -0.15873629 -343.7884 0 1712200 -343.7884 -343.7884 0.00011152591 0.00013308924 0.00093136843 -0.00072987995 -343.7884 0 1712221 -343.7884 -343.7884 -0.00045973838 -0.0013296043 -0.00026172479 0.000212114 -343.7884 0 Loop time of 0.28102 on 1 procs for 529 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 = -343.787777083 -343.788396524 -343.788396524 Force two-norm initial, final = 0.510859 1.8832e-06 Force max component initial, final = 0.436983 1.64633e-06 Final line search alpha, max atom move = 1 1.64633e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22111 | 0.22111 | 0.22111 | 0.0 | 78.68 Neigh | 0.011405 | 0.011405 | 0.011405 | 0.0 | 4.06 Comm | 0.011017 | 0.011017 | 0.011017 | 0.0 | 3.92 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.05 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.19 Other | | 0.03681 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1712221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712221 -343.84414 -343.84414 -215.11867 71.732235 -437.17713 -279.91113 -343.84414 0 1712300 -343.8452 -343.8452 -11.233788 -13.052061 -12.257576 -8.3917271 -343.8452 0 1712400 -343.84521 -343.84521 -0.48780262 0.1450709 -0.28288184 -1.3255969 -343.84521 0 1712500 -343.84521 -343.84521 -0.042738772 -0.0043050901 -0.039649152 -0.084262073 -343.84521 0 1712600 -343.84521 -343.84521 0.010644578 0.076015846 -0.030406779 -0.013675333 -343.84521 0 1712700 -343.84521 -343.84521 -0.010369341 -0.016712634 -0.0133032 -0.0010921877 -343.84521 0 1712800 -343.84521 -343.84521 0.00010394059 0.0014623292 -0.00022381171 -0.00092669575 -343.84521 0 1712900 -343.84521 -343.84521 5.6372812e-07 -7.4617653e-06 6.1429372e-06 3.0100125e-06 -343.84521 0 1712985 -343.84521 -343.84521 -1.1061414e-07 -1.2954203e-07 -9.0299891e-08 -1.120005e-07 -343.84521 0 Loop time of 0.368172 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.844140928 -343.845211605 -343.845211605 Force two-norm initial, final = 0.660487 3.08782e-10 Force max component initial, final = 0.541403 1.60361e-10 Final line search alpha, max atom move = 1 1.60361e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29006 | 0.29006 | 0.29006 | 0.0 | 78.79 Neigh | 0.015397 | 0.015397 | 0.015397 | 0.0 | 4.18 Comm | 0.014583 | 0.014583 | 0.014583 | 0.0 | 3.96 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.04 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.20 Other | | 0.04725 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1712985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712985 -343.90383 -343.90383 -282.07491 29.003439 -512.15147 -363.07669 -343.90383 0 1713000 -343.90528 -343.90528 -22.061982 -47.956267 -10.664509 -7.5651693 -343.90528 0 1713100 -343.90537 -343.90537 -0.16755444 4.7729574 -10.691297 5.4156762 -343.90537 0 1713200 -343.90538 -343.90538 -0.039564699 -0.30385016 -0.33967484 0.5248309 -343.90538 0 1713300 -343.90538 -343.90538 0.049148636 0.06253923 0.026513413 0.058393265 -343.90538 0 1713400 -343.90538 -343.90538 -4.3186848e-05 0.00029254397 0.00026135877 -0.00068346328 -343.90538 0 1713500 -343.90538 -343.90538 3.1423077e-09 3.7956409e-08 5.0404819e-08 -7.8934306e-08 -343.90538 0 1713572 -343.90538 -343.90538 7.8643026e-10 -2.0329183e-11 -2.4158539e-10 2.6212054e-09 -343.90538 0 Loop time of 0.38143 on 1 procs for 587 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.903829104 -343.905376871 -343.905376871 Force two-norm initial, final = 0.792426 5.95674e-12 Force max component initial, final = 0.634129 3.24491e-12 Final line search alpha, max atom move = 1 3.24491e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25985 | 0.25985 | 0.25985 | 0.0 | 68.12 Neigh | 0.034458 | 0.034458 | 0.034458 | 0.0 | 9.03 Comm | 0.013057 | 0.013057 | 0.013057 | 0.0 | 3.42 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.17 Other | | 0.0733 | | | 19.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1713572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713572 -343.95786 -343.95786 -291.32162 25.56451 -516.75374 -382.77564 -343.95786 0 1713600 -343.95943 -343.95943 -56.327036 -46.114942 -87.034976 -35.83119 -343.95943 0 1713700 -343.95948 -343.95948 -2.999024 -13.850623 1.0116002 3.841951 -343.95948 0 1713800 -343.95949 -343.95949 1.1586895 0.90173579 0.92678858 1.6475441 -343.95949 0 1713900 -343.95949 -343.95949 0.22599096 -0.079464131 -0.12331061 0.88074761 -343.95949 0 1714000 -343.95949 -343.95949 -0.15366092 -0.16225811 -0.031629828 -0.26709482 -343.95949 0 1714100 -343.95949 -343.95949 -0.08576212 -0.13910061 -0.060364215 -0.057821532 -343.95949 0 1714200 -343.95949 -343.95949 -0.031882474 -0.07471907 -0.09518226 0.074253907 -343.95949 0 1714300 -343.95949 -343.95949 0.011397653 0.0093490758 0.017771081 0.0070728011 -343.95949 0 1714400 -343.95949 -343.95949 0.0010861719 0.00065921073 0.0016705907 0.00092871432 -343.95949 0 1714449 -343.95949 -343.95949 -2.1680915e-06 3.4864636e-06 -7.7642893e-06 -2.2264488e-06 -343.95949 0 Loop time of 0.572318 on 1 procs for 877 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.957864534 -343.959489652 -343.959489652 Force two-norm initial, final = 0.811378 1.51252e-08 Force max component initial, final = 0.639676 9.61284e-09 Final line search alpha, max atom move = 1 9.61284e-09 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46556 | 0.46556 | 0.46556 | 0.0 | 81.35 Neigh | 0.020095 | 0.020095 | 0.020095 | 0.0 | 3.51 Comm | 0.018318 | 0.018318 | 0.018318 | 0.0 | 3.20 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.04 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.16 Other | | 0.0672 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 65 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714449 -343.99976 -343.99976 -247.46445 64.646019 -462.92034 -344.11903 -343.99976 0 1714500 -344.00106 -344.00106 17.782023 16.079973 18.673357 18.592738 -344.00106 0 1714600 -344.00108 -344.00108 -2.1838752 -1.9159939 -4.3415657 -0.29406598 -344.00108 0 1714700 -344.00108 -344.00108 0.042010877 -0.12593421 0.072409393 0.17955745 -344.00108 0 1714800 -344.00108 -344.00108 0.031593465 0.042731319 0.020843139 0.031205936 -344.00108 0 1714900 -344.00108 -344.00108 -0.00039069102 0.0063252228 0.0087960449 -0.016293341 -344.00108 0 1715000 -344.00108 -344.00108 -0.003877157 -0.0040000327 -0.0020784712 -0.005552967 -344.00108 0 1715100 -344.00108 -344.00108 -0.00010625779 -0.00043845976 -0.00023914119 0.00035882756 -344.00108 0 1715200 -344.00108 -344.00108 -2.0700725e-06 -2.1708728e-06 -1.8436495e-06 -2.1956953e-06 -344.00108 0 1715277 -344.00108 -344.00108 -8.4449268e-08 -5.520883e-08 -8.9372885e-08 -1.0876609e-07 -344.00108 0 Loop time of 0.44979 on 1 procs for 828 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 = -343.999757471 -344.001075597 -344.001075597 Force two-norm initial, final = 0.731129 1.87456e-10 Force max component initial, final = 0.572904 1.3459e-10 Final line search alpha, max atom move = 1 1.3459e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36273 | 0.36273 | 0.36273 | 0.0 | 80.64 Neigh | 0.011456 | 0.011456 | 0.011456 | 0.0 | 2.55 Comm | 0.01707 | 0.01707 | 0.01707 | 0.0 | 3.80 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.04 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.22 Other | | 0.05736 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1715277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715277 -344.02507 -344.02507 -201.03305 95.140123 -411.17916 -287.06012 -344.02507 0 1715300 -344.02596 -344.02596 -5.9019992 -54.470519 3.3801329 33.384389 -344.02596 0 1715400 -344.026 -344.026 -0.75571561 -0.93673557 -0.28472455 -1.0456867 -344.026 0 1715500 -344.026 -344.026 -0.10049308 -1.2168901 0.4801068 0.43530411 -344.026 0 1715600 -344.026 -344.026 0.00026755945 0.016692553 0.00081845093 -0.016708326 -344.026 0 1715700 -344.026 -344.026 2.0813401e-07 -2.6537388e-05 -1.1697138e-05 3.8858928e-05 -344.026 0 1715797 -344.026 -344.026 -1.8151177e-08 6.8716421e-07 -8.0763978e-07 6.6022042e-08 -344.026 0 Loop time of 0.274255 on 1 procs for 520 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 = -344.025066153 -344.026003921 -344.026003921 Force two-norm initial, final = 0.641196 1.32457e-09 Force max component initial, final = 0.50877 9.99533e-10 Final line search alpha, max atom move = 1 9.99533e-10 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21517 | 0.21517 | 0.21517 | 0.0 | 78.45 Neigh | 0.013544 | 0.013544 | 0.013544 | 0.0 | 4.94 Comm | 0.010556 | 0.010556 | 0.010556 | 0.0 | 3.85 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.04 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.20 Other | | 0.03432 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1715797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715797 -344.03032 -344.03032 -105.87047 203.09381 -356.23443 -164.47079 -344.03032 0 1715800 -344.03047 -344.03047 -28.355334 -46.94425 -16.282391 -21.839361 -344.03047 0 1715900 -344.0308 -344.0308 1.2653916 1.4950591 1.5438931 0.75722257 -344.0308 0 1716000 -344.0308 -344.0308 -2.2980809 -2.5008574 -2.1465126 -2.2468728 -344.0308 0 1716100 -344.0308 -344.0308 0.0043079823 0.0022893812 -0.015938678 0.026573244 -344.0308 0 1716200 -344.0308 -344.0308 8.5363254e-05 0.00076706861 0.00065106461 -0.0011620435 -344.0308 0 1716300 -344.0308 -344.0308 4.5084823e-06 -6.0677641e-06 1.1895088e-05 7.6981232e-06 -344.0308 0 1716400 -344.0308 -344.0308 -2.7572514e-07 -1.8524953e-07 -3.9102576e-07 -2.5090013e-07 -344.0308 0 1716500 -344.0308 -344.0308 -1.5575623e-09 9.4746636e-10 -1.5349128e-09 -4.0852404e-09 -344.0308 0 1716594 -344.0308 -344.0308 3.6254214e-09 4.0514838e-09 1.3335172e-09 5.4912632e-09 -344.0308 0 Loop time of 0.543769 on 1 procs for 797 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.030323736 -344.030799518 -344.030799518 Force two-norm initial, final = 0.551146 8.66035e-12 Force max component initial, final = 0.440714 6.79323e-12 Final line search alpha, max atom move = 1 6.79323e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42949 | 0.42949 | 0.42949 | 0.0 | 78.98 Neigh | 0.010296 | 0.010296 | 0.010296 | 0.0 | 1.89 Comm | 0.034225 | 0.034225 | 0.034225 | 0.0 | 6.29 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.15 Other | | 0.06879 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1716594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716594 -344.01039 -344.01039 119.75697 480.28505 -279.32579 158.31164 -344.01039 0 1716600 -344.01132 -344.01132 52.608599 88.579972 101.55825 -32.312429 -344.01132 0 1716700 -344.01145 -344.01145 2.127357 1.8300096 -3.1143922 7.6664536 -344.01145 0 1716800 -344.01146 -344.01146 -3.949655 -2.5166132 -4.8285509 -4.503801 -344.01146 0 1716900 -344.01146 -344.01146 -0.026882524 0.038355881 -0.0040437161 -0.11495974 -344.01146 0 1717000 -344.01146 -344.01146 1.1132466e-05 4.7872036e-05 4.510209e-05 -5.957673e-05 -344.01146 0 1717080 -344.01146 -344.01146 2.2439393e-06 1.9979862e-06 1.4225886e-06 3.3112432e-06 -344.01146 0 Loop time of 0.269936 on 1 procs for 486 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 = -344.01038864 -344.011460868 -344.011460868 Force two-norm initial, final = 0.724202 5.31454e-09 Force max component initial, final = 0.594131 4.09639e-09 Final line search alpha, max atom move = 1 4.09639e-09 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20805 | 0.20805 | 0.20805 | 0.0 | 77.07 Neigh | 0.016782 | 0.016782 | 0.016782 | 0.0 | 6.22 Comm | 0.010705 | 0.010705 | 0.010705 | 0.0 | 3.97 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.04 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.19 Other | | 0.03378 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1717080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717080 -343.96011 -343.96011 393.02811 804.05036 -201.83038 576.86435 -343.96011 0 1717100 -343.96354 -343.96354 -15.611511 -15.985471 -29.844024 -1.0050395 -343.96354 0 1717200 -343.96376 -343.96376 -4.4679541 -3.3763673 0.10464109 -10.132136 -343.96376 0 1717300 -343.96376 -343.96376 -0.36471883 0.81934018 -1.9544428 0.040946137 -343.96376 0 1717400 -343.96377 -343.96377 0.41364751 0.47999062 0.36334814 0.39760376 -343.96377 0 1717500 -343.96377 -343.96377 -0.0029348311 0.010167946 -0.027045072 0.0080726334 -343.96377 0 1717573 -343.96377 -343.96377 7.047041e-05 7.5743047e-05 8.309938e-05 5.2568804e-05 -343.96377 0 Loop time of 0.402553 on 1 procs for 493 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.960109504 -343.963766596 -343.963766596 Force two-norm initial, final = 1.27177 1.65784e-07 Force max component initial, final = 0.994717 1.02882e-07 Final line search alpha, max atom move = 1 1.02882e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29273 | 0.29273 | 0.29273 | 0.0 | 72.72 Neigh | 0.030127 | 0.030127 | 0.030127 | 0.0 | 7.48 Comm | 0.01195 | 0.01195 | 0.01195 | 0.0 | 2.97 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.13 Other | | 0.06711 | | | 16.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 99 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717573 -343.87961 -343.87961 575.16284 973.5671 -140.44257 892.36398 -343.87961 0 1717600 -343.88647 -343.88647 -47.39183 -39.333759 -17.711877 -85.129855 -343.88647 0 1717700 -343.88682 -343.88682 15.935502 19.064692 5.5439987 23.197816 -343.88682 0 1717800 -343.88683 -343.88683 -1.2913404 -4.1281216 1.579934 -1.3258336 -343.88683 0 1717900 -343.88683 -343.88683 0.035503021 -0.085930485 0.23730022 -0.044860671 -343.88683 0 1718000 -343.88683 -343.88683 -0.0027446606 0.051690684 -0.043050807 -0.01687386 -343.88683 0 1718100 -343.88683 -343.88683 -0.0065766419 -0.0092009083 -0.016182211 0.005653194 -343.88683 0 1718200 -343.88683 -343.88683 0.0011561377 0.00011933081 0.003441158 -9.2075704e-05 -343.88683 0 1718271 -343.88683 -343.88683 -0.00013425547 0.005119945 -0.0031509245 -0.0023717869 -343.88683 0 Loop time of 0.591764 on 1 procs for 698 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.879612124 -343.886830834 -343.886830834 Force two-norm initial, final = 1.67875 8.28485e-06 Force max component initial, final = 1.20475 6.33385e-06 Final line search alpha, max atom move = 1 6.33385e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42021 | 0.42021 | 0.42021 | 0.0 | 71.01 Neigh | 0.075913 | 0.075913 | 0.075913 | 0.0 | 12.83 Comm | 0.016047 | 0.016047 | 0.016047 | 0.0 | 2.71 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.13 Other | | 0.07861 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2508 ave 2508 max 2508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1718271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718271 -343.7784 -343.7784 616.40732 893.55544 -95.425179 1051.0917 -343.7784 0 1718300 -343.78729 -343.78729 63.206832 30.216747 10.139348 149.2644 -343.78729 0 1718400 -343.78776 -343.78776 4.7092248 3.8363162 10.544493 -0.25313436 -343.78776 0 1718500 -343.78779 -343.78779 0.43599944 0.46770209 0.33399406 0.50630216 -343.78779 0 1718600 -343.78779 -343.78779 0.20946888 0.23804792 0.17327212 0.21708659 -343.78779 0 1718700 -343.78779 -343.78779 -0.0099793459 -0.0055969614 -0.012268383 -0.012072694 -343.78779 0 1718729 -343.78779 -343.78779 0.0023248689 0.025708127 0.00070786131 -0.019441381 -343.78779 0 Loop time of 0.273968 on 1 procs for 458 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 = -343.778402174 -343.787791891 -343.787791891 Force two-norm initial, final = 1.75639 4.00057e-05 Force max component initial, final = 1.30122 3.18214e-05 Final line search alpha, max atom move = 1 3.18214e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19279 | 0.19279 | 0.19279 | 0.0 | 70.37 Neigh | 0.038023 | 0.038023 | 0.038023 | 0.0 | 13.88 Comm | 0.011842 | 0.011842 | 0.011842 | 0.0 | 4.32 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.06 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.18 Other | | 0.03066 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 128 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718729 -343.66643 -343.66643 376.50857 286.66215 -89.595004 932.45855 -343.66643 0 1718800 -343.67358 -343.67358 27.107124 11.876547 48.921454 20.523371 -343.67358 0 1718900 -343.67375 -343.67375 -5.8213196 -1.8912583 -8.7095281 -6.8631725 -343.67375 0 1719000 -343.67375 -343.67375 2.0258568 3.0375818 -0.66413979 3.7041285 -343.67375 0 1719100 -343.67375 -343.67375 -0.059948988 -0.093835472 -0.032909423 -0.05310207 -343.67375 0 1719200 -343.67375 -343.67375 -0.0082037891 -0.0035044287 0.009744391 -0.03085133 -343.67375 0 1719300 -343.67375 -343.67375 -0.00071134372 0.010107794 -0.020850369 0.0086085436 -343.67375 0 1719400 -343.67375 -343.67375 0.0025628007 0.0027894344 0.0036958188 0.0012031489 -343.67375 0 1719500 -343.67375 -343.67375 -1.5365026e-05 7.6326213e-05 3.8965771e-05 -0.00016138706 -343.67375 0 1719600 -343.67375 -343.67375 4.1488257e-07 -7.8238983e-07 1.8632179e-06 1.6381964e-07 -343.67375 0 1719700 -343.67375 -343.67375 -2.6616128e-09 -3.2347189e-09 -3.1470774e-09 -1.6030422e-09 -343.67375 0 1719782 -343.67375 -343.67375 -9.5560801e-10 -9.9866187e-10 -1.0076076e-09 -8.6055457e-10 -343.67375 0 Loop time of 0.850551 on 1 procs for 1053 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.666431039 -343.673753854 -343.673753854 Force two-norm initial, final = 1.2626 2.71037e-12 Force max component initial, final = 1.15491 1.24854e-12 Final line search alpha, max atom move = 1 1.24854e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64827 | 0.64827 | 0.64827 | 0.0 | 76.22 Neigh | 0.041185 | 0.041185 | 0.041185 | 0.0 | 4.84 Comm | 0.041132 | 0.041132 | 0.041132 | 0.0 | 4.84 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.12 Other | | 0.1187 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719782 -343.54051 -343.54051 9.637866 -544.9651 -114.31565 688.19435 -343.54051 0 1719800 -343.5443 -343.5443 -11.516206 -12.636972 -23.874806 1.9631586 -343.5443 0 1719900 -343.54466 -343.54466 3.2176208 2.9255635 2.7511394 3.9761595 -343.54466 0 1720000 -343.54468 -343.54468 -1.0874634 -0.029059072 1.3381444 -4.5714754 -343.54468 0 1720100 -343.54469 -343.54469 -0.57810308 -0.6236982 0.059216929 -1.169828 -343.54469 0 1720200 -343.54469 -343.54469 -0.015389976 -0.017476261 -0.0068303629 -0.021863303 -343.54469 0 1720300 -343.54469 -343.54469 9.0793806e-05 -0.00013187233 -4.789164e-06 0.00040904291 -343.54469 0 1720400 -343.54469 -343.54469 3.9850894e-05 5.9298993e-05 3.5293564e-05 2.4960126e-05 -343.54469 0 1720456 -343.54469 -343.54469 2.2637322e-05 1.9962173e-05 2.3234698e-05 2.4715095e-05 -343.54469 0 Loop time of 0.31483 on 1 procs for 674 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 = -343.540509028 -343.544685257 -343.544685257 Force two-norm initial, final = 1.126 5.6067e-08 Force max component initial, final = 0.852614 3.06055e-08 Final line search alpha, max atom move = 1 3.06055e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23731 | 0.23731 | 0.23731 | 0.0 | 75.38 Neigh | 0.027784 | 0.027784 | 0.027784 | 0.0 | 8.83 Comm | 0.012863 | 0.012863 | 0.012863 | 0.0 | 4.09 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.04 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.19 Other | | 0.03614 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720456 -343.40113 -343.40113 -170.16423 -974.0221 -135.17445 598.70385 -343.40113 0 1720500 -343.40433 -343.40433 -38.411448 6.1735318 -83.903764 -37.504112 -343.40433 0 1720600 -343.40446 -343.40446 14.293112 20.632758 24.124755 -1.878176 -343.40446 0 1720700 -343.40447 -343.40447 0.038262917 0.20989169 -0.37183075 0.27672781 -343.40447 0 1720800 -343.40447 -343.40447 0.10499989 0.010790022 0.37000969 -0.065800034 -343.40447 0 1720900 -343.40447 -343.40447 -0.0010880839 -0.00056212181 0.0015522012 -0.004254331 -343.40447 0 1721000 -343.40447 -343.40447 -0.0054436123 -0.0057451822 -0.003495297 -0.0070903579 -343.40447 0 1721100 -343.40447 -343.40447 -0.00033446844 -0.00054012086 0.0018469071 -0.0023101915 -343.40447 0 1721200 -343.40447 -343.40447 -1.1738407e-07 -2.9020479e-06 -1.2785318e-05 1.5335213e-05 -343.40447 0 1721300 -343.40447 -343.40447 7.4710786e-09 -4.8974522e-08 7.2922678e-08 -1.5349195e-09 -343.40447 0 1721400 -343.40447 -343.40447 -5.0475059e-09 -8.4928008e-09 -1.1237173e-08 4.5874557e-09 -343.40447 0 1721413 -343.40447 -343.40447 3.7223524e-09 1.0352483e-09 1.8607071e-09 8.2711017e-09 -343.40447 0 Loop time of 0.438264 on 1 procs for 957 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 = -343.401130955 -343.404467741 -343.404467741 Force two-norm initial, final = 1.44191 1.24215e-11 Force max component initial, final = 1.2067 1.024e-11 Final line search alpha, max atom move = 1 1.024e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33581 | 0.33581 | 0.33581 | 0.0 | 76.62 Neigh | 0.031517 | 0.031517 | 0.031517 | 0.0 | 7.19 Comm | 0.017723 | 0.017723 | 0.017723 | 0.0 | 4.04 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.05 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.19 Other | | 0.0522 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1721413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721413 -343.26122 -343.26122 -85.286735 -855.58681 -116.73786 716.46447 -343.26122 0 1721500 -343.26537 -343.26537 -41.576687 -10.824828 -54.284234 -59.620999 -343.26537 0 1721600 -343.26541 -343.26541 -0.31363405 -1.1213532 -3.4431161 3.6235672 -343.26541 0 1721700 -343.26541 -343.26541 0.0076391406 0.1981457 0.64147705 -0.81670533 -343.26541 0 1721800 -343.26541 -343.26541 0.058909571 0.215384 -0.062803513 0.024148229 -343.26541 0 1721900 -343.26541 -343.26541 0.064771894 0.063930678 0.12917195 0.0012130521 -343.26541 0 1721949 -343.26541 -343.26541 -0.0023798454 -0.013486232 0.010201139 -0.0038544433 -343.26541 0 Loop time of 0.264165 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 = -343.261219448 -343.265407896 -343.265407896 Force two-norm initial, final = 1.41137 2.29679e-05 Force max component initial, final = 1.05979 1.67173e-05 Final line search alpha, max atom move = 1 1.67173e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19376 | 0.19376 | 0.19376 | 0.0 | 73.35 Neigh | 0.029445 | 0.029445 | 0.029445 | 0.0 | 11.15 Comm | 0.010917 | 0.010917 | 0.010917 | 0.0 | 4.13 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.04 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.18 Other | | 0.02947 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 114 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721949 -343.13427 -343.13427 59.672456 -591.14939 -70.610036 840.77679 -343.13427 0 1722000 -343.1392 -343.1392 -50.445922 -62.040445 -53.975976 -35.321346 -343.1392 0 1722100 -343.13939 -343.13939 -28.699031 -51.027063 -23.0606 -12.009429 -343.13939 0 1722200 -343.13939 -343.13939 0.86725785 1.3127493 2.0939585 -0.80493421 -343.13939 0 1722300 -343.13939 -343.13939 0.38126118 0.26714257 0.43761953 0.43902145 -343.13939 0 1722400 -343.13939 -343.13939 0.47018018 0.40964816 0.31512702 0.68576535 -343.13939 0 1722500 -343.13939 -343.13939 0.19608955 0.15350934 0.067302424 0.36745688 -343.13939 0 1722600 -343.13939 -343.13939 -0.0055096826 -0.008860947 -0.0097383408 0.00207024 -343.13939 0 1722700 -343.13939 -343.13939 -0.00040185433 -0.00040546651 -0.00038220019 -0.00041789628 -343.13939 0 1722800 -343.13939 -343.13939 -8.6801755e-08 -5.8367172e-07 2.7556514e-07 4.7701309e-08 -343.13939 0 1722827 -343.13939 -343.13939 7.4909341e-08 -1.8986695e-08 -1.0766825e-07 3.5138297e-07 -343.13939 0 Loop time of 0.485263 on 1 procs for 878 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.134265283 -343.139393045 -343.139393045 Force two-norm initial, final = 1.3065 4.67461e-10 Force max component initial, final = 1.04138 4.35048e-10 Final line search alpha, max atom move = 1 4.35048e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38537 | 0.38537 | 0.38537 | 0.0 | 79.41 Neigh | 0.022519 | 0.022519 | 0.022519 | 0.0 | 4.64 Comm | 0.015002 | 0.015002 | 0.015002 | 0.0 | 3.09 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.03 Modify | 0.010396 | 0.010396 | 0.010396 | 0.0 | 2.14 Other | | 0.05181 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1722827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722827 -343.02818 -343.02818 151.94403 -383.86834 -31.754901 871.45534 -343.02818 0 1722900 -343.03328 -343.03328 -74.936569 -66.030342 6.7383257 -165.51769 -343.03328 0 1723000 -343.03341 -343.03341 -0.022138055 -6.0051111 4.0152492 1.9234478 -343.03341 0 1723100 -343.03341 -343.03341 0.23127695 0.49628404 0.57528728 -0.37774048 -343.03341 0 1723200 -343.03341 -343.03341 -0.65923577 -0.51830563 -1.0472832 -0.41211853 -343.03341 0 1723300 -343.03341 -343.03341 -0.059731726 -0.19283972 0.087169932 -0.073525387 -343.03341 0 1723325 -343.03341 -343.03341 0.028927989 0.0090444891 0.012762966 0.064976511 -343.03341 0 Loop time of 0.436705 on 1 procs for 498 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.028178615 -343.033408894 -343.033408894 Force two-norm initial, final = 1.21443 9.2493e-05 Force max component initial, final = 1.07949 8.04672e-05 Final line search alpha, max atom move = 1 8.04672e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3214 | 0.3214 | 0.3214 | 0.0 | 73.60 Neigh | 0.026415 | 0.026415 | 0.026415 | 0.0 | 6.05 Comm | 0.020228 | 0.020228 | 0.020228 | 0.0 | 4.63 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.10 Other | | 0.06811 | | | 15.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1723325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723325 -342.9454 -342.9454 185.15347 -251.35819 -5.8939876 812.71259 -342.9454 0 1723400 -342.94972 -342.94972 -6.9558259 -18.835353 12.87622 -14.908345 -342.94972 0 1723500 -342.94983 -342.94983 -4.7013777 -9.8745521 4.5074882 -8.7370691 -342.94983 0 1723600 -342.94984 -342.94984 0.96441626 1.6130053 -0.27793167 1.5581752 -342.94984 0 1723700 -342.94984 -342.94984 0.13309415 0.53169294 -0.19693409 0.064523585 -342.94984 0 1723800 -342.94984 -342.94984 -0.094038317 -0.29808358 0.18321244 -0.16724381 -342.94984 0 1723900 -342.94984 -342.94984 0.063441056 0.029103337 0.082671209 0.078548622 -342.94984 0 1724000 -342.94984 -342.94984 -0.047019716 -0.067523678 -0.032816013 -0.040719458 -342.94984 0 1724100 -342.94984 -342.94984 0.00024852343 0.00025748236 0.00022151179 0.00026657613 -342.94984 0 1724200 -342.94984 -342.94984 7.3947323e-07 1.2227632e-06 1.9180965e-07 8.0384682e-07 -342.94984 0 1724256 -342.94984 -342.94984 -1.7838646e-08 -2.5850058e-08 -2.0099108e-08 -7.5667723e-09 -342.94984 0 Loop time of 0.512294 on 1 procs for 931 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.945402567 -342.949838082 -342.949838082 Force two-norm initial, final = 1.08664 4.37095e-11 Force max component initial, final = 1.00692 3.20419e-11 Final line search alpha, max atom move = 1 3.20419e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40804 | 0.40804 | 0.40804 | 0.0 | 79.65 Neigh | 0.02922 | 0.02922 | 0.02922 | 0.0 | 5.70 Comm | 0.018726 | 0.018726 | 0.018726 | 0.0 | 3.66 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.04 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.18 Other | | 0.05517 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724256 -342.88434 -342.88434 191.64665 -143.4886 10.119745 708.30881 -342.88434 0 1724300 -342.8875 -342.8875 -52.590876 -123.95759 -30.921012 -2.8940279 -342.8875 0 1724400 -342.88762 -342.88762 -0.47382748 5.8136876 6.4207481 -13.655918 -342.88762 0 1724500 -342.88766 -342.88766 0.24182231 0.70199555 0.25155203 -0.22808066 -342.88766 0 1724600 -342.88766 -342.88766 -0.18804007 -0.18660878 -0.1536846 -0.22382682 -342.88766 0 1724700 -342.88766 -342.88766 0.03873348 0.0013826204 0.043725742 0.071092078 -342.88766 0 1724800 -342.88766 -342.88766 -0.0065264949 -0.025331689 0.017899236 -0.012147032 -342.88766 0 1724900 -342.88766 -342.88766 -6.7743805e-05 -0.0001176039 4.1618416e-05 -0.00012724593 -342.88766 0 1725000 -342.88766 -342.88766 1.9792881e-06 1.5252494e-06 1.5423173e-06 2.8702976e-06 -342.88766 0 1725098 -342.88766 -342.88766 -1.1710149e-09 -3.6450799e-10 -5.2069467e-10 -2.627842e-09 -342.88766 0 Loop time of 0.52255 on 1 procs for 842 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.884338433 -342.88765704 -342.88765704 Force two-norm initial, final = 0.924519 4.68135e-12 Force max component initial, final = 0.877763 3.25623e-12 Final line search alpha, max atom move = 1 3.25623e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40947 | 0.40947 | 0.40947 | 0.0 | 78.36 Neigh | 0.034178 | 0.034178 | 0.034178 | 0.0 | 6.54 Comm | 0.017065 | 0.017065 | 0.017065 | 0.0 | 3.27 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.16 Other | | 0.0609 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1725098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725098 -342.84184 -342.84184 172.26153 -67.266017 16.715123 567.33547 -342.84184 0 1725100 -342.84201 -342.84201 -59.678081 -40.922276 -25.363602 -112.74836 -342.84201 0 1725200 -342.84393 -342.84393 -10.901055 -2.43877 -0.39725233 -29.867143 -342.84393 0 1725300 -342.84395 -342.84395 1.4944572 2.098011 2.1709769 0.21438373 -342.84395 0 1725400 -342.84395 -342.84395 -0.10341826 -0.3891119 0.016642104 0.062215018 -342.84395 0 1725500 -342.84395 -342.84395 0.0014403244 0.014145938 0.00041376917 -0.010238734 -342.84395 0 1725600 -342.84395 -342.84395 -0.022974062 -0.033398706 -0.019129274 -0.016394207 -342.84395 0 1725700 -342.84395 -342.84395 -0.0018282353 0.0014182279 -0.0011599745 -0.0057429593 -342.84395 0 1725800 -342.84395 -342.84395 -0.00061466037 0.00077122358 -0.0019906077 -0.000624597 -342.84395 0 1725900 -342.84395 -342.84395 3.5232321e-06 -1.1996479e-05 1.7358659e-05 5.207517e-06 -342.84395 0 1726000 -342.84395 -342.84395 7.1270513e-08 8.0130167e-08 5.3489397e-08 8.0191976e-08 -342.84395 0 1726100 -342.84395 -342.84395 -7.5079227e-09 -4.2282701e-08 4.6102747e-09 1.5148658e-08 -342.84395 0 1726181 -342.84395 -342.84395 4.9264589e-10 4.5839637e-09 -2.1160399e-09 -9.8998615e-10 -342.84395 0 Loop time of 0.614231 on 1 procs for 1083 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.841839368 -342.843947212 -342.843947212 Force two-norm initial, final = 0.731615 6.59009e-12 Force max component initial, final = 0.70322 5.68339e-12 Final line search alpha, max atom move = 1 5.68339e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46868 | 0.46868 | 0.46868 | 0.0 | 76.30 Neigh | 0.045441 | 0.045441 | 0.045441 | 0.0 | 7.40 Comm | 0.02885 | 0.02885 | 0.02885 | 0.0 | 4.70 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.03 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.15 Other | | 0.07011 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726181 -342.8145 -342.8145 136.88226 -19.447181 18.282229 411.81174 -342.8145 0 1726200 -342.8155 -342.8155 -11.756983 -11.252263 -14.113065 -9.9056218 -342.8155 0 1726300 -342.81562 -342.81562 13.267509 34.877971 15.128477 -10.203921 -342.81562 0 1726400 -342.81563 -342.81563 0.00038199098 -0.18856197 -0.285794 0.47550194 -342.81563 0 1726500 -342.81564 -342.81564 -0.095943772 -0.1986166 0.0029881099 -0.092202822 -342.81564 0 1726600 -342.81564 -342.81564 -0.0069319344 -0.056058776 -0.0047827466 0.04004572 -342.81564 0 1726700 -342.81564 -342.81564 0.00069247247 0.00028068783 0.0020358323 -0.0002391027 -342.81564 0 1726800 -342.81564 -342.81564 -9.1951592e-05 -0.00041822851 -0.00044556901 0.00058794274 -342.81564 0 1726900 -342.81564 -342.81564 8.5253658e-07 1.0375542e-06 3.04651e-07 1.2154045e-06 -342.81564 0 1726955 -342.81564 -342.81564 -1.6953703e-08 -6.8869616e-08 1.8860969e-08 -8.5246306e-10 -342.81564 0 Loop time of 0.526832 on 1 procs for 774 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.814500899 -342.815635335 -342.815635335 Force two-norm initial, final = 0.52878 1.48523e-10 Force max component initial, final = 0.510545 8.53966e-11 Final line search alpha, max atom move = 1 8.53966e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37029 | 0.37029 | 0.37029 | 0.0 | 70.29 Neigh | 0.075848 | 0.075848 | 0.075848 | 0.0 | 14.40 Comm | 0.023975 | 0.023975 | 0.023975 | 0.0 | 4.55 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.13 Other | | 0.05589 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 96 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726955 -342.79998 -342.79998 86.21107 2.0578947 14.428912 242.1464 -342.79998 0 1727000 -342.80039 -342.80039 -2.9336852 -4.1368806 -4.0282142 -0.63596086 -342.80039 0 1727100 -342.80041 -342.80041 -0.082893297 -0.016618377 -0.18923834 -0.042823171 -342.80041 0 1727200 -342.80041 -342.80041 -0.068353958 -0.69167876 -0.011086541 0.49770343 -342.80041 0 1727300 -342.80041 -342.80041 0.026971729 0.043994704 -0.069118948 0.10603943 -342.80041 0 1727400 -342.80041 -342.80041 0.0035437387 0.0053996008 0.0027571208 0.0024744946 -342.80041 0 1727500 -342.80041 -342.80041 6.5162249e-05 -0.00032823719 0.00034612146 0.00017760248 -342.80041 0 1727600 -342.80041 -342.80041 -1.9500952e-05 -3.2323229e-05 -3.9265335e-05 1.308571e-05 -342.80041 0 1727653 -342.80041 -342.80041 -4.6190715e-06 -6.7515964e-06 -2.6310043e-06 -4.4746138e-06 -342.80041 0 Loop time of 0.329178 on 1 procs for 698 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.79997837 -342.800410349 -342.800410349 Force two-norm initial, final = 0.311792 1.10205e-08 Force max component initial, final = 0.300247 8.37241e-09 Final line search alpha, max atom move = 1 8.37241e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26018 | 0.26018 | 0.26018 | 0.0 | 79.04 Neigh | 0.015043 | 0.015043 | 0.015043 | 0.0 | 4.57 Comm | 0.012677 | 0.012677 | 0.012677 | 0.0 | 3.85 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.04 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.20 Other | | 0.04049 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727653 -342.79679 -342.79679 22.352513 2.983056 4.2886835 59.785801 -342.79679 0 1727700 -342.79688 -342.79688 3.3521184 -2.540307 13.759697 -1.1630351 -342.79688 0 1727800 -342.79689 -342.79689 0.25416651 0.34892781 0.2180612 0.19551051 -342.79689 0 1727900 -342.79689 -342.79689 -0.97670278 -1.9177647 -1.649901 0.6375574 -342.79689 0 1728000 -342.79689 -342.79689 -0.087583897 -0.013799123 -0.20573593 -0.043216637 -342.79689 0 1728100 -342.79689 -342.79689 0.0005539498 0.0026803713 -0.0015367408 0.00051821891 -342.79689 0 1728200 -342.79689 -342.79689 8.5189687e-05 -0.00030156004 0.00055521139 1.9177125e-06 -342.79689 0 1728300 -342.79689 -342.79689 3.2740574e-05 6.2078676e-05 -4.3528884e-05 7.967193e-05 -342.79689 0 1728400 -342.79689 -342.79689 2.9155476e-07 2.8242951e-07 2.9136773e-07 3.0086704e-07 -342.79689 0 1728500 -342.79689 -342.79689 -4.8913446e-09 -7.9257197e-10 -2.017312e-09 -1.186415e-08 -342.79689 0 1728545 -342.79689 -342.79689 2.5396337e-08 4.151879e-08 9.6369617e-09 2.503326e-08 -342.79689 0 Loop time of 0.406774 on 1 procs for 892 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 = -342.796794058 -342.796891034 -342.796891034 Force two-norm initial, final = 0.0838572 6.15658e-11 Force max component initial, final = 0.0741377 5.14868e-11 Final line search alpha, max atom move = 1 5.14868e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32868 | 0.32868 | 0.32868 | 0.0 | 80.80 Neigh | 0.01029 | 0.01029 | 0.01029 | 0.0 | 2.53 Comm | 0.015508 | 0.015508 | 0.015508 | 0.0 | 3.81 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.04 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.20 Other | | 0.05129 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1728545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728545 -342.80453 -342.80453 -46.25633 -4.4413724 -8.4471609 -125.88046 -342.80453 0 1728600 -342.80469 -342.80469 6.2890901 10.540441 1.7687278 6.5581014 -342.80469 0 1728700 -342.8047 -342.8047 0.88192285 8.6400248 -8.9806048 2.9863485 -342.8047 0 1728800 -342.8047 -342.8047 -0.1450052 -0.18035492 0.16452521 -0.4191859 -342.8047 0 1728900 -342.8047 -342.8047 0.01364825 0.01507988 0.01315475 0.01271012 -342.8047 0 1729000 -342.8047 -342.8047 -0.00099369706 -0.0012690455 -0.0021068652 0.00039481955 -342.8047 0 1729100 -342.8047 -342.8047 -1.3245909e-06 -1.3626143e-06 -4.7347358e-06 2.1235775e-06 -342.8047 0 1729200 -342.8047 -342.8047 3.7939305e-08 4.8153829e-08 2.8315184e-08 3.7348903e-08 -342.8047 0 1729300 -342.8047 -342.8047 6.4399364e-09 9.0028978e-09 9.1042143e-09 1.212697e-09 -342.8047 0 1729328 -342.8047 -342.8047 2.8454112e-09 2.4415578e-09 2.5035783e-09 3.5910975e-09 -342.8047 0 Loop time of 0.5054 on 1 procs for 783 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.804527389 -342.804699429 -342.804699429 Force two-norm initial, final = 0.164493 6.47758e-12 Force max component initial, final = 0.156102 4.45326e-12 Final line search alpha, max atom move = 1 4.45326e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43013 | 0.43013 | 0.43013 | 0.0 | 85.11 Neigh | 0.012206 | 0.012206 | 0.012206 | 0.0 | 2.42 Comm | 0.014659 | 0.014659 | 0.014659 | 0.0 | 2.90 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.03 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.15 Other | | 0.04747 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1729328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729328 -342.82399 -342.82399 -102.23494 3.4044692 -15.735523 -294.37375 -342.82399 0 1729400 -342.82461 -342.82461 -1.3115372 -6.6191663 3.2732641 -0.58870951 -342.82461 0 1729500 -342.82462 -342.82462 -0.29947075 0.23935647 -1.0926356 -0.045133114 -342.82462 0 1729600 -342.82462 -342.82462 0.013089141 -0.18184044 -0.40918169 0.63028956 -342.82462 0 1729700 -342.82462 -342.82462 -0.00023276327 -9.828824e-05 -0.00053907655 -6.0925031e-05 -342.82462 0 1729800 -342.82462 -342.82462 -6.9965534e-07 2.8646607e-07 -8.4581764e-07 -1.5396145e-06 -342.82462 0 Loop time of 0.570197 on 1 procs for 472 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.823989536 -342.824624243 -342.824624243 Force two-norm initial, final = 0.378036 2.37743e-08 Force max component initial, final = 0.36503 7.28183e-09 Final line search alpha, max atom move = 1 7.28183e-09 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42823 | 0.42823 | 0.42823 | 0.0 | 75.10 Neigh | 0.035551 | 0.035551 | 0.035551 | 0.0 | 6.23 Comm | 0.011165 | 0.011165 | 0.011165 | 0.0 | 1.96 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.09 Other | | 0.09462 | | | 16.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1729800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729800 -342.85701 -342.85701 -140.21781 36.382347 -16.252355 -440.78341 -342.85701 0 1729900 -342.85838 -342.85838 -2.8447622 -3.6132708 -4.5415376 -0.37947834 -342.85838 0 1730000 -342.8584 -342.8584 7.3245903 10.162053 3.3813404 8.4303771 -342.8584 0 1730100 -342.8584 -342.8584 -0.56545527 -0.31852621 -1.7608875 0.38304795 -342.8584 0 1730200 -342.8584 -342.8584 -0.27027469 -0.29700087 -0.25189062 -0.26193259 -342.8584 0 1730300 -342.8584 -342.8584 -0.090317061 -0.14502395 -0.083365848 -0.042561379 -342.8584 0 1730400 -342.8584 -342.8584 0.038471439 0.044238274 0.054173284 0.01700276 -342.8584 0 1730500 -342.8584 -342.8584 0.0088645459 0.013523851 0.018601944 -0.0055321578 -342.8584 0 1730600 -342.8584 -342.8584 7.9153267e-05 6.7219453e-05 8.2632863e-05 8.7607485e-05 -342.8584 0 1730700 -342.8584 -342.8584 2.1889569e-06 2.5201314e-05 -1.5191285e-05 -3.4431582e-06 -342.8584 0 1730800 -342.8584 -342.8584 -5.6008311e-08 -6.0182732e-08 -5.0405839e-08 -5.7436363e-08 -342.8584 0 1730852 -342.8584 -342.8584 -7.3532925e-10 -6.6053961e-10 -2.4885733e-09 9.4312514e-10 -342.8584 0 Loop time of 0.589467 on 1 procs for 1052 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.857010116 -342.858401881 -342.858401881 Force two-norm initial, final = 0.566529 3.93045e-12 Force max component initial, final = 0.546517 3.08506e-12 Final line search alpha, max atom move = 1 3.08506e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46095 | 0.46095 | 0.46095 | 0.0 | 78.20 Neigh | 0.03165 | 0.03165 | 0.03165 | 0.0 | 5.37 Comm | 0.0226 | 0.0226 | 0.0226 | 0.0 | 3.83 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.03 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.20 Other | | 0.07289 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1730852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730852 -342.90629 -342.90629 -161.03344 96.971804 -11.899313 -568.1728 -342.90629 0 1730900 -342.90853 -342.90853 5.670829 2.6265222 -5.0818191 19.467784 -342.90853 0 1731000 -342.90865 -342.90865 -0.7275371 -1.3566096 -2.0769047 1.2509029 -342.90865 0 1731100 -342.90865 -342.90865 1.2209023 0.65451604 0.88412701 2.1240639 -342.90865 0 1731200 -342.90865 -342.90865 -0.052183082 -0.053073384 -0.14692122 0.043445353 -342.90865 0 1731300 -342.90865 -342.90865 0.036303998 0.035961435 0.052491682 0.020458878 -342.90865 0 1731400 -342.90865 -342.90865 0.02609155 0.024755458 0.043570883 0.0099483094 -342.90865 0 1731500 -342.90865 -342.90865 0.0086620881 0.003534081 0.0088722763 0.013579907 -342.90865 0 1731600 -342.90865 -342.90865 -5.081221e-05 -0.0016040505 -0.0014621513 0.0029137651 -342.90865 0 1731700 -342.90865 -342.90865 4.1855775e-08 1.9990924e-07 6.1236321e-08 -1.3557824e-07 -342.90865 0 1731800 -342.90865 -342.90865 -1.0089894e-07 -2.8587509e-07 -1.8438599e-07 1.6756425e-07 -342.90865 0 1731837 -342.90865 -342.90865 -2.4407074e-09 5.435108e-09 -1.3848698e-08 1.0914675e-09 -342.90865 0 Loop time of 0.522157 on 1 procs for 985 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 = -342.906290011 -342.908652141 -342.908652141 Force two-norm initial, final = 0.737224 2.86001e-11 Force max component initial, final = 0.704346 1.71649e-11 Final line search alpha, max atom move = 1 1.71649e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41914 | 0.41914 | 0.41914 | 0.0 | 80.27 Neigh | 0.016439 | 0.016439 | 0.016439 | 0.0 | 3.15 Comm | 0.019686 | 0.019686 | 0.019686 | 0.0 | 3.77 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.05 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.20 Other | | 0.06557 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 59 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 : 1731837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731837 -342.97514 -342.97514 -165.69618 183.97042 -2.9047537 -678.15421 -342.97514 0 1731900 -342.9785 -342.9785 14.30041 7.0114991 6.6264802 29.26325 -342.9785 0 1732000 -342.97862 -342.97862 2.7883954 3.3701093 3.7118689 1.2832078 -342.97862 0 1732100 -342.97863 -342.97863 -0.44987758 -0.1422461 -0.36164501 -0.84574162 -342.97863 0 1732200 -342.97863 -342.97863 0.017130419 0.012860497 0.032540032 0.0059907293 -342.97863 0 1732248 -342.97863 -342.97863 -0.014472952 -0.014861986 -0.010205687 -0.018351184 -342.97863 0 Loop time of 0.250735 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 = -342.975144449 -342.97862944 -342.97862944 Force two-norm initial, final = 0.89756 3.20556e-05 Force max component initial, final = 0.840513 2.27473e-05 Final line search alpha, max atom move = 1 2.27473e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17878 | 0.17878 | 0.17878 | 0.0 | 71.30 Neigh | 0.032369 | 0.032369 | 0.032369 | 0.0 | 12.91 Comm | 0.010764 | 0.010764 | 0.010764 | 0.0 | 4.29 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.04 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.18 Other | | 0.02829 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732248 -343.06622 -343.06622 -147.31812 296.80876 14.572795 -753.33591 -343.06622 0 1732300 -343.07043 -343.07043 -15.816676 -42.466096 -47.459244 42.475311 -343.07043 0 1732400 -343.07064 -343.07064 12.042546 13.957042 16.267933 5.902663 -343.07064 0 1732500 -343.07064 -343.07064 -0.18600713 -0.10473081 -0.037267029 -0.41602356 -343.07064 0 1732600 -343.07065 -343.07065 -0.01951735 0.026046654 -0.050374592 -0.034224112 -343.07065 0 1732700 -343.07065 -343.07065 0.00014480643 0.00093162223 0.00068026924 -0.0011774722 -343.07065 0 1732800 -343.07065 -343.07065 -0.00047792288 -0.00043935679 -0.00045486206 -0.0005395498 -343.07065 0 1732849 -343.07065 -343.07065 2.2392284e-06 3.0378358e-07 1.1846301e-06 5.2292715e-06 -343.07065 0 Loop time of 0.331229 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 = -343.06622144 -343.070645059 -343.070645059 Force two-norm initial, final = 1.0324 7.9521e-09 Force max component initial, final = 0.933482 6.48099e-09 Final line search alpha, max atom move = 1 6.48099e-09 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24309 | 0.24309 | 0.24309 | 0.0 | 73.39 Neigh | 0.035856 | 0.035856 | 0.035856 | 0.0 | 10.83 Comm | 0.013764 | 0.013764 | 0.013764 | 0.0 | 4.16 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.04 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.17 Other | | 0.03782 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 130 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732849 -343.17987 -343.17987 -98.628935 441.99521 41.931636 -779.81365 -343.17987 0 1732900 -343.18453 -343.18453 -52.125282 23.898307 -90.173183 -90.10097 -343.18453 0 1733000 -343.18475 -343.18475 -2.0811651 3.0988047 -3.7147547 -5.6275452 -343.18475 0 1733100 -343.18476 -343.18476 -1.2898878 -2.2346714 -1.7029015 0.067909319 -343.18476 0 1733200 -343.18476 -343.18476 0.27837412 0.22640443 0.30513612 0.30358181 -343.18476 0 1733300 -343.18476 -343.18476 -0.047039824 -0.16650495 0.063708016 -0.038322538 -343.18476 0 1733400 -343.18476 -343.18476 -0.010637384 -0.014301672 0.0088176346 -0.026428114 -343.18476 0 1733500 -343.18476 -343.18476 -0.020058401 -0.051561774 0.013213904 -0.021827334 -343.18476 0 1733600 -343.18476 -343.18476 -0.048092916 -0.048496369 -0.036518441 -0.059263938 -343.18476 0 1733700 -343.18476 -343.18476 -3.4886085e-06 -1.6694589e-07 -7.2389434e-06 -3.0599363e-06 -343.18476 0 1733785 -343.18476 -343.18476 2.8331572e-07 1.0491703e-07 -5.2629867e-08 7.9765998e-07 -343.18476 0 Loop time of 0.527191 on 1 procs for 936 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.179867033 -343.184763851 -343.184763851 Force two-norm initial, final = 1.14024 1.00928e-09 Force max component initial, final = 0.96608 9.88488e-10 Final line search alpha, max atom move = 1 9.88488e-10 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4067 | 0.4067 | 0.4067 | 0.0 | 77.14 Neigh | 0.029708 | 0.029708 | 0.029708 | 0.0 | 5.64 Comm | 0.021904 | 0.021904 | 0.021904 | 0.0 | 4.15 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.05 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.20 Other | | 0.06757 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8519 ave 8519 max 8519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8519 Ave neighs/atom = 73.4397 Neighbor list builds = 105 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733785 -343.31233 -343.31233 7.9420479 668.97769 82.077705 -727.22925 -343.31233 0 1733800 -343.31633 -343.31633 48.830986 55.28349 -22.691935 113.90141 -343.31633 0 1733900 -343.31683 -343.31683 14.582248 48.244841 -3.0968498 -1.4012463 -343.31683 0 1734000 -343.31688 -343.31688 -0.98178667 -2.710348 1.1213345 -1.3563464 -343.31688 0 1734100 -343.31688 -343.31688 -0.51711763 -1.0107952 0.50344379 -1.0440014 -343.31688 0 1734200 -343.31688 -343.31688 -0.23165458 0.11644275 -0.38422428 -0.42718222 -343.31688 0 1734300 -343.31688 -343.31688 -0.012279296 -0.050815312 0.043951153 -0.02997373 -343.31688 0 1734400 -343.31688 -343.31688 -0.0093107081 -0.010531317 -0.016869868 -0.00053093909 -343.31688 0 1734415 -343.31688 -343.31688 0.0038958813 0.0062608888 0.0077026924 -0.0022759372 -343.31688 0 Loop time of 0.336732 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.312333528 -343.316882124 -343.316882124 Force two-norm initial, final = 1.25127 1.99355e-05 Force max component initial, final = 0.900785 9.54213e-06 Final line search alpha, max atom move = 1 9.54213e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25471 | 0.25471 | 0.25471 | 0.0 | 75.64 Neigh | 0.025201 | 0.025201 | 0.025201 | 0.0 | 7.48 Comm | 0.0141 | 0.0141 | 0.0141 | 0.0 | 4.19 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.04 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.20 Other | | 0.04194 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1734415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734415 -343.45476 -343.45476 131.96161 899.25861 119.20058 -622.57436 -343.45476 0 1734500 -343.45841 -343.45841 -7.6776779 -1.129671 -10.850452 -11.05291 -343.45841 0 1734600 -343.45847 -343.45847 0.27266141 -0.45023246 0.90544275 0.36277395 -343.45847 0 1734700 -343.45847 -343.45847 1.899297 0.70335178 -0.53435701 5.5288963 -343.45847 0 1734800 -343.45848 -343.45848 0.0017794283 0.011323482 0.061742844 -0.067728041 -343.45848 0 1734900 -343.45848 -343.45848 4.7402907e-05 -0.00014355321 0.00017281794 0.00011294399 -343.45848 0 1735000 -343.45848 -343.45848 1.4294492e-06 8.8360436e-06 -1.2218192e-05 7.6704961e-06 -343.45848 0 1735100 -343.45848 -343.45848 -1.7237736e-06 -1.0178148e-05 3.8675735e-06 1.1392538e-06 -343.45848 0 1735168 -343.45848 -343.45848 -4.9917321e-09 -3.2828324e-10 -5.7151364e-09 -8.9317765e-09 -343.45848 0 Loop time of 0.395196 on 1 procs for 753 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.454764079 -343.458475237 -343.458475237 Force two-norm initial, final = 1.37832 2.35933e-11 Force max component initial, final = 1.11382 1.10701e-11 Final line search alpha, max atom move = 1 1.10701e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30324 | 0.30324 | 0.30324 | 0.0 | 76.73 Neigh | 0.026357 | 0.026357 | 0.026357 | 0.0 | 6.67 Comm | 0.015852 | 0.015852 | 0.015852 | 0.0 | 4.01 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.18 Other | | 0.04888 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735168 -343.59319 -343.59319 134.57867 867.09627 120.19392 -583.55418 -343.59319 0 1735200 -343.59642 -343.59642 -65.70376 -41.117586 -48.478689 -107.515 -343.59642 0 1735300 -343.59662 -343.59662 8.8858811 3.2001372 13.476625 9.9808816 -343.59662 0 1735400 -343.59662 -343.59662 0.030801866 -0.21019962 0.10280528 0.19979994 -343.59662 0 1735500 -343.59662 -343.59662 0.0011547514 -0.0023488653 0.00080096254 0.0050121571 -343.59662 0 1735600 -343.59662 -343.59662 9.5610287e-05 0.0011170103 0.00069174331 -0.0015219227 -343.59662 0 1735700 -343.59662 -343.59662 -0.00020521828 -0.00016169437 -0.00041360293 -4.0357552e-05 -343.59662 0 1735761 -343.59662 -343.59662 -2.1834186e-05 -1.831865e-05 -1.1731986e-05 -3.5451922e-05 -343.59662 0 Loop time of 0.323033 on 1 procs for 593 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 = -343.593194081 -343.596623927 -343.596623927 Force two-norm initial, final = 1.31777 5.63969e-08 Force max component initial, final = 1.07409 4.39449e-08 Final line search alpha, max atom move = 1 4.39449e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24083 | 0.24083 | 0.24083 | 0.0 | 74.55 Neigh | 0.028906 | 0.028906 | 0.028906 | 0.0 | 8.95 Comm | 0.013623 | 0.013623 | 0.013623 | 0.0 | 4.22 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.04 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.19 Other | | 0.03893 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1735761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735761 -343.71667 -343.71667 -147.62566 230.69787 84.349136 -757.924 -343.71667 0 1735800 -343.72208 -343.72208 33.825343 91.900691 5.7410548 3.8342844 -343.72208 0 1735900 -343.72238 -343.72238 3.523024 -35.931291 12.992047 33.508316 -343.72238 0 1736000 -343.7224 -343.7224 0.044369923 0.045163813 -0.17369637 0.26164233 -343.7224 0 1736100 -343.7224 -343.7224 -0.11699356 -0.078108641 -0.14958909 -0.12328296 -343.7224 0 1736200 -343.7224 -343.7224 0.0017274271 -2.9941101e-05 -0.00021747119 0.0054296935 -343.7224 0 1736300 -343.7224 -343.7224 0.0011978193 0.0031853744 0.0011279066 -0.00071982324 -343.7224 0 1736400 -343.7224 -343.7224 -0.0002283163 -0.00025210555 0.00015663931 -0.00058948266 -343.7224 0 1736500 -343.7224 -343.7224 -1.3048299e-06 -7.6874699e-07 -1.6985295e-06 -1.4472133e-06 -343.7224 0 1736567 -343.7224 -343.7224 -2.1500506e-09 -2.2987439e-09 -5.8914797e-09 1.7400717e-09 -343.7224 0 Loop time of 0.448598 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 = -343.716670024 -343.722402559 -343.722402559 Force two-norm initial, final = 1.02237 2.21691e-11 Force max component initial, final = 0.938976 7.29784e-12 Final line search alpha, max atom move = 1 7.29784e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34207 | 0.34207 | 0.34207 | 0.0 | 76.25 Neigh | 0.031869 | 0.031869 | 0.031869 | 0.0 | 7.10 Comm | 0.018341 | 0.018341 | 0.018341 | 0.0 | 4.09 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.04 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.20 Other | | 0.05526 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1736567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736567 -343.82691 -343.82691 -505.35826 -595.91639 65.997448 -986.15582 -343.82691 0 1736600 -343.83542 -343.83542 31.787388 76.190718 -53.367663 72.539109 -343.83542 0 1736700 -343.8362 -343.8362 -8.5839181 -7.1271072 -17.583241 -1.041406 -343.8362 0 1736800 -343.83623 -343.83623 0.53467418 -0.015392913 6.5817168 -4.9623013 -343.83623 0 1736900 -343.83624 -343.83624 -1.6897129 1.9366508 -3.9391046 -3.066685 -343.83624 0 1737000 -343.83624 -343.83624 0.13286381 0.022509042 0.088210195 0.28787219 -343.83624 0 1737100 -343.83624 -343.83624 0.16790735 0.32480945 0.19140269 -0.01249009 -343.83624 0 1737119 -343.83624 -343.83624 -0.047113955 -0.095592218 0.0080446239 -0.05379427 -343.83624 0 Loop time of 0.329409 on 1 procs for 552 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 = -343.826912239 -343.836241084 -343.836241084 Force two-norm initial, final = 1.47046 0.000147008 Force max component initial, final = 1.22156 0.000118389 Final line search alpha, max atom move = 1 0.000118389 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23693 | 0.23693 | 0.23693 | 0.0 | 71.92 Neigh | 0.03983 | 0.03983 | 0.03983 | 0.0 | 12.09 Comm | 0.013968 | 0.013968 | 0.013968 | 0.0 | 4.24 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.04 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.20 Other | | 0.03789 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 140 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 : 1737119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737119 -343.9257 -343.9257 -633.06833 -984.94854 95.799654 -1010.0561 -343.9257 0 1737200 -343.93557 -343.93557 143.42621 149.12492 102.00821 179.14551 -343.93557 0 1737300 -343.93583 -343.93583 -9.8512105 -5.511895 -13.626804 -10.414932 -343.93583 0 1737400 -343.93584 -343.93584 1.0147542 3.1577317 0.24493046 -0.35839956 -343.93584 0 1737500 -343.93584 -343.93584 0.035339589 0.37212108 -0.053620563 -0.21248175 -343.93584 0 1737600 -343.93584 -343.93584 -0.014178192 -0.022561848 0.010049377 -0.030022104 -343.93584 0 1737637 -343.93584 -343.93584 -0.01019063 -0.018835611 -0.0045226497 -0.0072136288 -343.93584 0 Loop time of 0.315436 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 = -343.925695775 -343.935835772 -343.935835772 Force two-norm initial, final = 1.78677 2.59756e-05 Force max component initial, final = 1.2506 2.33228e-05 Final line search alpha, max atom move = 1 2.33228e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22378 | 0.22378 | 0.22378 | 0.0 | 70.94 Neigh | 0.040411 | 0.040411 | 0.040411 | 0.0 | 12.81 Comm | 0.014093 | 0.014093 | 0.014093 | 0.0 | 4.47 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.06 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.18 Other | | 0.03638 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 142 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737637 -344.00339 -344.00339 -531.05301 -929.42534 157.27523 -821.00894 -344.00339 0 1737700 -344.01042 -344.01042 -0.94002375 7.5143954 6.5409058 -16.875372 -344.01042 0 1737800 -344.01056 -344.01056 -3.6165826 -7.4163249 -9.6708675 6.2374445 -344.01056 0 1737900 -344.01058 -344.01058 -0.16491036 -0.1056549 0.42026219 -0.80933837 -344.01058 0 1738000 -344.01058 -344.01058 -0.026341942 -0.0058937073 -0.0080676949 -0.065064425 -344.01058 0 1738100 -344.01058 -344.01058 -0.056792741 -0.047008522 -0.090316052 -0.033053649 -344.01058 0 1738200 -344.01058 -344.01058 -0.0069875958 -5.3818916e-05 -0.013714079 -0.0071948891 -344.01058 0 1738300 -344.01058 -344.01058 -0.00035492461 0.00013112909 -0.00060946529 -0.00058643763 -344.01058 0 1738400 -344.01058 -344.01058 -2.5918323e-06 -2.6534928e-05 -3.0621674e-05 4.9381105e-05 -344.01058 0 1738484 -344.01058 -344.01058 6.2547513e-09 -1.6219702e-09 1.3988758e-08 6.3974664e-09 -344.01058 0 Loop time of 0.475564 on 1 procs for 847 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.003385593 -344.010579513 -344.010579513 Force two-norm initial, final = 1.57497 2.85233e-11 Force max component initial, final = 1.15016 1.7294e-11 Final line search alpha, max atom move = 1 1.7294e-11 Iterations, force evaluations = 847 1693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35737 | 0.35737 | 0.35737 | 0.0 | 75.15 Neigh | 0.037946 | 0.037946 | 0.037946 | 0.0 | 7.98 Comm | 0.01962 | 0.01962 | 0.01962 | 0.0 | 4.13 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.04 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.19 Other | | 0.05954 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1738484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738484 -344.05002 -344.05002 -308.75558 -691.38517 242.06097 -476.94253 -344.05002 0 1738500 -344.05248 -344.05248 58.759986 60.154554 84.754156 31.371248 -344.05248 0 1738600 -344.05312 -344.05312 11.292226 20.537159 4.800058 8.539462 -344.05312 0 1738700 -344.05314 -344.05314 1.2755166 2.6966179 0.051320088 1.0786119 -344.05314 0 1738800 -344.05315 -344.05315 -0.91927695 -2.1272443 0.64434399 -1.2749305 -344.05315 0 1738900 -344.05315 -344.05315 0.42109801 0.36179197 0.36178868 0.53971336 -344.05315 0 1739000 -344.05315 -344.05315 0.015605869 -0.0044795413 0.018763227 0.032533922 -344.05315 0 1739100 -344.05315 -344.05315 0.0020227889 0.0039220228 0.001352315 0.00079402889 -344.05315 0 1739200 -344.05315 -344.05315 0.0011220676 0.0015493168 0.0017292787 8.7607258e-05 -344.05315 0 1739298 -344.05315 -344.05315 -4.9067757e-10 1.630497e-08 6.8960036e-09 -2.4673006e-08 -344.05315 0 Loop time of 0.487426 on 1 procs for 814 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.050018247 -344.053149413 -344.053149413 Force two-norm initial, final = 1.09743 3.24754e-10 Force max component initial, final = 0.855212 7.51735e-11 Final line search alpha, max atom move = 1 7.51735e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36378 | 0.36378 | 0.36378 | 0.0 | 74.63 Neigh | 0.036274 | 0.036274 | 0.036274 | 0.0 | 7.44 Comm | 0.018664 | 0.018664 | 0.018664 | 0.0 | 3.83 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.04 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.18 Other | | 0.0676 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1739298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739298 -344.06279 -344.06279 -26.776983 -385.51643 342.34065 -37.155168 -344.06279 0 1739300 -344.06301 -344.06301 -40.644079 -58.867492 -23.183809 -39.880936 -344.06301 0 1739400 -344.06372 -344.06372 2.3963672 -1.2537343 0.02099267 8.4218432 -344.06372 0 1739500 -344.06373 -344.06373 0.050098286 0.71254032 -0.66895457 0.10670911 -344.06373 0 1739600 -344.06374 -344.06374 -4.2629246 -7.1444446 -2.8878037 -2.7565254 -344.06374 0 1739700 -344.06374 -344.06374 0.085823419 -0.0043826902 0.016367353 0.2454856 -344.06374 0 1739800 -344.06374 -344.06374 0.020401649 0.0081275414 0.025125176 0.02795223 -344.06374 0 1739900 -344.06374 -344.06374 0.015527139 0.0054435181 0.030229711 0.010908188 -344.06374 0 1740000 -344.06374 -344.06374 0.0034077587 0.0042795573 0.0020122277 0.0039314913 -344.06374 0 1740100 -344.06374 -344.06374 -1.836228e-09 -1.562059e-07 4.4062962e-07 -2.899324e-07 -344.06374 0 1740200 -344.06374 -344.06374 -1.9224916e-08 -1.0197598e-08 -1.9157841e-08 -2.8319311e-08 -344.06374 0 1740270 -344.06374 -344.06374 9.3840301e-10 8.9088163e-09 7.2138916e-10 -6.8149964e-09 -344.06374 0 Loop time of 0.612444 on 1 procs for 972 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.062789884 -344.06374448 -344.06374448 Force two-norm initial, final = 0.647058 1.40614e-11 Force max component initial, final = 0.476749 1.10221e-11 Final line search alpha, max atom move = 1 1.10221e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47198 | 0.47198 | 0.47198 | 0.0 | 77.07 Neigh | 0.028723 | 0.028723 | 0.028723 | 0.0 | 4.69 Comm | 0.031108 | 0.031108 | 0.031108 | 0.0 | 5.08 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.04 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.18 Other | | 0.07931 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 98 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740270 -344.04662 -344.04662 191.44581 -162.22997 429.20252 307.36487 -344.04662 0 1740300 -344.04763 -344.04763 -5.98081 -5.1969188 -2.557555 -10.187956 -344.04763 0 1740400 -344.0477 -344.0477 -11.044434 -13.732521 -4.783865 -14.616917 -344.0477 0 1740500 -344.0477 -344.0477 -1.4497501 -1.9543264 -4.95243 2.5575061 -344.0477 0 1740600 -344.0477 -344.0477 -0.071597034 0.0046558867 -0.12071317 -0.09873382 -344.0477 0 1740700 -344.0477 -344.0477 0.0048652107 0.0043182256 0.0044296439 0.0058477627 -344.0477 0 1740727 -344.0477 -344.0477 -0.00019434967 -0.00034578372 -0.00026492331 2.7658034e-05 -344.0477 0 Loop time of 0.293833 on 1 procs for 457 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.04661993 -344.047701295 -344.047701295 Force two-norm initial, final = 0.693156 7.18263e-07 Force max component initial, final = 0.530765 4.27824e-07 Final line search alpha, max atom move = 1 4.27824e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22144 | 0.22144 | 0.22144 | 0.0 | 75.36 Neigh | 0.017337 | 0.017337 | 0.017337 | 0.0 | 5.90 Comm | 0.011261 | 0.011261 | 0.011261 | 0.0 | 3.83 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.04 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.18 Other | | 0.04314 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1740727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740727 -344.07145 -344.07145 -209.50027 -86.623732 -217.92114 -323.95593 -344.07145 0 1740800 -344.07249 -344.07249 5.5756682 8.7302396 8.4988473 -0.50208219 -344.07249 0 1740900 -344.07251 -344.07251 -10.86476 -14.757996 -4.4716934 -13.36459 -344.07251 0 1741000 -344.07251 -344.07251 -0.14891401 -0.14286566 -0.21538651 -0.088489875 -344.07251 0 1741100 -344.07251 -344.07251 -0.0085378326 -0.0083534078 -0.0085598214 -0.0087002686 -344.07251 0 1741185 -344.07251 -344.07251 -0.0092034278 -0.0085567752 -0.010231859 -0.0088216493 -344.07251 0 Loop time of 0.256214 on 1 procs for 458 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.071450322 -344.072512796 -344.072512796 Force two-norm initial, final = 0.508423 1.98074e-05 Force max component initial, final = 0.400675 1.26538e-05 Final line search alpha, max atom move = 1 1.26538e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19617 | 0.19617 | 0.19617 | 0.0 | 76.56 Neigh | 0.014531 | 0.014531 | 0.014531 | 0.0 | 5.67 Comm | 0.017518 | 0.017518 | 0.017518 | 0.0 | 6.84 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.04 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.17 Other | | 0.02747 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1741185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741185 -344.03884 -344.03884 237.09977 -116.45909 449.29369 378.46471 -344.03884 0 1741200 -344.03999 -344.03999 -132.70106 -76.543314 -160.11013 -161.44975 -344.03999 0 1741300 -344.04014 -344.04014 3.9993324 6.5366144 1.0224503 4.4389323 -344.04014 0 1741400 -344.04016 -344.04016 -0.77698348 -2.288239 -0.66583729 0.62312581 -344.04016 0 1741500 -344.04016 -344.04016 0.21720693 0.30262025 -0.5696493 0.91864983 -344.04016 0 1741600 -344.04016 -344.04016 0.0088654389 -0.016715445 0.022181558 0.021130203 -344.04016 0 1741700 -344.04016 -344.04016 0.0016927201 -0.0010124963 -0.0019446106 0.0080352673 -344.04016 0 1741799 -344.04016 -344.04016 0.002135726 0.00056541436 0.00071728181 0.0051244819 -344.04016 0 Loop time of 0.386011 on 1 procs for 614 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.038835844 -344.040162551 -344.040162551 Force two-norm initial, final = 0.752126 7.22645e-06 Force max component initial, final = 0.555599 6.33719e-06 Final line search alpha, max atom move = 1 6.33719e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29756 | 0.29756 | 0.29756 | 0.0 | 77.08 Neigh | 0.028196 | 0.028196 | 0.028196 | 0.0 | 7.30 Comm | 0.01474 | 0.01474 | 0.01474 | 0.0 | 3.82 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.18 Other | | 0.04472 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1741799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741799 -343.98911 -343.98911 313.20392 -69.106376 526.21254 482.50559 -343.98911 0 1741800 -343.98926 -343.98926 -198.30133 -421.70638 -30.982467 -142.21515 -343.98926 0 1741900 -343.99101 -343.99101 4.8297692 10.269569 -26.100103 30.319841 -343.99101 0 1742000 -343.99102 -343.99102 -0.28561128 0.66458944 -0.069542598 -1.4518807 -343.99102 0 1742100 -343.99103 -343.99103 -0.035757231 -0.12223572 -0.099631711 0.11459573 -343.99103 0 1742200 -343.99103 -343.99103 -0.0078745455 -0.0076912496 -0.0085112294 -0.0074211574 -343.99103 0 1742300 -343.99103 -343.99103 -1.8216923e-05 7.3445907e-05 7.6440571e-05 -0.00020453725 -343.99103 0 1742375 -343.99103 -343.99103 1.3718331e-06 2.7415343e-06 2.0206281e-06 -6.4666294e-07 -343.99103 0 Loop time of 0.329961 on 1 procs for 576 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.989110681 -343.991029039 -343.991029039 Force two-norm initial, final = 0.901595 7.59781e-09 Force max component initial, final = 0.650842 3.39271e-09 Final line search alpha, max atom move = 1 3.39271e-09 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23914 | 0.23914 | 0.23914 | 0.0 | 72.48 Neigh | 0.028884 | 0.028884 | 0.028884 | 0.0 | 8.75 Comm | 0.012777 | 0.012777 | 0.012777 | 0.0 | 3.87 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.04 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.17 Other | | 0.04848 | | | 14.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1742375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742375 -343.92728 -343.92728 367.6344 -22.944417 581.95154 543.89607 -343.92728 0 1742400 -343.92942 -343.92942 -141.85584 -140.62266 -76.680119 -208.26474 -343.92942 0 1742500 -343.92961 -343.92961 5.3726895 -0.99250885 -0.023082862 17.13366 -343.92961 0 1742600 -343.92962 -343.92962 -0.68730271 -0.36455648 -0.78337484 -0.9139768 -343.92962 0 1742700 -343.92962 -343.92962 -0.14323293 -0.23188745 -0.061107934 -0.13670342 -343.92962 0 1742800 -343.92962 -343.92962 0.055752033 0.07912617 0.020597991 0.067531937 -343.92962 0 1742900 -343.92962 -343.92962 9.4818221e-05 -0.00037537294 0.00028577062 0.00037405699 -343.92962 0 1743000 -343.92962 -343.92962 8.1001517e-07 8.6752463e-07 6.458634e-07 9.1665749e-07 -343.92962 0 1743020 -343.92962 -343.92962 -7.6719053e-08 9.021925e-08 3.5600441e-07 -6.7638082e-07 -343.92962 0 Loop time of 0.377671 on 1 procs for 645 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.927283806 -343.929623487 -343.929623487 Force two-norm initial, final = 1.00156 9.84154e-10 Force max component initial, final = 0.719961 8.3688e-10 Final line search alpha, max atom move = 1 8.3688e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29548 | 0.29548 | 0.29548 | 0.0 | 78.24 Neigh | 0.024799 | 0.024799 | 0.024799 | 0.0 | 6.57 Comm | 0.01395 | 0.01395 | 0.01395 | 0.0 | 3.69 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.04 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.17 Other | | 0.04265 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743020 -343.86063 -343.86063 352.05662 -27.932921 558.52733 525.57545 -343.86063 0 1743100 -343.86282 -343.86282 -26.172187 -32.483196 -30.620683 -15.412683 -343.86282 0 1743200 -343.86284 -343.86284 0.062512115 0.26339157 -1.2043355 1.1284803 -343.86284 0 1743300 -343.86284 -343.86284 0.2013788 0.10571001 0.26997802 0.22844838 -343.86284 0 1743400 -343.86284 -343.86284 -0.0031728202 -0.037820299 0.0033860528 0.024915785 -343.86284 0 1743496 -343.86284 -343.86284 0.0002418441 0.00025384459 0.0004807545 -9.0667955e-06 -343.86284 0 Loop time of 0.30122 on 1 procs for 476 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.860634904 -343.862839939 -343.862839939 Force two-norm initial, final = 0.964311 6.87179e-07 Force max component initial, final = 0.69119 5.94912e-07 Final line search alpha, max atom move = 1 5.94912e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21818 | 0.21818 | 0.21818 | 0.0 | 72.43 Neigh | 0.036799 | 0.036799 | 0.036799 | 0.0 | 12.22 Comm | 0.011731 | 0.011731 | 0.011731 | 0.0 | 3.89 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.19 Other | | 0.03386 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 1743496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743496 -343.79856 -343.79856 288.08247 -54.804221 472.20599 446.84564 -343.79856 0 1743500 -343.79883 -343.79883 -112.3442 -188.16139 -245.29017 96.418956 -343.79883 0 1743600 -343.80018 -343.80018 3.1244796 21.593607 -9.2483807 -2.971788 -343.80018 0 1743700 -343.80019 -343.80019 -0.22277152 -0.46180278 0.50597479 -0.71248657 -343.80019 0 1743800 -343.80019 -343.80019 -0.038901241 -0.27940476 -0.13029024 0.29299128 -343.80019 0 1743900 -343.80019 -343.80019 0.011742889 0.093559295 0.079380036 -0.13771066 -343.80019 0 1744000 -343.80019 -343.80019 0.026930145 0.04512605 -1.8937404e-05 0.035683321 -343.80019 0 1744054 -343.80019 -343.80019 0.0050344485 0.0076695541 0.0053988874 0.002034904 -343.80019 0 Loop time of 0.318303 on 1 procs for 558 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.79855894 -343.800194411 -343.800194411 Force two-norm initial, final = 0.819208 1.20742e-05 Force max component initial, final = 0.584545 9.49871e-06 Final line search alpha, max atom move = 1 9.49871e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22687 | 0.22687 | 0.22687 | 0.0 | 71.27 Neigh | 0.031124 | 0.031124 | 0.031124 | 0.0 | 9.78 Comm | 0.013397 | 0.013397 | 0.013397 | 0.0 | 4.21 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.04 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.19 Other | | 0.04618 | | | 14.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744054 -343.75122 -343.75122 225.06589 -43.420544 367.1832 351.43502 -343.75122 0 1744100 -343.7522 -343.7522 -30.365946 -56.598091 -49.445017 14.945268 -343.7522 0 1744200 -343.75225 -343.75225 -0.90861035 -3.2502153 1.8502499 -1.3258656 -343.75225 0 1744300 -343.75225 -343.75225 -0.1179053 0.25497049 -0.46033593 -0.14835045 -343.75225 0 1744400 -343.75225 -343.75225 0.044794494 -0.1109579 0.09148577 0.15385561 -343.75225 0 1744500 -343.75225 -343.75225 0.010431498 0.014780496 0.0073379915 0.0091760061 -343.75225 0 1744600 -343.75225 -343.75225 6.0456394e-06 6.7227832e-05 1.6896783e-05 -6.5987697e-05 -343.75225 0 1744700 -343.75225 -343.75225 -2.6920504e-07 -2.3168706e-07 -7.471466e-08 -5.0121341e-07 -343.75225 0 1744800 -343.75225 -343.75225 4.5904406e-08 6.2497168e-08 1.2163443e-08 6.3052607e-08 -343.75225 0 1744900 -343.75225 -343.75225 3.460843e-10 2.5134894e-09 5.5341396e-10 -2.0286504e-09 -343.75225 0 1744968 -343.75225 -343.75225 -2.6331639e-09 2.0007579e-09 2.8041022e-09 -1.2704352e-08 -343.75225 0 Loop time of 0.507063 on 1 procs for 914 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.751224384 -343.752253412 -343.752253412 Force two-norm initial, final = 0.639966 1.63895e-11 Force max component initial, final = 0.454663 1.57327e-11 Final line search alpha, max atom move = 1 1.57327e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40253 | 0.40253 | 0.40253 | 0.0 | 79.38 Neigh | 0.023864 | 0.023864 | 0.023864 | 0.0 | 4.71 Comm | 0.018995 | 0.018995 | 0.018995 | 0.0 | 3.75 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.04 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.19 Other | | 0.06052 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1744968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744968 -343.72762 -343.72762 131.4632 -19.353614 193.81754 219.92568 -343.72762 0 1745000 -343.72799 -343.72799 -10.029702 -16.924746 -3.2679545 -9.8964063 -343.72799 0 1745100 -343.72804 -343.72804 -0.13317342 -0.49352109 -0.30070838 0.39470922 -343.72804 0 1745200 -343.72804 -343.72804 0.35586844 -1.6086444 3.4280148 -0.7517651 -343.72804 0 1745300 -343.72804 -343.72804 0.090024712 -0.086266958 -0.20388015 0.56022125 -343.72804 0 1745345 -343.72804 -343.72804 5.5047724e-05 -2.860994e-05 -0.00018382811 0.00037758123 -343.72804 0 Loop time of 0.218823 on 1 procs for 377 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.727620203 -343.728041362 -343.728041362 Force two-norm initial, final = 0.369132 5.49957e-06 Force max component initial, final = 0.272386 1.19284e-06 Final line search alpha, max atom move = 1 1.19284e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16458 | 0.16458 | 0.16458 | 0.0 | 75.21 Neigh | 0.017874 | 0.017874 | 0.017874 | 0.0 | 8.17 Comm | 0.0089157 | 0.0089157 | 0.0089157 | 0.0 | 4.07 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.04 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.19 Other | | 0.02695 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1745345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745345 -343.73215 -343.73215 0.76622157 -2.921991 -51.196311 56.416967 -343.73215 0 1745400 -343.73225 -343.73225 -1.5026713 -4.1708219 0.75338345 -1.0905754 -343.73225 0 1745500 -343.73226 -343.73226 -1.7943725 -3.4457209 -1.4535864 -0.48381014 -343.73226 0 1745600 -343.73226 -343.73226 -0.072536442 -0.9487861 0.4948976 0.23627918 -343.73226 0 1745677 -343.73226 -343.73226 -0.06846719 -0.048381324 -0.08984529 -0.067174957 -343.73226 0 Loop time of 0.183887 on 1 procs for 332 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.732145949 -343.732261637 -343.732261637 Force two-norm initial, final = 0.100631 0.000167203 Force max component initial, final = 0.0698846 0.0001113 Final line search alpha, max atom move = 1 0.0001113 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14573 | 0.14573 | 0.14573 | 0.0 | 79.25 Neigh | 0.0073364 | 0.0073364 | 0.0073364 | 0.0 | 3.99 Comm | 0.0070593 | 0.0070593 | 0.0070593 | 0.0 | 3.84 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.20 Other | | 0.02335 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1745677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745677 -343.76305 -343.76305 -123.17104 8.0986125 -279.41418 -98.197561 -343.76305 0 1745700 -343.76339 -343.76339 -37.673339 -56.099655 -29.085583 -27.834781 -343.76339 0 1745800 -343.7634 -343.7634 0.11241155 0.10923682 -0.079619045 0.30761689 -343.7634 0 1745900 -343.7634 -343.7634 0.097004376 0.51056538 -0.16442508 -0.05512717 -343.7634 0 1746000 -343.7634 -343.7634 -0.0075958035 -0.018458974 0.062791677 -0.067120113 -343.7634 0 1746100 -343.7634 -343.7634 0.047592226 0.055494732 0.037672132 0.049609816 -343.7634 0 1746125 -343.7634 -343.7634 -0.0016704104 -0.013654485 0.073802815 -0.065159561 -343.7634 0 Loop time of 0.275929 on 1 procs for 448 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.763049522 -343.76340116 -343.76340116 Force two-norm initial, final = 0.373066 0.000126878 Force max component initial, final = 0.346113 9.14294e-05 Final line search alpha, max atom move = 1 9.14294e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20842 | 0.20842 | 0.20842 | 0.0 | 75.53 Neigh | 0.01051 | 0.01051 | 0.01051 | 0.0 | 3.81 Comm | 0.0092745 | 0.0092745 | 0.0092745 | 0.0 | 3.36 Output | 0.0075562 | 0.0075562 | 0.0075562 | 0.0 | 2.74 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.17 Other | | 0.0397 | | | 14.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1746125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746125 -343.81357 -343.81357 -211.56347 10.649869 -425.73237 -219.60792 -343.81357 0 1746200 -343.81439 -343.81439 -1.7031028 -0.69521722 -6.9340402 2.5199489 -343.81439 0 1746300 -343.8144 -343.8144 0.012455101 0.066812089 -0.025725484 -0.0037213018 -343.8144 0 1746400 -343.8144 -343.8144 -0.12440714 0.12374101 -0.33765401 -0.15930842 -343.8144 0 1746453 -343.8144 -343.8144 0.0070776695 0.057400779 0.004143482 -0.040311252 -343.8144 0 Loop time of 0.191456 on 1 procs for 328 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.813566356 -343.814400246 -343.814400246 Force two-norm initial, final = 0.602609 0.00010702 Force max component initial, final = 0.527289 7.10685e-05 Final line search alpha, max atom move = 1 7.10685e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15062 | 0.15062 | 0.15062 | 0.0 | 78.67 Neigh | 0.011259 | 0.011259 | 0.011259 | 0.0 | 5.88 Comm | 0.0071831 | 0.0071831 | 0.0071831 | 0.0 | 3.75 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.03 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.19 Other | | 0.02197 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 40 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 : 1746453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746453 -343.87376 -343.87376 -278.58048 -6.8856786 -519.83624 -309.01951 -343.87376 0 1746500 -343.87506 -343.87506 12.055355 7.0965982 15.284018 13.785449 -343.87506 0 1746600 -343.87508 -343.87508 -0.24683893 -0.24353487 0.27662849 -0.77361041 -343.87508 0 1746700 -343.87508 -343.87508 -0.18782839 -0.074535061 -0.52533673 0.036386629 -343.87508 0 1746769 -343.87508 -343.87508 -0.046243076 0.0068399631 -0.054519427 -0.091049764 -343.87508 0 Loop time of 0.213285 on 1 procs for 316 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.873755753 -343.875082197 -343.875082197 Force two-norm initial, final = 0.761002 0.000147063 Force max component initial, final = 0.643707 0.000112721 Final line search alpha, max atom move = 1 0.000112721 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14863 | 0.14863 | 0.14863 | 0.0 | 69.69 Neigh | 0.024329 | 0.024329 | 0.024329 | 0.0 | 11.41 Comm | 0.0081327 | 0.0081327 | 0.0081327 | 0.0 | 3.81 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.17 Other | | 0.03176 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1746769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746769 -343.93356 -343.93356 -312.9502 -19.044184 -562.83831 -356.9681 -343.93356 0 1746800 -343.9351 -343.9351 -6.7285225 -5.2000679 -7.1315223 -7.8539774 -343.9351 0 1746900 -343.93515 -343.93515 0.28525246 0.44922419 0.32527621 0.081256979 -343.93515 0 1747000 -343.93515 -343.93515 -0.31507328 -0.48666509 -0.45695916 -0.0015955772 -343.93515 0 1747100 -343.93515 -343.93515 0.19514937 0.28602523 0.001310734 0.29811213 -343.93515 0 1747200 -343.93515 -343.93515 2.8092313e-05 -0.00039697233 -0.00095931741 0.0014405667 -343.93515 0 1747265 -343.93515 -343.93515 -8.4282604e-06 -5.3937479e-05 -4.0366696e-05 6.9019394e-05 -343.93515 0 Loop time of 0.313207 on 1 procs for 496 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.933559593 -343.93514877 -343.93514877 Force two-norm initial, final = 0.838873 2.42077e-07 Force max component initial, final = 0.696784 8.54254e-08 Final line search alpha, max atom move = 1 8.54254e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23734 | 0.23734 | 0.23734 | 0.0 | 75.78 Neigh | 0.028725 | 0.028725 | 0.028725 | 0.0 | 9.17 Comm | 0.011618 | 0.011618 | 0.011618 | 0.0 | 3.71 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.18 Other | | 0.03486 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747265 -343.98517 -343.98517 -284.24207 16.498164 -528.70551 -340.51888 -343.98517 0 1747300 -343.98657 -343.98657 -0.52344007 -1.6947197 -3.1576711 3.2820706 -343.98657 0 1747400 -343.9866 -343.9866 -2.3593859 -0.42159466 -2.7970289 -3.8595342 -343.9866 0 1747500 -343.9866 -343.9866 -0.039317567 -0.093174136 0.088618677 -0.11339724 -343.9866 0 1747600 -343.9866 -343.9866 0.011230836 0.0078480347 0.011605985 0.014238489 -343.9866 0 1747700 -343.9866 -343.9866 1.4486615e-05 -0.00016383014 0.00020242719 4.8627992e-06 -343.9866 0 Loop time of 0.236113 on 1 procs for 435 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.985174128 -343.986604359 -343.986604359 Force two-norm initial, final = 0.791292 3.31571e-07 Force max component initial, final = 0.654356 2.50582e-07 Final line search alpha, max atom move = 1 2.50582e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18371 | 0.18371 | 0.18371 | 0.0 | 77.81 Neigh | 0.013799 | 0.013799 | 0.013799 | 0.0 | 5.84 Comm | 0.0092809 | 0.0092809 | 0.0092809 | 0.0 | 3.93 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.03 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.19 Other | | 0.02879 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1747700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747700 -344.02345 -344.02345 -212.03994 83.272237 -443.14694 -276.24511 -344.02345 0 1747800 -344.02443 -344.02443 2.8541457 2.0970174 -0.93752004 7.4029397 -344.02443 0 1747900 -344.02443 -344.02443 -0.04787417 1.1649417 -0.40759849 -0.90096575 -344.02443 0 1748000 -344.02443 -344.02443 0.0047955518 -0.01173959 0.014589509 0.011536736 -344.02443 0 1748048 -344.02443 -344.02443 0.0092783323 0.0094442909 0.0045938517 0.013796854 -344.02443 0 Loop time of 0.192926 on 1 procs for 348 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.023454717 -344.024434507 -344.024434507 Force two-norm initial, final = 0.66419 2.81043e-05 Force max component initial, final = 0.548335 1.70696e-05 Final line search alpha, max atom move = 1 1.70696e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14723 | 0.14723 | 0.14723 | 0.0 | 76.31 Neigh | 0.013925 | 0.013925 | 0.013925 | 0.0 | 7.22 Comm | 0.0077302 | 0.0077302 | 0.0077302 | 0.0 | 4.01 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.03 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.21 Other | | 0.02358 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1748048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748048 -344.04465 -344.04465 -147.84582 125.75338 -367.56845 -201.72239 -344.04465 0 1748100 -344.0452 -344.0452 7.5826363 5.0345014 12.675168 5.0382398 -344.0452 0 1748200 -344.04521 -344.04521 0.26274772 -0.69132027 0.80475997 0.67480346 -344.04521 0 1748300 -344.04521 -344.04521 0.051876256 0.32938432 -0.48778194 0.31402639 -344.04521 0 1748400 -344.04521 -344.04521 -0.00047832012 -0.0042751299 -0.00040922058 0.0032493901 -344.04521 0 1748500 -344.04521 -344.04521 -0.0033688461 -0.0027103027 -0.0035346629 -0.0038615727 -344.04521 0 1748594 -344.04521 -344.04521 1.7130653e-05 1.2751578e-05 1.5035272e-05 2.3605109e-05 -344.04521 0 Loop time of 0.316131 on 1 procs for 546 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.044646181 -344.045211297 -344.045211297 Force two-norm initial, final = 0.547697 4.32776e-08 Force max component initial, final = 0.454738 2.92007e-08 Final line search alpha, max atom move = 1 2.92007e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25735 | 0.25735 | 0.25735 | 0.0 | 81.41 Neigh | 0.011363 | 0.011363 | 0.011363 | 0.0 | 3.59 Comm | 0.010731 | 0.010731 | 0.010731 | 0.0 | 3.39 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.03 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.17 Other | | 0.03605 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1748594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748594 -344.04609 -344.04609 -39.520075 239.49619 -298.67775 -59.378659 -344.04609 0 1748600 -344.04625 -344.04625 17.462724 148.2957 -123.50413 27.596601 -344.04625 0 1748700 -344.04636 -344.04636 1.3268744 2.1174999 0.136474 1.7266493 -344.04636 0 1748800 -344.04637 -344.04637 1.6110342 0.67409508 2.8809528 1.2780547 -344.04637 0 1748900 -344.04637 -344.04637 0.072559697 0.0054275323 0.054630715 0.15762084 -344.04637 0 1749000 -344.04637 -344.04637 -0.0012650045 0.0047822455 -0.021456701 0.012879442 -344.04637 0 1749100 -344.04637 -344.04637 0.0053405033 -0.0027705405 0.011057072 0.007734978 -344.04637 0 1749200 -344.04637 -344.04637 8.662687e-08 -8.5246512e-06 2.2904676e-07 8.555485e-06 -344.04637 0 1749300 -344.04637 -344.04637 2.0797915e-08 2.3406361e-08 1.9613559e-08 1.9373824e-08 -344.04637 0 1749400 -344.04637 -344.04637 -5.3233007e-09 -9.8816086e-09 3.9736701e-09 -1.0061964e-08 -344.04637 0 1749408 -344.04637 -344.04637 -2.0153655e-10 -8.3453905e-10 3.5541785e-10 -1.2548845e-10 -344.04637 0 Loop time of 0.42522 on 1 procs for 814 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.046085978 -344.046366673 -344.046366673 Force two-norm initial, final = 0.481694 2.0287e-12 Force max component initial, final = 0.369464 1.03194e-12 Final line search alpha, max atom move = 1 1.03194e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34099 | 0.34099 | 0.34099 | 0.0 | 80.19 Neigh | 0.011238 | 0.011238 | 0.011238 | 0.0 | 2.64 Comm | 0.016348 | 0.016348 | 0.016348 | 0.0 | 3.84 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.07 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.21 Other | | 0.05546 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1749408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749408 -344.0227 -344.0227 174.86069 508.24755 -230.43445 246.76898 -344.0227 0 1749500 -344.02395 -344.02395 -2.3051766 -4.0968886 -1.0561868 -1.7624543 -344.02395 0 1749600 -344.02396 -344.02396 1.7092877 1.71534 1.6990524 1.7134706 -344.02396 0 1749700 -344.02396 -344.02396 0.21906892 0.53446109 0.15706046 -0.034314796 -344.02396 0 1749800 -344.02396 -344.02396 0.010226067 0.0063050602 0.013220277 0.011152863 -344.02396 0 1749900 -344.02396 -344.02396 -0.001055858 -0.0015004629 0.0044730108 -0.0061401218 -344.02396 0 1750000 -344.02396 -344.02396 -0.00034279599 -0.0020102659 0.0012741227 -0.00029224477 -344.02396 0 1750100 -344.02396 -344.02396 0.0013549404 0.00079513558 0.0018664185 0.0014032671 -344.02396 0 1750200 -344.02396 -344.02396 -4.661397e-07 -1.152047e-06 -2.5694266e-06 2.3230545e-06 -344.02396 0 1750300 -344.02396 -344.02396 -2.9700621e-09 2.7067293e-09 -2.8220068e-09 -8.7949089e-09 -344.02396 0 1750400 -344.02396 -344.02396 1.1764905e-11 2.618748e-10 6.9795699e-10 -9.2453708e-10 -344.02396 0 1750425 -344.02396 -344.02396 -3.769317e-09 -5.3523801e-09 5.3500791e-10 -6.4905789e-09 -344.02396 0 Loop time of 0.538432 on 1 procs for 1017 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 = -344.022697953 -344.023963729 -344.023963729 Force two-norm initial, final = 0.766228 1.04914e-11 Force max component initial, final = 0.628677 8.02917e-12 Final line search alpha, max atom move = 1 8.02917e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42317 | 0.42317 | 0.42317 | 0.0 | 78.59 Neigh | 0.022337 | 0.022337 | 0.022337 | 0.0 | 4.15 Comm | 0.021726 | 0.021726 | 0.021726 | 0.0 | 4.03 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.05 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.22 Other | | 0.06979 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1750425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750425 -343.96906 -343.96906 432.51648 824.75238 -165.21569 638.01275 -343.96906 0 1750500 -343.97319 -343.97319 -25.392433 -44.804616 -19.219296 -12.153387 -343.97319 0 1750600 -343.97323 -343.97323 -0.083106668 0.51996903 -0.7391594 -0.030129644 -343.97323 0 1750700 -343.97324 -343.97324 -0.32018546 1.9884019 -1.0091661 -1.9397922 -343.97324 0 1750800 -343.97324 -343.97324 -0.016356077 -0.010372101 -0.0095714379 -0.029124692 -343.97324 0 1750900 -343.97324 -343.97324 -0.00035792337 -0.00084547164 -0.00020400797 -2.4290488e-05 -343.97324 0 1750990 -343.97324 -343.97324 -3.3831631e-05 5.7015608e-05 -2.1758976e-05 -0.00013675153 -343.97324 0 Loop time of 0.307698 on 1 procs for 565 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 = -343.96906038 -343.973236771 -343.973236771 Force two-norm initial, final = 1.33109 1.86151e-07 Force max component initial, final = 1.0203 1.69205e-07 Final line search alpha, max atom move = 1 1.69205e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22821 | 0.22821 | 0.22821 | 0.0 | 74.17 Neigh | 0.02719 | 0.02719 | 0.02719 | 0.0 | 8.84 Comm | 0.012609 | 0.012609 | 0.012609 | 0.0 | 4.10 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.04 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.19 Other | | 0.03898 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1750990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750990 -343.88505 -343.88505 622.99891 1022.1854 -105.56833 952.3796 -343.88505 0 1751000 -343.89205 -343.89205 -0.026646537 -21.648105 -30.730711 52.298876 -343.89205 0 1751100 -343.89298 -343.89298 5.1179826 -20.767592 8.5001604 27.621379 -343.89298 0 1751200 -343.89304 -343.89304 0.50777115 -1.7651047 0.23010402 3.0583141 -343.89304 0 1751300 -343.89304 -343.89304 1.0193729 -0.43797375 0.57860876 2.9174836 -343.89304 0 1751400 -343.89305 -343.89305 -0.069907086 -0.034669869 -0.23235285 0.057301456 -343.89305 0 1751500 -343.89305 -343.89305 0.086080375 0.400967 -0.16303844 0.020312565 -343.89305 0 1751600 -343.89305 -343.89305 0.041285158 0.032173173 0.033422416 0.058259884 -343.89305 0 1751700 -343.89305 -343.89305 0.028824462 0.026985449 0.029173344 0.030314592 -343.89305 0 1751800 -343.89305 -343.89305 -2.8165643e-05 -9.1388687e-05 -4.1322167e-07 7.3049804e-06 -343.89305 0 1751817 -343.89305 -343.89305 -9.4095324e-06 -7.6682678e-06 -1.0744838e-05 -9.815492e-06 -343.89305 0 Loop time of 0.463921 on 1 procs for 827 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 = -343.885050251 -343.893046282 -343.893046282 Force two-norm initial, final = 1.77164 2.0411e-08 Force max component initial, final = 1.26491 1.33082e-08 Final line search alpha, max atom move = 1 1.33082e-08 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34525 | 0.34525 | 0.34525 | 0.0 | 74.42 Neigh | 0.043619 | 0.043619 | 0.043619 | 0.0 | 9.40 Comm | 0.018839 | 0.018839 | 0.018839 | 0.0 | 4.06 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.05 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.18 Other | | 0.05514 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2508 ave 2508 max 2508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 156 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751817 -343.77961 -343.77961 669.19801 966.89823 -73.413766 1114.1096 -343.77961 0 1751900 -343.78988 -343.78988 -49.589648 -37.703244 -77.520495 -33.545206 -343.78988 0 1752000 -343.78996 -343.78996 -2.8653006 -2.0604017 -1.4274971 -5.1080031 -343.78996 0 1752100 -343.78997 -343.78997 -0.32171817 0.09271362 -2.2866731 1.228805 -343.78997 0 1752200 -343.78997 -343.78997 0.010152514 0.14717671 -0.027607249 -0.08911192 -343.78997 0 1752300 -343.78997 -343.78997 -0.0013504336 0.0063187939 -0.02437272 0.014002626 -343.78997 0 1752400 -343.78997 -343.78997 -0.00019839788 -0.00045054379 -0.00085213207 0.00070748223 -343.78997 0 1752500 -343.78997 -343.78997 -0.00034153733 -0.00068566438 -0.00037147492 3.2527304e-05 -343.78997 0 1752600 -343.78997 -343.78997 -1.1191287e-06 -1.2437647e-06 -1.0887134e-06 -1.0249082e-06 -343.78997 0 1752700 -343.78997 -343.78997 4.7016267e-10 -1.3878885e-09 -2.5952986e-09 5.393675e-09 -343.78997 0 1752713 -343.78997 -343.78997 1.4875141e-09 1.5364883e-10 6.4019501e-10 3.6686983e-09 -343.78997 0 Loop time of 0.480026 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.779606234 -343.789968854 -343.789968854 Force two-norm initial, final = 1.87498 5.75783e-12 Force max component initial, final = 1.37927 4.54299e-12 Final line search alpha, max atom move = 1 4.54299e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36577 | 0.36577 | 0.36577 | 0.0 | 76.20 Neigh | 0.035497 | 0.035497 | 0.035497 | 0.0 | 7.39 Comm | 0.019298 | 0.019298 | 0.019298 | 0.0 | 4.02 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.04 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.18 Other | | 0.0584 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 130 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 : 1752713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752713 -343.66282 -343.66282 395.14379 311.87932 -90.801971 964.35404 -343.66282 0 1752800 -343.6706 -343.6706 25.22085 11.401589 51.339887 12.921073 -343.6706 0 1752900 -343.67069 -343.67069 -1.7810039 -2.9050037 -1.0035207 -1.4344872 -343.67069 0 1753000 -343.67069 -343.67069 -0.3417368 1.5989827 0.086465616 -2.7106587 -343.67069 0 1753100 -343.67069 -343.67069 0.19905228 0.18002111 0.32597847 0.091157247 -343.67069 0 1753200 -343.67069 -343.67069 -0.009038181 -0.12090925 -0.013468148 0.10726285 -343.67069 0 1753300 -343.67069 -343.67069 0.00075629758 0.00045017716 0.00050876267 0.0013099529 -343.67069 0 1753352 -343.67069 -343.67069 0.00014227786 0.00027102554 0.00019712503 -4.1317006e-05 -343.67069 0 Loop time of 0.454079 on 1 procs for 639 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.662817533 -343.670692573 -343.670692573 Force two-norm initial, final = 1.31145 4.84409e-07 Force max component initial, final = 1.19448 3.35762e-07 Final line search alpha, max atom move = 1 3.35762e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35432 | 0.35432 | 0.35432 | 0.0 | 78.03 Neigh | 0.033157 | 0.033157 | 0.033157 | 0.0 | 7.30 Comm | 0.015086 | 0.015086 | 0.015086 | 0.0 | 3.32 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.16 Other | | 0.05065 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753352 -343.53263 -343.53263 -24.280741 -609.32859 -132.96345 669.44982 -343.53263 0 1753400 -343.53661 -343.53661 -26.100472 -2.0145918 -62.393471 -13.893353 -343.53661 0 1753500 -343.53671 -343.53671 -2.5991969 -1.6228334 -2.4423584 -3.732399 -343.53671 0 1753600 -343.53671 -343.53671 1.3676503 2.1329595 15.593761 -13.62377 -343.53671 0 1753700 -343.53672 -343.53672 -0.69385003 -0.50147014 -0.38524465 -1.1948353 -343.53672 0 1753800 -343.53672 -343.53672 -0.019608498 -0.096902777 0.076857813 -0.038780529 -343.53672 0 1753900 -343.53672 -343.53672 -0.005611226 -0.0081715808 -0.018217132 0.0095550349 -343.53672 0 1754000 -343.53672 -343.53672 0.018637119 0.029778225 0.01072992 0.015403212 -343.53672 0 1754100 -343.53672 -343.53672 -6.4737838e-05 0.0014477609 -0.0025897434 0.00094776895 -343.53672 0 1754200 -343.53672 -343.53672 5.2993557e-07 1.0093733e-05 1.5937563e-05 -2.4441489e-05 -343.53672 0 1754300 -343.53672 -343.53672 7.7127635e-06 4.1703182e-06 9.6785333e-06 9.289439e-06 -343.53672 0 1754400 -343.53672 -343.53672 1.4766294e-08 -3.3789302e-08 -2.9442296e-08 1.0753048e-07 -343.53672 0 1754500 -343.53672 -343.53672 -2.2871299e-09 -2.3166592e-08 6.8195396e-09 9.485663e-09 -343.53672 0 1754534 -343.53672 -343.53672 -4.8874606e-10 4.2810829e-09 2.4398983e-09 -8.1872194e-09 -343.53672 0 Loop time of 0.803399 on 1 procs for 1182 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.532629405 -343.536715507 -343.536715507 Force two-norm initial, final = 1.16079 1.23896e-11 Force max component initial, final = 0.829452 1.01389e-11 Final line search alpha, max atom move = 1 1.01389e-11 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61195 | 0.61195 | 0.61195 | 0.0 | 76.17 Neigh | 0.029568 | 0.029568 | 0.029568 | 0.0 | 3.68 Comm | 0.044157 | 0.044157 | 0.044157 | 0.0 | 5.50 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.03 Modify | 0.0012836 | 0.0012836 | 0.0012836 | 0.0 | 0.16 Other | | 0.1162 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 1754534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754534 -343.39028 -343.39028 -201.60271 -1033.1812 -150.86332 579.23641 -343.39028 0 1754600 -343.39345 -343.39345 10.647429 -9.9018045 36.582848 5.2612436 -343.39345 0 1754700 -343.3935 -343.3935 4.0700297 3.8073353 4.5464506 3.8563032 -343.3935 0 1754800 -343.39351 -343.39351 0.067706097 0.7357442 -0.4047704 -0.1278555 -343.39351 0 1754900 -343.39351 -343.39351 0.017980583 0.038009498 0.022576084 -0.0066438335 -343.39351 0 1755000 -343.39351 -343.39351 0.0041426121 0.0071871668 0.0038776755 0.0013629942 -343.39351 0 1755100 -343.39351 -343.39351 8.9545003e-07 1.1172858e-06 2.4355793e-07 1.3255063e-06 -343.39351 0 1755200 -343.39351 -343.39351 2.1933958e-08 2.1379067e-08 2.3709061e-08 2.0713745e-08 -343.39351 0 1755258 -343.39351 -343.39351 -3.0296158e-09 -6.8786081e-09 -6.1303536e-09 3.9201143e-09 -343.39351 0 Loop time of 0.506027 on 1 procs for 724 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.390278118 -343.393508573 -343.393508573 Force two-norm initial, final = 1.49347 1.29328e-11 Force max component initial, final = 1.28005 8.52875e-12 Final line search alpha, max atom move = 1 8.52875e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39287 | 0.39287 | 0.39287 | 0.0 | 77.64 Neigh | 0.035096 | 0.035096 | 0.035096 | 0.0 | 6.94 Comm | 0.016376 | 0.016376 | 0.016376 | 0.0 | 3.24 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.04 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.16 Other | | 0.06069 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1755258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755258 -343.24861 -343.24861 -89.14785 -865.84697 -122.83151 721.23494 -343.24861 0 1755300 -343.25268 -343.25268 28.379152 28.176537 49.632934 7.3279864 -343.25268 0 1755400 -343.25281 -343.25281 -2.143731 -2.7549292 -2.9642063 -0.71205747 -343.25281 0 1755500 -343.25283 -343.25283 -0.058834627 1.1797239 -1.7874957 0.43126792 -343.25283 0 1755600 -343.25283 -343.25283 -0.51047632 0.24014438 -1.6124083 -0.159165 -343.25283 0 1755700 -343.25283 -343.25283 -0.10375909 -0.21062463 -0.033042249 -0.0676104 -343.25283 0 1755800 -343.25283 -343.25283 0.0067830102 0.0085657989 0.010251743 0.0015314888 -343.25283 0 1755825 -343.25283 -343.25283 -0.0010428666 -0.0042636763 -0.0049532953 0.0060883717 -343.25283 0 Loop time of 0.444877 on 1 procs for 567 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.248606329 -343.252833192 -343.252833192 Force two-norm initial, final = 1.42569 2.58559e-05 Force max component initial, final = 1.07253 7.5372e-06 Final line search alpha, max atom move = 1 7.5372e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31196 | 0.31196 | 0.31196 | 0.0 | 70.12 Neigh | 0.070126 | 0.070126 | 0.070126 | 0.0 | 15.76 Comm | 0.013535 | 0.013535 | 0.013535 | 0.0 | 3.04 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.13 Other | | 0.04858 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 139 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 : 1755825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755825 -343.12039 -343.12039 65.731439 -587.21948 -72.060187 856.47399 -343.12039 0 1755900 -343.12556 -343.12556 21.428307 9.3457453 34.887314 20.051861 -343.12556 0 1756000 -343.12569 -343.12569 2.3404511 8.1835128 -3.9621053 2.7999458 -343.12569 0 1756100 -343.12569 -343.12569 -0.082515903 -0.11979537 -0.056356651 -0.071395688 -343.12569 0 1756200 -343.12569 -343.12569 -0.032281573 0.31049809 -0.12334551 -0.2839973 -343.12569 0 1756300 -343.12569 -343.12569 -0.01500939 -0.0036412056 -0.030772899 -0.010614066 -343.12569 0 1756400 -343.12569 -343.12569 -0.0028763442 -0.00027871383 -0.0010933395 -0.0072569794 -343.12569 0 1756500 -343.12569 -343.12569 -0.0048776707 -0.0074787062 -0.0058091569 -0.0013451489 -343.12569 0 1756600 -343.12569 -343.12569 4.4669899e-07 1.6954626e-06 2.0424642e-06 -2.3978298e-06 -343.12569 0 1756700 -343.12569 -343.12569 -5.8058345e-10 -6.2592449e-09 1.3943118e-09 3.1231827e-09 -343.12569 0 1756709 -343.12569 -343.12569 6.7192385e-09 7.2880082e-09 9.9348786e-09 2.9348289e-09 -343.12569 0 Loop time of 0.641469 on 1 procs for 884 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.120387446 -343.12569272 -343.12569272 Force two-norm initial, final = 1.32055 1.8197e-11 Force max component initial, final = 1.06084 1.2305e-11 Final line search alpha, max atom move = 1 1.2305e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4918 | 0.4918 | 0.4918 | 0.0 | 76.67 Neigh | 0.047354 | 0.047354 | 0.047354 | 0.0 | 7.38 Comm | 0.030693 | 0.030693 | 0.030693 | 0.0 | 4.78 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.03 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.15 Other | | 0.07046 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 135 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 : 1756709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756709 -343.01409 -343.01409 162.7304 -374.74841 -29.053587 891.99319 -343.01409 0 1756800 -343.01952 -343.01952 -40.34227 -53.833373 -41.82779 -25.365648 -343.01952 0 1756900 -343.01957 -343.01957 -5.8059356 -12.866332 -2.0424624 -2.5090124 -343.01957 0 1757000 -343.01958 -343.01958 -1.1585145 -0.79052731 -1.3633594 -1.3216567 -343.01958 0 1757100 -343.01958 -343.01958 0.0013072774 -0.070595594 -0.0054519344 0.079969361 -343.01958 0 1757177 -343.01958 -343.01958 0.0064351767 0.0049073992 0.003946008 0.010452123 -343.01958 0 Loop time of 0.434147 on 1 procs for 468 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.014086892 -343.019578076 -343.019578076 Force two-norm initial, final = 1.23424 1.51349e-05 Force max component initial, final = 1.10496 1.29444e-05 Final line search alpha, max atom move = 1 1.29444e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31743 | 0.31743 | 0.31743 | 0.0 | 73.12 Neigh | 0.035299 | 0.035299 | 0.035299 | 0.0 | 8.13 Comm | 0.012266 | 0.012266 | 0.012266 | 0.0 | 2.83 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.12 Other | | 0.06853 | | | 15.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757177 -342.93232 -342.93232 191.79902 -244.67519 -2.7040998 822.77636 -342.93232 0 1757200 -342.9365 -342.9365 -18.711476 -30.896096 -26.479003 1.2406698 -342.9365 0 1757300 -342.93687 -342.93687 -11.225194 -17.056732 -4.6153794 -12.003469 -342.93687 0 1757400 -342.93689 -342.93689 -1.7020228 -6.1560678 0.90844114 0.14155814 -342.93689 0 1757500 -342.93689 -342.93689 -0.075121163 -0.037941603 0.043853511 -0.2312754 -342.93689 0 1757600 -342.93689 -342.93689 -0.0045110681 -0.31706988 -0.15680417 0.46034084 -342.93689 0 1757700 -342.93689 -342.93689 -0.017609413 -0.047347919 -0.050089264 0.044608943 -342.93689 0 1757735 -342.93689 -342.93689 -0.0056376423 -0.043618226 -0.005569463 0.032274762 -342.93689 0 Loop time of 0.597859 on 1 procs for 558 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.93232312 -342.936892496 -342.936892496 Force two-norm initial, final = 1.09669 9.08733e-05 Force max component initial, final = 1.01943 5.40685e-05 Final line search alpha, max atom move = 1 5.40685e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43135 | 0.43135 | 0.43135 | 0.0 | 72.15 Neigh | 0.063257 | 0.063257 | 0.063257 | 0.0 | 10.58 Comm | 0.043677 | 0.043677 | 0.043677 | 0.0 | 7.31 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.09 Other | | 0.05895 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 132 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 : 1757735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757735 -342.87267 -342.87267 191.15897 -142.59315 11.290297 704.77977 -342.87267 0 1757800 -342.87585 -342.87585 -71.97934 -146.08213 -47.578251 -22.277633 -342.87585 0 1757900 -342.87595 -342.87595 -1.8351975 -0.73321341 -2.7747244 -1.9976545 -342.87595 0 1758000 -342.87595 -342.87595 -1.4179275 9.8132046 -0.61917056 -13.447817 -342.87595 0 1758100 -342.87595 -342.87595 -0.3779079 0.19789531 -0.30774454 -1.0238745 -342.87595 0 1758200 -342.87595 -342.87595 -0.099950053 -0.061266779 -0.090032035 -0.14855134 -342.87595 0 1758300 -342.87595 -342.87595 -0.1202669 -0.13549751 -0.059349664 -0.16595352 -342.87595 0 1758400 -342.87595 -342.87595 -0.11689729 -0.1170938 -0.15488788 -0.078710185 -342.87595 0 1758500 -342.87595 -342.87595 -0.010692046 -0.0069533877 -0.014609076 -0.010513674 -342.87595 0 1758600 -342.87595 -342.87595 -4.8985016e-06 5.7148018e-05 1.9174124e-05 -9.1017647e-05 -342.87595 0 1758700 -342.87595 -342.87595 -3.4937667e-08 6.472582e-07 -3.2665483e-07 -4.2541637e-07 -342.87595 0 1758791 -342.87595 -342.87595 5.0409716e-08 7.3933426e-08 4.3999123e-08 3.3296598e-08 -342.87595 0 Loop time of 1.07 on 1 procs for 1056 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.872672447 -342.875952979 -342.875952979 Force two-norm initial, final = 0.919819 1.15201e-10 Force max component initial, final = 0.873436 9.16591e-11 Final line search alpha, max atom move = 1 9.16591e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82389 | 0.82389 | 0.82389 | 0.0 | 77.00 Neigh | 0.074692 | 0.074692 | 0.074692 | 0.0 | 6.98 Comm | 0.048765 | 0.048765 | 0.048765 | 0.0 | 4.56 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.10 Other | | 0.1214 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 124 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758791 -342.83131 -342.83131 174.16267 -63.104881 18.835208 566.75767 -342.83131 0 1758800 -342.83292 -342.83292 -38.91821 -26.400279 -40.161352 -50.192999 -342.83292 0 1758900 -342.83338 -342.83338 8.5520218 22.464102 0.74267325 2.4492904 -342.83338 0 1759000 -342.8334 -342.8334 1.9668918 5.5395281 0.2542696 0.10687763 -342.8334 0 1759100 -342.8334 -342.8334 -0.072792634 -1.0866015 0.67191796 0.19630564 -342.8334 0 1759200 -342.8334 -342.8334 0.66564191 0.33951236 0.23369401 1.4237193 -342.8334 0 1759300 -342.8334 -342.8334 0.19860451 0.062830426 0.14069831 0.39228481 -342.8334 0 1759400 -342.8334 -342.8334 0.029645593 0.032106571 0.028528383 0.028301824 -342.8334 0 1759500 -342.8334 -342.8334 0.013942735 -0.26038729 0.19811052 0.10410498 -342.8334 0 1759600 -342.8334 -342.8334 0.0091254982 0.0119781 0.0068213065 0.0085770888 -342.8334 0 1759700 -342.8334 -342.8334 -0.00019444053 -0.0014308637 0.0019212103 -0.0010736682 -342.8334 0 1759800 -342.8334 -342.8334 6.753407e-05 1.3359363e-05 -6.458484e-05 0.00025382769 -342.8334 0 1759900 -342.8334 -342.8334 8.2836357e-08 3.1016521e-07 -1.8841865e-07 1.2676251e-07 -342.8334 0 1759989 -342.8334 -342.8334 1.3074223e-08 2.7793679e-08 1.8397673e-08 -6.9686838e-09 -342.8334 0 Loop time of 1.12145 on 1 procs for 1198 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.831308431 -342.833401571 -342.833401571 Force two-norm initial, final = 0.730279 5.77754e-11 Force max component initial, final = 0.702541 3.44616e-11 Final line search alpha, max atom move = 1 3.44616e-11 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82834 | 0.82834 | 0.82834 | 0.0 | 73.86 Neigh | 0.063263 | 0.063263 | 0.063263 | 0.0 | 5.64 Comm | 0.049827 | 0.049827 | 0.049827 | 0.0 | 4.44 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.10 Other | | 0.1786 | | | 15.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 136 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759989 -342.80481 -342.80481 143.05276 -9.9338281 21.654343 417.43777 -342.80481 0 1760000 -342.8057 -342.8057 15.59402 13.651982 12.766276 20.363804 -342.8057 0 1760100 -342.80596 -342.80596 -4.2632007 -14.550942 -2.408566 4.1699062 -342.80596 0 1760200 -342.80597 -342.80597 -0.045078019 -0.10305149 0.028690526 -0.060873088 -342.80597 0 1760300 -342.80597 -342.80597 -0.48030329 -0.49773979 -0.73486367 -0.2083064 -342.80597 0 1760400 -342.80597 -342.80597 -0.049430285 -0.044157939 -0.074763722 -0.029369194 -342.80597 0 1760500 -342.80597 -342.80597 -0.04359149 -0.059717734 -0.136371 0.065314261 -342.80597 0 1760600 -342.80597 -342.80597 -0.0070932634 0.0050573596 -0.041169503 0.014832353 -342.80597 0 1760700 -342.80597 -342.80597 -0.0046257821 -0.010737942 -0.01007995 0.0069405456 -342.80597 0 1760718 -342.80597 -342.80597 -0.0010270487 -0.0078751993 -0.0027602646 0.0075543176 -342.80597 0 Loop time of 0.72258 on 1 procs for 729 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.8048112 -342.805966071 -342.805966071 Force two-norm initial, final = 0.535649 1.51645e-05 Force max component initial, final = 0.517548 9.76559e-06 Final line search alpha, max atom move = 1 9.76559e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57547 | 0.57547 | 0.57547 | 0.0 | 79.64 Neigh | 0.082268 | 0.082268 | 0.082268 | 0.0 | 11.39 Comm | 0.012533 | 0.012533 | 0.012533 | 0.0 | 1.73 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.08 Other | | 0.05155 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760718 -342.79074 -342.79074 90.821449 9.2940286 16.583662 246.58666 -342.79074 0 1760800 -342.79118 -342.79118 -11.662832 -16.95239 -22.018597 3.9824899 -342.79118 0 1760900 -342.79119 -342.79119 0.16490701 -6.7935636 7.5946741 -0.30638946 -342.79119 0 1761000 -342.79119 -342.79119 0.51300606 0.55283112 0.36493403 0.62125303 -342.79119 0 1761100 -342.79119 -342.79119 1.9884746 2.5602473 1.2616129 2.1435635 -342.79119 0 1761200 -342.79119 -342.79119 0.031749666 0.00043385948 0.012077557 0.082737582 -342.79119 0 1761300 -342.79119 -342.79119 -0.064471102 -0.076173236 -0.090654544 -0.026585526 -342.79119 0 1761326 -342.79119 -342.79119 -0.0025784332 -0.00069584223 -0.0034105887 -0.0036288687 -342.79119 0 Loop time of 0.63844 on 1 procs for 608 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.790739809 -342.791190483 -342.791190483 Force two-norm initial, final = 0.317939 6.35598e-06 Force max component initial, final = 0.305771 4.49987e-06 Final line search alpha, max atom move = 1 4.49987e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50145 | 0.50145 | 0.50145 | 0.0 | 78.54 Neigh | 0.029016 | 0.029016 | 0.029016 | 0.0 | 4.54 Comm | 0.025056 | 0.025056 | 0.025056 | 0.0 | 3.92 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.10 Other | | 0.08208 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1761326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761326 -342.78774 -342.78774 22.741277 4.4357029 4.5927712 59.195358 -342.78774 0 1761400 -342.78783 -342.78783 -0.53253894 -1.1817148 -0.57061356 0.15471153 -342.78783 0 1761500 -342.78784 -342.78784 0.065995381 0.3322788 0.80211083 -0.93640349 -342.78784 0 1761600 -342.78784 -342.78784 -0.011844348 0.29272653 0.032622661 -0.36088223 -342.78784 0 1761700 -342.78784 -342.78784 -0.093909775 -0.12764311 -0.0529422 -0.10114402 -342.78784 0 1761800 -342.78784 -342.78784 8.2463224e-05 -0.00029398256 -6.5597314e-05 0.00060696955 -342.78784 0 1761885 -342.78784 -342.78784 -0.0012494166 -0.00082835152 -0.0012590386 -0.0016608596 -342.78784 0 Loop time of 0.426672 on 1 procs for 559 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.78773753 -342.787836122 -342.787836122 Force two-norm initial, final = 0.0834552 2.78698e-06 Force max component initial, final = 0.0734103 2.0597e-06 Final line search alpha, max atom move = 1 2.0597e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3706 | 0.3706 | 0.3706 | 0.0 | 86.86 Neigh | 0.0081186 | 0.0081186 | 0.0081186 | 0.0 | 1.90 Comm | 0.010077 | 0.010077 | 0.010077 | 0.0 | 2.36 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.13 Other | | 0.03721 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761885 -342.79545 -342.79545 -50.027304 -8.5604121 -9.9342006 -131.5873 -342.79545 0 1761900 -342.79561 -342.79561 -0.83520809 9.7669543 12.482784 -24.755363 -342.79561 0 1762000 -342.79564 -342.79564 -1.2137261 -0.19583778 -1.263915 -2.1814256 -342.79564 0 1762100 -342.79564 -342.79564 0.14242423 0.59672821 -0.73690269 0.56744716 -342.79564 0 1762200 -342.79564 -342.79564 -0.10184193 -0.64724739 0.11904724 0.22267437 -342.79564 0 1762300 -342.79564 -342.79564 0.25948825 0.24412441 0.38677915 0.14756118 -342.79564 0 1762400 -342.79564 -342.79564 -0.015528436 -0.011790133 0.020287774 -0.055082949 -342.79564 0 1762500 -342.79564 -342.79564 -0.0059790134 0.01727966 -0.030502764 -0.0047139365 -342.79564 0 1762537 -342.79564 -342.79564 0.021658653 0.024890701 0.033644978 0.0064402781 -342.79564 0 Loop time of 0.310355 on 1 procs for 652 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 = -342.795454408 -342.795640674 -342.795640674 Force two-norm initial, final = 0.172216 5.73259e-05 Force max component initial, final = 0.16319 4.17232e-05 Final line search alpha, max atom move = 1 4.17232e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24746 | 0.24746 | 0.24746 | 0.0 | 79.73 Neigh | 0.012688 | 0.012688 | 0.012688 | 0.0 | 4.09 Comm | 0.011741 | 0.011741 | 0.011741 | 0.0 | 3.78 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.05 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.19 Other | | 0.03774 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762537 -342.81456 -342.81456 -109.47353 -5.4673759 -19.075972 -303.87725 -342.81456 0 1762600 -342.81521 -342.81521 0.96522463 -3.6896776 -18.801361 25.386712 -342.81521 0 1762700 -342.81523 -342.81523 -2.4252306 -2.5110584 -2.1719956 -2.5926378 -342.81523 0 1762800 -342.81523 -342.81523 -0.010948689 -0.20073084 0.0082073908 0.15967738 -342.81523 0 1762900 -342.81523 -342.81523 0.50040032 -0.074968978 0.41803352 1.1581364 -342.81523 0 1763000 -342.81523 -342.81523 0.051884539 0.086869772 0.044459982 0.024323864 -342.81523 0 1763044 -342.81523 -342.81523 0.039131659 0.045755507 0.047315509 0.024323961 -342.81523 0 Loop time of 0.257945 on 1 procs for 507 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 = -342.814556069 -342.815229214 -342.815229214 Force two-norm initial, final = 0.390427 0.000129984 Force max component initial, final = 0.376838 5.86692e-05 Final line search alpha, max atom move = 1 5.86692e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19771 | 0.19771 | 0.19771 | 0.0 | 76.65 Neigh | 0.019765 | 0.019765 | 0.019765 | 0.0 | 7.66 Comm | 0.010151 | 0.010151 | 0.010151 | 0.0 | 3.94 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.04 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.17 Other | | 0.02978 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1763044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763044 -342.8469 -342.8469 -144.97891 30.823185 -19.420232 -446.33968 -342.8469 0 1763100 -342.84823 -342.84823 -7.9881741 -11.420908 -10.295289 -2.2483253 -342.84823 0 1763200 -342.84831 -342.84831 -15.301308 -5.9074701 -19.658403 -20.338051 -342.84831 0 1763300 -342.84832 -342.84832 -1.7589689 1.4864249 -6.9030475 0.13971592 -342.84832 0 1763400 -342.84832 -342.84832 -0.02837995 -0.15186798 0.031227548 0.035500584 -342.84832 0 1763500 -342.84832 -342.84832 -0.2243226 -0.35358541 -0.32199808 0.0026156985 -342.84832 0 1763600 -342.84832 -342.84832 -0.0034813799 0.010236199 -0.0042357319 -0.016444607 -342.84832 0 1763700 -342.84832 -342.84832 -0.00048847027 -0.0027735737 -2.2134622e-05 0.0013302975 -342.84832 0 1763800 -342.84832 -342.84832 7.8133221e-06 -6.0006559e-05 7.2007609e-05 1.1438916e-05 -342.84832 0 1763844 -342.84832 -342.84832 7.3258071e-06 6.9706572e-06 9.8816702e-06 5.1250938e-06 -342.84832 0 Loop time of 0.704059 on 1 procs for 800 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.846902779 -342.848318737 -342.848318737 Force two-norm initial, final = 0.573127 1.67983e-08 Force max component initial, final = 0.553436 1.22509e-08 Final line search alpha, max atom move = 1 1.22509e-08 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52272 | 0.52272 | 0.52272 | 0.0 | 74.24 Neigh | 0.036972 | 0.036972 | 0.036972 | 0.0 | 5.25 Comm | 0.032868 | 0.032868 | 0.032868 | 0.0 | 4.67 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.12 Other | | 0.1105 | | | 15.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 132 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763844 -342.8954 -342.8954 -161.18587 97.594299 -13.666128 -567.48577 -342.8954 0 1763900 -342.89765 -342.89765 10.222901 12.299537 12.825571 5.5435939 -342.89765 0 1764000 -342.89774 -342.89774 1.2420252 1.9641363 -0.27875935 2.0406986 -342.89774 0 1764100 -342.89775 -342.89775 0.30764542 -0.42472032 0.34660336 1.0010532 -342.89775 0 1764200 -342.89775 -342.89775 0.094909841 0.090737285 0.32661474 -0.1326225 -342.89775 0 1764300 -342.89775 -342.89775 -0.082042856 -0.1241621 -0.030951792 -0.091014672 -342.89775 0 1764400 -342.89775 -342.89775 -0.10518948 -0.052943558 -0.3783944 0.11576951 -342.89775 0 1764500 -342.89775 -342.89775 -0.12336689 -0.10246045 -0.053254968 -0.21438526 -342.89775 0 1764600 -342.89775 -342.89775 -0.0060676537 -0.037448753 -0.16415333 0.18339913 -342.89775 0 1764700 -342.89775 -342.89775 0.011127899 0.016342525 0.0042807802 0.012760393 -342.89775 0 1764800 -342.89775 -342.89775 -0.00096526759 -0.00094208866 -0.00090936409 -0.00104435 -342.89775 0 1764900 -342.89775 -342.89775 1.1293003e-07 1.8423105e-05 -1.4104849e-05 -3.9794656e-06 -342.89775 0 1765000 -342.89775 -342.89775 -7.7367127e-08 2.951249e-08 -1.7691626e-07 -8.4697608e-08 -342.89775 0 1765100 -342.89775 -342.89775 1.3821552e-08 5.3672262e-09 1.5089604e-08 2.1007826e-08 -342.89775 0 1765110 -342.89775 -342.89775 -3.1535557e-09 5.2163704e-11 -2.2594238e-09 -7.2534069e-09 -342.89775 0 Loop time of 1.22306 on 1 procs for 1266 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.895399011 -342.89775092 -342.89775092 Force two-norm initial, final = 0.73646 9.92432e-12 Force max component initial, final = 0.703529 8.99279e-12 Final line search alpha, max atom move = 1 8.99279e-12 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0489 | 1.0489 | 1.0489 | 0.0 | 85.76 Neigh | 0.05515 | 0.05515 | 0.05515 | 0.0 | 4.51 Comm | 0.022991 | 0.022991 | 0.022991 | 0.0 | 1.88 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.03 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.10 Other | | 0.0945 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 138 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765110 -342.96348 -342.96348 -166.62719 184.11421 -4.7915967 -679.20417 -342.96348 0 1765200 -342.96694 -342.96694 19.78254 9.9719157 28.605435 20.770271 -342.96694 0 1765300 -342.96699 -342.96699 -0.32623304 -0.10047894 -0.32270329 -0.55551689 -342.96699 0 1765400 -342.96699 -342.96699 -1.0042074 -0.64840879 -1.2319055 -1.1323078 -342.96699 0 1765500 -342.96699 -342.96699 -0.22221424 -0.17679255 0.25253397 -0.74238414 -342.96699 0 1765600 -342.96699 -342.96699 0.071645755 -0.080631027 0.12830616 0.16726214 -342.96699 0 1765700 -342.96699 -342.96699 0.10554951 0.058397223 0.13233301 0.12591831 -342.96699 0 1765800 -342.96699 -342.96699 0.0084151528 0.00063357533 0.013632197 0.010979686 -342.96699 0 1765900 -342.96699 -342.96699 0.0015719513 0.001581268 0.0017549458 0.0013796401 -342.96699 0 1766000 -342.96699 -342.96699 1.6713047e-06 -2.2341965e-06 3.3098084e-05 -2.5849973e-05 -342.96699 0 1766100 -342.96699 -342.96699 -7.5743326e-06 -9.1986289e-06 -8.1918875e-06 -5.3324815e-06 -342.96699 0 1766200 -342.96699 -342.96699 -8.1372406e-09 -8.3053096e-08 -4.4063215e-08 1.0270459e-07 -342.96699 0 1766300 -342.96699 -342.96699 2.4822901e-09 1.0667344e-08 1.0586413e-09 -4.2791152e-09 -342.96699 0 1766347 -342.96699 -342.96699 -4.1967905e-09 -9.4093519e-09 -9.5696226e-09 6.3886032e-09 -342.96699 0 Loop time of 0.812146 on 1 procs for 1237 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.963476987 -342.966993614 -342.966993614 Force two-norm initial, final = 0.898878 2.34068e-11 Force max component initial, final = 0.841856 1.18593e-11 Final line search alpha, max atom move = 1 1.18593e-11 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61693 | 0.61693 | 0.61693 | 0.0 | 75.96 Neigh | 0.04136 | 0.04136 | 0.04136 | 0.0 | 5.09 Comm | 0.036947 | 0.036947 | 0.036947 | 0.0 | 4.55 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.03 Modify | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.15 Other | | 0.1154 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766347 -343.05433 -343.05433 -153.94005 292.51546 11.066174 -765.40179 -343.05433 0 1766400 -343.05874 -343.05874 -7.5537272 -6.8529982 -5.4496744 -10.358509 -343.05874 0 1766500 -343.05894 -343.05894 4.5445743 6.1549057 2.567466 4.9113513 -343.05894 0 1766600 -343.05894 -343.05894 0.019280103 0.20869043 -0.16188954 0.011039418 -343.05894 0 1766700 -343.05894 -343.05894 0.11799373 0.096726862 0.13356439 0.12368993 -343.05894 0 1766800 -343.05894 -343.05894 -0.015799118 0.020295431 0.033704674 -0.10139746 -343.05894 0 1766900 -343.05894 -343.05894 -0.0073516469 -0.02422843 -0.0066110164 0.0087845056 -343.05894 0 1767000 -343.05894 -343.05894 -0.0034624952 -0.015390938 0.003845864 0.0011575888 -343.05894 0 1767014 -343.05894 -343.05894 -0.0044280744 0.011207978 -0.0025802174 -0.021911984 -343.05894 0 Loop time of 0.314818 on 1 procs for 667 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 = -343.054333965 -343.058942898 -343.058942898 Force two-norm initial, final = 1.04494 3.34841e-05 Force max component initial, final = 0.948475 2.7158e-05 Final line search alpha, max atom move = 1 2.7158e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2387 | 0.2387 | 0.2387 | 0.0 | 75.82 Neigh | 0.027204 | 0.027204 | 0.027204 | 0.0 | 8.64 Comm | 0.012726 | 0.012726 | 0.012726 | 0.0 | 4.04 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.04 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.18 Other | | 0.0355 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1767014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767014 -343.16897 -343.16897 -106.46553 438.09518 39.943375 -797.43515 -343.16897 0 1767100 -343.17399 -343.17399 -8.781686 -9.5437804 -12.082515 -4.7187625 -343.17399 0 1767200 -343.17407 -343.17407 -9.3794793 -5.1051759 -13.15169 -9.8815718 -343.17407 0 1767300 -343.17409 -343.17409 0.44461404 -0.54474309 0.031212307 1.8473729 -343.17409 0 1767400 -343.17409 -343.17409 -0.20860428 -0.032143877 -0.10244529 -0.49122369 -343.17409 0 1767500 -343.17409 -343.17409 -0.036235009 0.00112919 0.042335649 -0.15216987 -343.17409 0 1767600 -343.17409 -343.17409 -0.27001931 -0.2776647 -0.2326551 -0.29973812 -343.17409 0 1767700 -343.17409 -343.17409 -0.022197123 -0.019125823 -0.029658379 -0.017807167 -343.17409 0 1767800 -343.17409 -343.17409 0.0020078336 -0.00034447419 0.017195673 -0.010827698 -343.17409 0 1767900 -343.17409 -343.17409 0.030469793 0.022171066 0.034373161 0.034865151 -343.17409 0 1768000 -343.17409 -343.17409 -0.00092036072 0.00012009917 -0.00063496189 -0.0022462194 -343.17409 0 1768100 -343.17409 -343.17409 0.00064741914 0.0011319403 0.0012844349 -0.00047411773 -343.17409 0 1768200 -343.17409 -343.17409 -5.315062e-09 -3.5247844e-08 2.0326813e-08 -1.0241547e-09 -343.17409 0 1768300 -343.17409 -343.17409 9.6767206e-09 1.4302678e-08 6.5094524e-09 8.2180313e-09 -343.17409 0 1768400 -343.17409 -343.17409 -4.318036e-10 9.2951403e-10 5.0902993e-09 -7.3152241e-09 -343.17409 0 1768424 -343.17409 -343.17409 2.7464921e-09 1.1313979e-09 2.5111239e-09 4.5969545e-09 -343.17409 0 Loop time of 1.01565 on 1 procs for 1410 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.168974655 -343.174093781 -343.174093781 Force two-norm initial, final = 1.15766 7.00673e-12 Force max component initial, final = 0.987941 5.69685e-12 Final line search alpha, max atom move = 1 5.69685e-12 Iterations, force evaluations = 1410 2820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.802 | 0.802 | 0.802 | 0.0 | 78.96 Neigh | 0.03518 | 0.03518 | 0.03518 | 0.0 | 3.46 Comm | 0.02489 | 0.02489 | 0.02489 | 0.0 | 2.45 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.03 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.12 Other | | 0.1521 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8519 ave 8519 max 8519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8519 Ave neighs/atom = 73.4397 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 : 1768424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768424 -343.30323 -343.30323 5.4891342 671.30908 83.817709 -738.65939 -343.30323 0 1768500 -343.30781 -343.30781 -96.472771 -62.576364 -95.19987 -131.64208 -343.30781 0 1768600 -343.30789 -343.30789 1.7296214 2.827566 0.88562265 1.4756756 -343.30789 0 1768700 -343.30789 -343.30789 0.42114156 0.20036139 -0.49455678 1.5576201 -343.30789 0 1768800 -343.30789 -343.30789 -0.29855071 -0.27614837 -0.52441798 -0.095085782 -343.30789 0 1768900 -343.30789 -343.30789 0.00011654459 0.00083307757 -0.00039595298 -8.7490823e-05 -343.30789 0 1769000 -343.30789 -343.30789 7.0761751e-07 -4.8638941e-05 2.2439951e-05 2.8321842e-05 -343.30789 0 1769100 -343.30789 -343.30789 7.4151676e-08 5.6297274e-08 6.2423191e-08 1.0373456e-07 -343.30789 0 1769200 -343.30789 -343.30789 -2.676811e-08 -2.6862444e-08 -2.7487086e-08 -2.59548e-08 -343.30789 0 1769300 -343.30789 -343.30789 8.5454184e-10 -2.4534306e-10 4.5217778e-09 -1.7128092e-09 -343.30789 0 1769376 -343.30789 -343.30789 1.2036779e-10 1.0133268e-09 3.7052548e-10 -1.0227489e-09 -343.30789 0 Loop time of 0.418267 on 1 procs for 952 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 = -343.303228445 -343.307888903 -343.307888903 Force two-norm initial, final = 1.26429 2.44379e-12 Force max component initial, final = 0.91496 1.26746e-12 Final line search alpha, max atom move = 1 1.26746e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32051 | 0.32051 | 0.32051 | 0.0 | 76.63 Neigh | 0.028698 | 0.028698 | 0.028698 | 0.0 | 6.86 Comm | 0.017047 | 0.017047 | 0.017047 | 0.0 | 4.08 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.05 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.20 Other | | 0.05097 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 127 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769376 -343.44787 -343.44787 150.84387 937.11083 128.9259 -613.50512 -343.44787 0 1769400 -343.45114 -343.45114 -58.547161 -32.219367 -99.35294 -44.069176 -343.45114 0 1769500 -343.45148 -343.45148 -2.1919783 -3.5004466 0.11483577 -3.190324 -343.45148 0 1769600 -343.45152 -343.45152 -0.56926609 -0.35030904 -0.94229242 -0.4151968 -343.45152 0 1769700 -343.45153 -343.45153 -0.00031905042 -0.0015680285 0.0012077721 -0.00059689486 -343.45153 0 1769800 -343.45153 -343.45153 0.0072616513 0.010016684 0.0053721737 0.0063960965 -343.45153 0 1769900 -343.45153 -343.45153 1.4463281e-05 1.2822973e-05 1.2622456e-05 1.7944414e-05 -343.45153 0 1769919 -343.45153 -343.45153 3.3221915e-06 1.546321e-05 4.1588343e-06 -9.6554703e-06 -343.45153 0 Loop time of 0.401598 on 1 procs for 543 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.447867748 -343.451525136 -343.451525136 Force two-norm initial, final = 1.41134 2.55936e-08 Force max component initial, final = 1.16072 1.91379e-08 Final line search alpha, max atom move = 1 1.91379e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27769 | 0.27769 | 0.27769 | 0.0 | 69.15 Neigh | 0.068862 | 0.068862 | 0.068862 | 0.0 | 17.15 Comm | 0.010504 | 0.010504 | 0.010504 | 0.0 | 2.62 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.12 Other | | 0.04396 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769919 -343.58991 -343.58991 165.21291 925.4459 135.51928 -565.32646 -343.58991 0 1770000 -343.59316 -343.59316 -7.5736161 -9.310706 -5.4189391 -7.9912033 -343.59316 0 1770100 -343.59321 -343.59321 2.988686 0.16888537 7.7525112 1.0446614 -343.59321 0 1770200 -343.59321 -343.59321 -1.2166218 0.52712947 -3.0488378 -1.1281569 -343.59321 0 1770300 -343.59321 -343.59321 0.027132083 0.018143451 0.031918428 0.031334369 -343.59321 0 1770400 -343.59321 -343.59321 0.00016310862 9.836304e-05 -0.0014401015 0.0018310643 -343.59321 0 1770485 -343.59321 -343.59321 -6.7769635e-07 -1.124404e-05 5.3367349e-06 3.8742158e-06 -343.59321 0 Loop time of 0.336162 on 1 procs for 566 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.589912605 -343.593210353 -343.593210353 Force two-norm initial, final = 1.36694 1.65551e-08 Force max component initial, final = 1.14641 1.39179e-08 Final line search alpha, max atom move = 1 1.39179e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25071 | 0.25071 | 0.25071 | 0.0 | 74.58 Neigh | 0.025775 | 0.025775 | 0.025775 | 0.0 | 7.67 Comm | 0.011333 | 0.011333 | 0.011333 | 0.0 | 3.37 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.15 Other | | 0.04775 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1770485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770485 -343.71802 -343.71802 -153.69528 223.49641 89.041946 -773.62421 -343.71802 0 1770500 -343.72324 -343.72324 -129.89343 -93.354556 -75.761745 -220.564 -343.72324 0 1770600 -343.72398 -343.72398 -3.1489503 -3.2839094 -4.1958775 -1.967064 -343.72398 0 1770700 -343.724 -343.724 7.304685 10.509683 6.2438038 5.1605679 -343.724 0 1770800 -343.72401 -343.72401 0.065357587 -0.1926512 -0.092855091 0.48157906 -343.72401 0 1770900 -343.72401 -343.72401 -0.011626567 -0.0096149765 -0.0094794735 -0.01578525 -343.72401 0 1771000 -343.72401 -343.72401 -0.0037809738 -0.0035240163 -0.0038163975 -0.0040025076 -343.72401 0 1771036 -343.72401 -343.72401 0.00026332942 0.00017547061 0.00033254804 0.00028196962 -343.72401 0 Loop time of 0.360046 on 1 procs for 551 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.718015559 -343.724011143 -343.724011143 Force two-norm initial, final = 1.04062 5.88702e-07 Force max component initial, final = 0.958486 4.11955e-07 Final line search alpha, max atom move = 1 4.11955e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24075 | 0.24075 | 0.24075 | 0.0 | 66.87 Neigh | 0.030292 | 0.030292 | 0.030292 | 0.0 | 8.41 Comm | 0.012305 | 0.012305 | 0.012305 | 0.0 | 3.42 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.16 Other | | 0.076 | | | 21.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771036 -343.83219 -343.83219 -558.17016 -683.05937 50.943117 -1042.3942 -343.83219 0 1771100 -343.84211 -343.84211 -35.814943 -60.65299 -32.389314 -14.402525 -343.84211 0 1771200 -343.84245 -343.84245 2.1458982 3.0531299 5.3057427 -1.9211779 -343.84245 0 1771300 -343.84248 -343.84248 -1.163235 -4.1438139 -0.44952024 1.1036291 -343.84248 0 1771400 -343.84248 -343.84248 0.0077177449 0.03351135 -0.23843306 0.22807495 -343.84248 0 1771500 -343.84248 -343.84248 0.080696904 -0.077870141 0.20412848 0.11583237 -343.84248 0 1771600 -343.84248 -343.84248 0.051320996 0.058161989 0.055570492 0.040230507 -343.84248 0 1771700 -343.84248 -343.84248 0.092799551 0.21049878 0.073546871 -0.0056469956 -343.84248 0 1771800 -343.84248 -343.84248 0.034793309 0.067036415 0.060161048 -0.022817535 -343.84248 0 1771846 -343.84248 -343.84248 -0.0001432206 -0.0032983423 0.00093791202 0.0019307685 -343.84248 0 Loop time of 0.469488 on 1 procs for 810 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.832188531 -343.842477951 -343.842477951 Force two-norm initial, final = 1.58738 5.67573e-06 Force max component initial, final = 1.29131 4.08523e-06 Final line search alpha, max atom move = 1 4.08523e-06 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36106 | 0.36106 | 0.36106 | 0.0 | 76.91 Neigh | 0.041861 | 0.041861 | 0.041861 | 0.0 | 8.92 Comm | 0.017533 | 0.017533 | 0.017533 | 0.0 | 3.73 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.04 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.17 Other | | 0.04803 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 168 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771846 -343.93447 -343.93447 -682.00089 -1050.7089 67.568037 -1062.8618 -343.93447 0 1771900 -343.94522 -343.94522 -42.288231 -32.990053 -68.393443 -25.481197 -343.94522 0 1772000 -343.94554 -343.94554 -3.3776532 14.084111 -0.91705316 -23.300018 -343.94554 0 1772100 -343.94561 -343.94561 0.85817514 2.7133069 4.7813842 -4.9201657 -343.94561 0 1772200 -343.94561 -343.94561 -1.5230941 -1.5938395 -0.30725432 -2.6681885 -343.94561 0 1772300 -343.94561 -343.94561 -0.00082074293 -0.010280064 0.0041728795 0.0036449562 -343.94561 0 1772400 -343.94561 -343.94561 -0.00011873345 7.1710662e-05 -3.0729418e-05 -0.0003971816 -343.94561 0 1772500 -343.94561 -343.94561 -1.4194923e-06 -4.6276904e-06 -1.6392464e-06 2.00846e-06 -343.94561 0 1772600 -343.94561 -343.94561 -1.2607188e-07 1.8656289e-06 -2.0529425e-06 -1.9090205e-07 -343.94561 0 1772700 -343.94561 -343.94561 1.5375872e-08 1.3719076e-09 2.0854274e-08 2.3901435e-08 -343.94561 0 1772800 -343.94561 -343.94561 1.1193022e-08 9.6318862e-09 1.8417676e-08 5.5295036e-09 -343.94561 0 1772866 -343.94561 -343.94561 -1.2926396e-08 -1.5246453e-08 -1.3954436e-08 -9.5782997e-09 -343.94561 0 Loop time of 0.985451 on 1 procs for 1020 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.934472572 -343.945607072 -343.945607072 Force two-norm initial, final = 1.89018 2.99271e-11 Force max component initial, final = 1.31603 1.88788e-11 Final line search alpha, max atom move = 1 1.88788e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72702 | 0.72702 | 0.72702 | 0.0 | 73.78 Neigh | 0.057419 | 0.057419 | 0.057419 | 0.0 | 5.83 Comm | 0.083298 | 0.083298 | 0.083298 | 0.0 | 8.45 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.09 Other | | 0.1167 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 152 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 : 1772866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772866 -344.01558 -344.01558 -559.08975 -947.64528 124.42495 -854.04893 -344.01558 0 1772900 -344.02289 -344.02289 -16.122164 -10.282319 -9.4070019 -28.677171 -344.02289 0 1773000 -344.0233 -344.0233 -12.91464 -3.7464216 -7.5461949 -27.451304 -344.0233 0 1773100 -344.02338 -344.02338 0.92411111 0.26067667 1.5106303 1.0010263 -344.02338 0 1773200 -344.02338 -344.02338 0.11988532 -0.057849931 0.29700844 0.12049746 -344.02338 0 1773300 -344.02338 -344.02338 0.15365782 0.29120111 0.11110193 0.058670422 -344.02338 0 1773400 -344.02338 -344.02338 0.15408771 0.28270709 0.18874853 -0.0091924843 -344.02338 0 1773500 -344.02338 -344.02338 0.01204107 -0.020665078 0.013088615 0.043699672 -344.02338 0 1773600 -344.02338 -344.02338 -0.0022451247 -0.014892313 -0.036289673 0.044446612 -344.02338 0 1773700 -344.02338 -344.02338 -4.7306077e-06 -1.9908056e-05 1.7167251e-06 3.9995073e-06 -344.02338 0 1773800 -344.02338 -344.02338 2.6335111e-08 -1.4459898e-06 1.3095718e-06 2.154233e-07 -344.02338 0 1773842 -344.02338 -344.02338 -1.3794914e-08 -2.0480894e-07 -8.1582816e-08 2.4500702e-07 -344.02338 0 Loop time of 0.697064 on 1 procs for 976 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.015575138 -344.023382069 -344.023382069 Force two-norm initial, final = 1.61615 4.22879e-10 Force max component initial, final = 1.1727 3.03162e-10 Final line search alpha, max atom move = 1 3.03162e-10 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52359 | 0.52359 | 0.52359 | 0.0 | 75.11 Neigh | 0.055784 | 0.055784 | 0.055784 | 0.0 | 8.00 Comm | 0.029725 | 0.029725 | 0.029725 | 0.0 | 4.26 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.12 Other | | 0.08696 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773842 -344.0657 -344.0657 -355.88242 -713.66011 195.90029 -549.88744 -344.0657 0 1773900 -344.06933 -344.06933 3.9984668 -4.2477479 -24.768138 41.011287 -344.06933 0 1774000 -344.06944 -344.06944 -1.1308319 0.73594517 -2.4761801 -1.6522608 -344.06944 0 1774100 -344.06946 -344.06946 -1.2709782 -1.736324 0.65268296 -2.7292935 -344.06946 0 1774200 -344.06946 -344.06946 -0.0015256305 -0.012331081 0.15592845 -0.14817426 -344.06946 0 1774300 -344.06946 -344.06946 0.39437333 0.24633867 0.49475607 0.44202524 -344.06946 0 1774400 -344.06946 -344.06946 -0.087763761 -0.058584854 -0.03470602 -0.17000041 -344.06946 0 1774500 -344.06946 -344.06946 -0.0017874177 -0.0097106027 0.0036628185 0.00068553097 -344.06946 0 1774600 -344.06946 -344.06946 4.0532698e-05 4.2355391e-05 4.0515772e-05 3.8726931e-05 -344.06946 0 1774700 -344.06946 -344.06946 -3.3851461e-09 -1.0825123e-08 -5.2024618e-08 5.2694303e-08 -344.06946 0 1774800 -344.06946 -344.06946 1.273768e-09 1.757578e-08 2.2651726e-09 -1.6019648e-08 -344.06946 0 1774830 -344.06946 -344.06946 -2.0621443e-10 -2.2323462e-09 3.0979154e-09 -1.4842125e-09 -344.06946 0 Loop time of 0.87883 on 1 procs for 988 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.065695462 -344.069457851 -344.069457851 Force two-norm initial, final = 1.15934 6.77034e-12 Force max component initial, final = 0.882736 3.82875e-12 Final line search alpha, max atom move = 1 3.82875e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61853 | 0.61853 | 0.61853 | 0.0 | 70.38 Neigh | 0.068602 | 0.068602 | 0.068602 | 0.0 | 7.81 Comm | 0.07814 | 0.07814 | 0.07814 | 0.0 | 8.89 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.11 Other | | 0.1124 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1774830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774830 -344.08286 -344.08286 -87.258456 -412.99921 286.94694 -135.72309 -344.08286 0 1774900 -344.084 -344.084 12.404792 19.215966 6.9832955 11.015114 -344.084 0 1775000 -344.08405 -344.08405 -10.719025 -12.887734 -2.7349824 -16.534359 -344.08405 0 1775100 -344.08406 -344.08406 0.31879482 0.34588937 0.47649602 0.13399907 -344.08406 0 1775200 -344.08406 -344.08406 -0.1782014 -0.083866626 -0.13719376 -0.3135438 -344.08406 0 1775300 -344.08406 -344.08406 -0.035643771 0.022286013 0.0046464905 -0.13386382 -344.08406 0 1775400 -344.08406 -344.08406 -0.022626288 -0.002523432 0.020873886 -0.086229318 -344.08406 0 1775500 -344.08406 -344.08406 -0.033753496 -0.078524543 -0.065133808 0.042397864 -344.08406 0 1775600 -344.08406 -344.08406 -0.013912686 -0.030229587 -0.00065018573 -0.010858286 -344.08406 0 1775700 -344.08406 -344.08406 0.0011073179 0.0014649333 0.00076977263 0.0010872477 -344.08406 0 1775787 -344.08406 -344.08406 8.4713153e-05 7.3499491e-05 0.00025404577 -7.3405798e-05 -344.08406 0 Loop time of 0.828067 on 1 procs for 957 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.082863781 -344.084058665 -344.084058665 Force two-norm initial, final = 0.653591 3.73506e-07 Force max component initial, final = 0.510696 3.13981e-07 Final line search alpha, max atom move = 1 3.13981e-07 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64052 | 0.64052 | 0.64052 | 0.0 | 77.35 Neigh | 0.052562 | 0.052562 | 0.052562 | 0.0 | 6.35 Comm | 0.028107 | 0.028107 | 0.028107 | 0.0 | 3.39 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.10 Other | | 0.1058 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1775787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775787 -344.07159 -344.07159 133.49991 -193.84411 377.09011 217.25373 -344.07159 0 1775800 -344.07218 -344.07218 -46.171338 -29.498222 20.732207 -129.748 -344.07218 0 1775900 -344.07226 -344.07226 0.2578288 -1.3003766 1.3867483 0.68711467 -344.07226 0 1776000 -344.07227 -344.07227 1.53973 1.5308645 1.3172615 1.7710641 -344.07227 0 1776100 -344.07227 -344.07227 0.14840392 0.27430589 0.076180176 0.0947257 -344.07227 0 1776200 -344.07227 -344.07227 -0.016460556 -0.056965223 0.056080018 -0.048496463 -344.07227 0 1776224 -344.07227 -344.07227 -0.026070359 -0.038633402 -0.0037236095 -0.035854066 -344.07227 0 Loop time of 0.194196 on 1 procs for 437 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 = -344.071592377 -344.072269626 -344.072269626 Force two-norm initial, final = 0.59551 6.72141e-05 Force max component initial, final = 0.466261 4.77912e-05 Final line search alpha, max atom move = 1 4.77912e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14761 | 0.14761 | 0.14761 | 0.0 | 76.01 Neigh | 0.016579 | 0.016579 | 0.016579 | 0.0 | 8.54 Comm | 0.0076697 | 0.0076697 | 0.0076697 | 0.0 | 3.95 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.05 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.17 Other | | 0.0219 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1776224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776224 -344.08646 -344.08646 -147.59405 -58.651263 -154.89136 -229.23954 -344.08646 0 1776300 -344.08701 -344.08701 -7.4053786 -6.1631109 -5.5909186 -10.462106 -344.08701 0 1776400 -344.08703 -344.08703 0.43366604 0.91799671 1.0349511 -0.65194965 -344.08703 0 1776500 -344.08703 -344.08703 0.56765194 0.13932494 0.6066982 0.95693268 -344.08703 0 1776600 -344.08703 -344.08703 -0.032163488 -0.064854317 -0.018002734 -0.013633412 -344.08703 0 1776700 -344.08703 -344.08703 -0.017805867 -0.03121069 -0.019550295 -0.0026566168 -344.08703 0 1776800 -344.08703 -344.08703 -0.0018111662 -0.0021075013 -0.007578551 0.0042525537 -344.08703 0 1776900 -344.08703 -344.08703 -0.00097642766 -0.0010843663 0.00036375823 -0.0022086749 -344.08703 0 1777000 -344.08703 -344.08703 6.0832499e-07 -1.1133035e-05 1.1842086e-05 1.1159245e-06 -344.08703 0 1777100 -344.08703 -344.08703 1.7982889e-08 2.2925488e-08 1.1369886e-08 1.9653292e-08 -344.08703 0 1777200 -344.08703 -344.08703 -8.3942433e-11 -7.42723e-11 8.9246089e-10 -1.0700159e-09 -344.08703 0 1777230 -344.08703 -344.08703 -1.3306975e-09 -5.4264391e-11 -2.0482365e-10 -3.7330046e-09 -344.08703 0 Loop time of 0.731882 on 1 procs for 1006 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.086455122 -344.087025254 -344.087025254 Force two-norm initial, final = 0.35972 4.78916e-12 Force max component initial, final = 0.28348 4.61619e-12 Final line search alpha, max atom move = 1 4.61619e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6054 | 0.6054 | 0.6054 | 0.0 | 82.72 Neigh | 0.0108 | 0.0108 | 0.0108 | 0.0 | 1.48 Comm | 0.016475 | 0.016475 | 0.016475 | 0.0 | 2.25 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.12 Other | | 0.09815 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1777230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777230 -344.05652 -344.05652 209.20535 -128.39221 425.48978 330.51849 -344.05652 0 1777300 -344.05753 -344.05753 8.5240991 29.156391 0.16152052 -3.7456142 -344.05753 0 1777400 -344.05756 -344.05756 -1.1725256 -0.52545089 -1.8308012 -1.1613247 -344.05756 0 1777500 -344.05756 -344.05756 -0.5170403 0.18206298 -0.67988606 -1.0532978 -344.05756 0 1777600 -344.05756 -344.05756 -0.063247058 0.85569017 -0.74614791 -0.29928343 -344.05756 0 1777700 -344.05756 -344.05756 0.0016374268 0.0039389615 -0.00062426311 0.0015975821 -344.05756 0 1777800 -344.05756 -344.05756 0.0005926117 0.0011094245 0.00055401068 0.00011439996 -344.05756 0 1777900 -344.05756 -344.05756 -5.9143796e-06 2.0187793e-05 -2.8886371e-05 -9.044561e-06 -344.05756 0 1778000 -344.05756 -344.05756 -3.2946657e-08 4.6363244e-07 -5.5166837e-07 -1.0804042e-08 -344.05756 0 1778082 -344.05756 -344.05756 2.8034072e-09 -9.2738232e-09 -3.5973115e-11 1.7720018e-08 -344.05756 0 Loop time of 0.432193 on 1 procs for 852 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.056522701 -344.05755894 -344.05755894 Force two-norm initial, final = 0.694012 2.51729e-11 Force max component initial, final = 0.526098 2.19107e-11 Final line search alpha, max atom move = 1 2.19107e-11 Iterations, force evaluations = 852 1703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30394 | 0.30394 | 0.30394 | 0.0 | 70.33 Neigh | 0.070368 | 0.070368 | 0.070368 | 0.0 | 16.28 Comm | 0.014597 | 0.014597 | 0.014597 | 0.0 | 3.38 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.04 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.16 Other | | 0.04244 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1778082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778082 -344.00871 -344.00871 309.61385 -69.743017 528.14224 470.44233 -344.00871 0 1778100 -344.01026 -344.01026 18.515698 31.906964 13.422698 10.217433 -344.01026 0 1778200 -344.01046 -344.01046 0.2865362 2.1898492 -2.1929554 0.86271481 -344.01046 0 1778300 -344.01048 -344.01048 1.151989 1.8899765 -0.34435502 1.9103456 -344.01048 0 1778400 -344.01048 -344.01048 -0.11127206 -0.080398623 -0.20706216 -0.046355401 -344.01048 0 1778500 -344.01048 -344.01048 -0.03399142 -0.031764662 -0.034421859 -0.035787738 -344.01048 0 1778576 -344.01048 -344.01048 0.0004057114 -0.0011281443 0.00088880528 0.0014564732 -344.01048 0 Loop time of 0.214121 on 1 procs for 494 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 = -344.008714024 -344.010477611 -344.010477611 Force two-norm initial, final = 0.892166 2.63954e-06 Force max component initial, final = 0.653134 1.8013e-06 Final line search alpha, max atom move = 1 1.8013e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15994 | 0.15994 | 0.15994 | 0.0 | 74.70 Neigh | 0.020699 | 0.020699 | 0.020699 | 0.0 | 9.67 Comm | 0.0088298 | 0.0088298 | 0.0088298 | 0.0 | 4.12 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.04 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.17 Other | | 0.02419 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 1778576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778576 -343.9476 -343.9476 390.28484 -3.2670548 611.43469 562.6869 -343.9476 0 1778600 -343.94975 -343.94975 -67.81959 -158.51842 -9.0582104 -35.882133 -343.94975 0 1778700 -343.94997 -343.94997 -3.4216338 -7.3284238 2.1793396 -5.1158172 -343.94997 0 1778800 -343.94999 -343.94999 0.50213523 0.097638874 0.6342198 0.774547 -343.94999 0 1778900 -343.94999 -343.94999 -0.58030611 -0.34216692 -0.2532045 -1.1455469 -343.94999 0 1779000 -343.94999 -343.94999 0.27646983 0.023165983 0.093752428 0.71249109 -343.94999 0 1779100 -343.94999 -343.94999 0.0021865508 0.0021363461 0.0050900359 -0.00066672966 -343.94999 0 1779200 -343.94999 -343.94999 1.2596404e-05 -0.000158325 3.0144203e-05 0.00016597001 -343.94999 0 1779300 -343.94999 -343.94999 2.0277507e-05 1.8242903e-05 1.7369825e-05 2.5219794e-05 -343.94999 0 1779400 -343.94999 -343.94999 -8.1533733e-10 3.8513501e-09 4.5355267e-08 -5.1652629e-08 -343.94999 0 1779500 -343.94999 -343.94999 -1.3516438e-09 -1.1414361e-09 1.843818e-09 -4.7573134e-09 -343.94999 0 1779555 -343.94999 -343.94999 2.8024977e-09 5.6438951e-10 7.5739756e-09 2.6912804e-10 -343.94999 0 Loop time of 0.80653 on 1 procs for 979 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.947601863 -343.949986337 -343.949986337 Force two-norm initial, final = 1.04354 9.67034e-12 Force max component initial, final = 0.756324 9.36796e-12 Final line search alpha, max atom move = 1 9.36796e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67192 | 0.67192 | 0.67192 | 0.0 | 83.31 Neigh | 0.020912 | 0.020912 | 0.020912 | 0.0 | 2.59 Comm | 0.017099 | 0.017099 | 0.017099 | 0.0 | 2.12 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.11 Other | | 0.09553 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 1779555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779555 -343.87934 -343.87934 411.24292 29.285134 627.35416 577.08946 -343.87934 0 1779600 -343.88173 -343.88173 36.294539 83.978949 30.946095 -6.0414274 -343.88173 0 1779700 -343.88186 -343.88186 6.1320002 8.9727582 5.885657 3.5375854 -343.88186 0 1779800 -343.88187 -343.88187 0.026823903 -0.032405426 -0.59118859 0.70406572 -343.88187 0 1779900 -343.88187 -343.88187 -0.29032446 -0.48733279 -0.097687553 -0.28595304 -343.88187 0 1780000 -343.88187 -343.88187 0.046647623 0.033213576 0.090855106 0.015874186 -343.88187 0 1780100 -343.88187 -343.88187 0.020007793 0.025876819 -0.0044926126 0.038639173 -343.88187 0 1780200 -343.88187 -343.88187 0.01100835 0.012241736 0.021064144 -0.00028083008 -343.88187 0 1780300 -343.88187 -343.88187 3.2971045e-06 5.1053713e-05 4.9883076e-05 -9.1045476e-05 -343.88187 0 1780336 -343.88187 -343.88187 2.7685487e-08 -1.3890965e-06 4.2340637e-07 1.0487466e-06 -343.88187 0 Loop time of 0.389427 on 1 procs for 781 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.879338783 -343.881865335 -343.881865335 Force two-norm initial, final = 1.07093 2.2367e-09 Force max component initial, final = 0.776256 1.71977e-09 Final line search alpha, max atom move = 1 1.71977e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2995 | 0.2995 | 0.2995 | 0.0 | 76.91 Neigh | 0.021589 | 0.021589 | 0.021589 | 0.0 | 5.54 Comm | 0.013963 | 0.013963 | 0.013963 | 0.0 | 3.59 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.04 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.18 Other | | 0.0535 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 1780336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780336 -343.81258 -343.81258 344.06235 0.042678876 534.88641 497.25795 -343.81258 0 1780400 -343.81453 -343.81453 -3.2758206 -4.335362 -4.5186239 -0.97347575 -343.81453 0 1780500 -343.81458 -343.81458 0.22230947 0.20399981 0.97505898 -0.51213037 -343.81458 0 1780600 -343.81458 -343.81458 1.8229848 0.89930813 1.1857645 3.3838816 -343.81458 0 1780700 -343.81458 -343.81458 0.0088274103 0.008261643 0.0082523792 0.0099682088 -343.81458 0 1780800 -343.81458 -343.81458 -0.00018668069 -0.00034843839 -0.00030755149 9.5947799e-05 -343.81458 0 1780881 -343.81458 -343.81458 3.7434572e-07 1.2975392e-06 -4.5309617e-07 2.7859409e-07 -343.81458 0 Loop time of 0.278187 on 1 procs for 545 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 = -343.812577467 -343.814579197 -343.814579197 Force two-norm initial, final = 0.916905 3.95088e-09 Force max component initial, final = 0.662069 1.60687e-09 Final line search alpha, max atom move = 1 1.60687e-09 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20254 | 0.20254 | 0.20254 | 0.0 | 72.81 Neigh | 0.029723 | 0.029723 | 0.029723 | 0.0 | 10.68 Comm | 0.012226 | 0.012226 | 0.012226 | 0.0 | 4.39 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.04 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.21 Other | | 0.03299 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 1780881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780881 -343.75898 -343.75898 208.87261 -60.651464 344.82154 342.44776 -343.75898 0 1780900 -343.75985 -343.75985 14.54085 12.199667 26.113756 5.3091259 -343.75985 0 1781000 -343.76001 -343.76001 -0.25642732 -4.6587363 15.478509 -11.589055 -343.76001 0 1781100 -343.76002 -343.76002 -1.4046163 1.3763382 -2.0165625 -3.5736247 -343.76002 0 1781200 -343.76002 -343.76002 -0.26708045 0.059572479 -0.99603511 0.13522127 -343.76002 0 1781300 -343.76002 -343.76002 -0.038968756 -0.041884902 -0.028000337 -0.04702103 -343.76002 0 1781336 -343.76002 -343.76002 -0.0011015185 -0.0018196594 -0.0021326848 0.00064778874 -343.76002 0 Loop time of 0.287942 on 1 procs for 455 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.758979532 -343.760020469 -343.760020469 Force two-norm initial, final = 0.614918 7.359e-06 Force max component initial, final = 0.42695 2.64061e-06 Final line search alpha, max atom move = 1 2.64061e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23263 | 0.23263 | 0.23263 | 0.0 | 80.79 Neigh | 0.021525 | 0.021525 | 0.021525 | 0.0 | 7.48 Comm | 0.008985 | 0.008985 | 0.008985 | 0.0 | 3.12 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.15 Other | | 0.02429 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1781336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781336 -343.73109 -343.73109 90.487303 -62.177377 142.78571 190.85357 -343.73109 0 1781400 -343.73137 -343.73137 -5.3966167 -7.0601472 -3.7226056 -5.4070974 -343.73137 0 1781500 -343.73138 -343.73138 -0.61146164 -0.20949451 0.42256374 -2.0474542 -343.73138 0 1781600 -343.73138 -343.73138 0.099844345 0.10020691 0.18039165 0.018934469 -343.73138 0 1781700 -343.73138 -343.73138 -0.052697665 -0.10468614 -0.036163455 -0.0172434 -343.73138 0 1781800 -343.73138 -343.73138 0.0032519515 0.016839485 0.002800078 -0.0098837086 -343.73138 0 1781837 -343.73138 -343.73138 0.0056938717 0.00085513184 -0.017698149 0.033924633 -343.73138 0 Loop time of 0.431725 on 1 procs for 501 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.731087476 -343.731382916 -343.731382916 Force two-norm initial, final = 0.308763 4.96182e-05 Force max component initial, final = 0.236364 4.20149e-05 Final line search alpha, max atom move = 1 4.20149e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36511 | 0.36511 | 0.36511 | 0.0 | 84.57 Neigh | 0.031245 | 0.031245 | 0.031245 | 0.0 | 7.24 Comm | 0.0088325 | 0.0088325 | 0.0088325 | 0.0 | 2.05 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.10 Other | | 0.02601 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1781837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781837 -343.7369 -343.7369 15.912737 10.672874 -38.977384 76.042722 -343.7369 0 1781900 -343.73696 -343.73696 6.2706941 14.375996 8.5640347 -4.1279484 -343.73696 0 1782000 -343.73697 -343.73697 0.31732585 0.50580703 0.80681135 -0.36064083 -343.73697 0 1782100 -343.73697 -343.73697 0.016395342 0.076942851 -0.0085436285 -0.019213198 -343.73697 0 1782200 -343.73697 -343.73697 0.0011713825 -0.017781139 0.092296189 -0.071000903 -343.73697 0 1782300 -343.73697 -343.73697 -6.8374079e-05 -2.0648083e-05 -4.0982448e-05 -0.00014349171 -343.73697 0 1782400 -343.73697 -343.73697 5.5080675e-06 -2.2867755e-05 6.2051567e-05 -2.265961e-05 -343.73697 0 1782478 -343.73697 -343.73697 -6.3744607e-07 -1.0949482e-06 -4.3987319e-07 -3.7751679e-07 -343.73697 0 Loop time of 0.36179 on 1 procs for 641 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.736901807 -343.736969044 -343.736969044 Force two-norm initial, final = 0.109109 1.56533e-09 Force max component initial, final = 0.0941866 1.3562e-09 Final line search alpha, max atom move = 1 1.3562e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27336 | 0.27336 | 0.27336 | 0.0 | 75.56 Neigh | 0.0080113 | 0.0080113 | 0.0080113 | 0.0 | 2.21 Comm | 0.011388 | 0.011388 | 0.011388 | 0.0 | 3.15 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.04 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.17 Other | | 0.0683 | | | 18.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1782478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782478 -343.77372 -343.77372 -94.129819 34.608291 -252.06818 -64.929569 -343.77372 0 1782500 -343.77401 -343.77401 -2.727044 3.1489524 -8.2714414 -3.0586429 -343.77401 0 1782600 -343.77403 -343.77403 0.0021334138 -3.4382302 8.1900054 -4.745375 -343.77403 0 1782700 -343.77404 -343.77404 -0.29343499 -0.36939366 -0.039899773 -0.47101155 -343.77404 0 1782800 -343.77404 -343.77404 -0.10462599 -0.19853704 -0.026018051 -0.089322877 -343.77404 0 1782900 -343.77404 -343.77404 -0.035692661 -0.061466289 -0.028755045 -0.016856648 -343.77404 0 1782955 -343.77404 -343.77404 0.031119586 0.012553733 0.027705003 0.053100022 -343.77404 0 Loop time of 0.195145 on 1 procs for 477 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 = -343.773715266 -343.774036116 -343.774036116 Force two-norm initial, final = 0.331136 7.73916e-05 Force max component initial, final = 0.312217 6.57627e-05 Final line search alpha, max atom move = 1 6.57627e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15632 | 0.15632 | 0.15632 | 0.0 | 80.10 Neigh | 0.0063517 | 0.0063517 | 0.0063517 | 0.0 | 3.25 Comm | 0.0076187 | 0.0076187 | 0.0076187 | 0.0 | 3.90 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.05 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.20 Other | | 0.02436 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1782955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782955 -343.82985 -343.82985 -233.41101 -21.265375 -456.14981 -222.81785 -343.82985 0 1783000 -343.8308 -343.8308 1.6797451 12.92368 -27.897504 20.01306 -343.8308 0 1783100 -343.83081 -343.83081 0.62680454 1.6940762 -0.59340016 0.77973756 -343.83081 0 1783200 -343.83082 -343.83082 -0.0096813139 0.073344048 -0.017260032 -0.085127958 -343.83082 0 1783282 -343.83082 -343.83082 -0.038477606 -0.051521782 0.0012649014 -0.065175936 -343.83082 0 Loop time of 0.156331 on 1 procs for 327 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.829851528 -343.830816572 -343.830816572 Force two-norm initial, final = 0.638912 0.000149172 Force max component initial, final = 0.564936 8.07022e-05 Final line search alpha, max atom move = 1 8.07022e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11225 | 0.11225 | 0.11225 | 0.0 | 71.80 Neigh | 0.01962 | 0.01962 | 0.01962 | 0.0 | 12.55 Comm | 0.0067139 | 0.0067139 | 0.0067139 | 0.0 | 4.29 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.04 Modify | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.16 Other | | 0.01744 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1783282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783282 -343.89244 -343.89244 -329.22537 -73.924369 -587.26324 -326.48849 -343.89244 0 1783300 -343.89388 -343.89388 15.502776 6.9838669 16.734322 22.79014 -343.89388 0 1783400 -343.89399 -343.89399 2.5913418 2.0992413 1.504746 4.1700381 -343.89399 0 1783500 -343.89399 -343.89399 -0.34308937 -0.39625261 -0.43884143 -0.19417406 -343.89399 0 1783600 -343.89399 -343.89399 -0.10247373 -0.27215992 -0.053786469 0.018525207 -343.89399 0 1783700 -343.89399 -343.89399 0.17550548 0.10509323 0.32533153 0.096091692 -343.89399 0 1783800 -343.89399 -343.89399 0.0098842527 0.010683616 0.0074103699 0.011558772 -343.89399 0 1783900 -343.89399 -343.89399 0.010980928 0.0077729862 0.0095295321 0.015640267 -343.89399 0 1784000 -343.89399 -343.89399 1.8703891e-06 6.9460433e-07 1.432262e-05 -9.4060569e-06 -343.89399 0 1784100 -343.89399 -343.89399 -3.6071575e-10 4.2708225e-08 -4.1492933e-08 -2.297439e-09 -343.89399 0 1784135 -343.89399 -343.89399 -1.7142724e-09 -1.8709493e-09 -2.5250281e-09 -7.4683977e-10 -343.89399 0 Loop time of 0.357378 on 1 procs for 853 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 = -343.892436337 -343.893991947 -343.893991947 Force two-norm initial, final = 0.849047 6.70972e-12 Force max component initial, final = 0.727154 3.12692e-12 Final line search alpha, max atom move = 1 3.12692e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28534 | 0.28534 | 0.28534 | 0.0 | 79.84 Neigh | 0.012075 | 0.012075 | 0.012075 | 0.0 | 3.38 Comm | 0.013988 | 0.013988 | 0.013988 | 0.0 | 3.91 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.04 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.20 Other | | 0.04513 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1784135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784135 -343.95196 -343.95196 -325.18493 -49.349517 -590.73201 -335.47328 -343.95196 0 1784200 -343.95351 -343.95351 -4.3548558 -4.6592889 -4.7897575 -3.615521 -343.95351 0 1784300 -343.95352 -343.95352 -0.12432695 -0.2072449 -0.27975372 0.11401778 -343.95352 0 1784400 -343.95352 -343.95352 0.086348624 0.035123783 0.10991825 0.11400384 -343.95352 0 1784500 -343.95352 -343.95352 0.75795542 0.80959398 -0.038915682 1.503188 -343.95352 0 1784600 -343.95352 -343.95352 -0.00070145832 -0.0074640927 -0.0010100479 0.0063697657 -343.95352 0 1784700 -343.95352 -343.95352 -2.2146113e-05 -0.00036723766 0.00047230541 -0.00017150609 -343.95352 0 1784758 -343.95352 -343.95352 -6.4317545e-07 2.391285e-06 -3.0945778e-06 -1.2262336e-06 -343.95352 0 Loop time of 0.325571 on 1 procs for 623 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.951964381 -343.953523116 -343.953523116 Force two-norm initial, final = 0.855331 8.19252e-09 Force max component initial, final = 0.731232 3.83123e-09 Final line search alpha, max atom move = 1 3.83123e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24014 | 0.24014 | 0.24014 | 0.0 | 73.76 Neigh | 0.017646 | 0.017646 | 0.017646 | 0.0 | 5.42 Comm | 0.010599 | 0.010599 | 0.010599 | 0.0 | 3.26 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.15 Other | | 0.05659 | | | 17.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1784758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784758 -344.00172 -344.00172 -261.55182 20.86289 -519.31588 -286.20246 -344.00172 0 1784800 -344.00287 -344.00287 -2.6439641 -1.9501145 -7.3503632 1.3685855 -344.00287 0 1784900 -344.00289 -344.00289 10.040976 12.515471 2.8953385 14.712118 -344.00289 0 1785000 -344.00289 -344.00289 -0.44776094 -0.23480582 -0.11009333 -0.99838368 -344.00289 0 1785100 -344.00289 -344.00289 0.0033807987 0.0050011532 0.0067972545 -0.0016560117 -344.00289 0 1785200 -344.00289 -344.00289 0.00025336844 0.00035046022 0.00016147477 0.00024817033 -344.00289 0 1785300 -344.00289 -344.00289 3.6364462e-07 3.2291516e-06 -1.0545661e-06 -1.0836516e-06 -344.00289 0 1785400 -344.00289 -344.00289 -4.8478395e-08 1.6878299e-07 -3.0113382e-07 -1.3084361e-08 -344.00289 0 1785495 -344.00289 -344.00289 1.0592814e-09 9.8344747e-10 1.4677507e-09 7.26646e-10 -344.00289 0 Loop time of 0.666481 on 1 procs for 737 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.001724817 -344.002893572 -344.002893572 Force two-norm initial, final = 0.744549 3.77459e-12 Force max component initial, final = 0.642649 1.8167e-12 Final line search alpha, max atom move = 1 1.8167e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57121 | 0.57121 | 0.57121 | 0.0 | 85.70 Neigh | 0.024652 | 0.024652 | 0.024652 | 0.0 | 3.70 Comm | 0.012494 | 0.012494 | 0.012494 | 0.0 | 1.87 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.09 Other | | 0.05733 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1785495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785495 -344.03725 -344.03725 -182.08772 91.021565 -424.77174 -212.513 -344.03725 0 1785500 -344.03743 -344.03743 -111.44595 4.576453 -187.67874 -151.23555 -344.03743 0 1785600 -344.03796 -344.03796 -0.33145072 -0.54728815 0.98027433 -1.4273383 -344.03796 0 1785700 -344.03796 -344.03796 0.54326639 0.79348075 1.1848524 -0.34853397 -344.03796 0 1785800 -344.03796 -344.03796 0.03043626 0.022429276 0.053677513 0.015201989 -344.03796 0 1785900 -344.03796 -344.03796 0.10335383 0.24528577 -0.065575411 0.13035112 -344.03796 0 1786000 -344.03796 -344.03796 0.043903229 0.02101335 0.070248527 0.040447811 -344.03796 0 1786100 -344.03796 -344.03796 0.044512553 0.071970033 0.0087370615 0.052830564 -344.03796 0 1786200 -344.03796 -344.03796 -0.082313377 -0.089341615 -0.074530079 -0.083068436 -344.03796 0 1786300 -344.03796 -344.03796 -6.8431626e-05 -0.0001096787 -0.00013537658 3.97604e-05 -344.03796 0 1786400 -344.03796 -344.03796 -4.6582584e-07 2.1691156e-06 -2.6188087e-06 -9.4778445e-07 -344.03796 0 1786433 -344.03796 -344.03796 3.9886116e-07 -2.8329084e-07 1.0596281e-07 1.3739115e-06 -344.03796 0 Loop time of 0.829636 on 1 procs for 938 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.037249642 -344.03795918 -344.03795918 Force two-norm initial, final = 0.605496 1.75073e-09 Force max component initial, final = 0.525534 1.6996e-09 Final line search alpha, max atom move = 1 1.6996e-09 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69274 | 0.69274 | 0.69274 | 0.0 | 83.50 Neigh | 0.008883 | 0.008883 | 0.008883 | 0.0 | 1.07 Comm | 0.01556 | 0.01556 | 0.01556 | 0.0 | 1.88 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.10 Other | | 0.1114 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1786433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786433 -344.05563 -344.05563 -99.264262 147.77027 -325.27624 -120.28682 -344.05563 0 1786500 -344.05594 -344.05594 -8.9900663 -1.6752491 -18.094527 -7.2004233 -344.05594 0 1786600 -344.05594 -344.05594 0.94121803 2.5543784 0.20801101 0.06126467 -344.05594 0 1786700 -344.05594 -344.05594 -0.079742375 0.06925755 0.23841909 -0.54690377 -344.05594 0 1786800 -344.05594 -344.05594 -0.028882138 -0.042464941 -0.054965628 0.010784156 -344.05594 0 1786900 -344.05594 -344.05594 0.00046164337 0.0020582436 0.0027048113 -0.0033781248 -344.05594 0 1787000 -344.05594 -344.05594 7.1844474e-05 0.0001108557 -0.00099924991 0.0011039276 -344.05594 0 1787001 -344.05594 -344.05594 -0.00057268612 0.001845055 -0.0016949687 -0.0018681447 -344.05594 0 Loop time of 0.330136 on 1 procs for 568 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.055626363 -344.05594052 -344.05594052 Force two-norm initial, final = 0.469684 3.90318e-06 Force max component initial, final = 0.402373 2.31077e-06 Final line search alpha, max atom move = 1 2.31077e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2706 | 0.2706 | 0.2706 | 0.0 | 81.97 Neigh | 0.0064886 | 0.0064886 | 0.0064886 | 0.0 | 1.97 Comm | 0.021986 | 0.021986 | 0.021986 | 0.0 | 6.66 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.16 Other | | 0.03044 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1787001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787001 -344.05486 -344.05486 14.722236 268.86208 -244.58157 19.886195 -344.05486 0 1787100 -344.05506 -344.05506 6.4335683 7.1308625 6.2604702 5.9093721 -344.05506 0 1787200 -344.05506 -344.05506 0.035565867 0.016613499 0.074699049 0.015385053 -344.05506 0 1787300 -344.05506 -344.05506 0.016929808 -0.032035906 0.0084359661 0.074389363 -344.05506 0 1787400 -344.05506 -344.05506 0.012153414 -0.0048562767 0.026151248 0.015165272 -344.05506 0 1787500 -344.05506 -344.05506 0.00012743216 0.00012269973 0.00015707048 0.00010252626 -344.05506 0 1787576 -344.05506 -344.05506 4.8681936e-07 -1.3815656e-06 3.0442706e-06 -2.0224691e-07 -344.05506 0 Loop time of 0.533562 on 1 procs for 575 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.054857196 -344.055062613 -344.055062613 Force two-norm initial, final = 0.451921 4.29932e-09 Force max component initial, final = 0.332558 3.76671e-09 Final line search alpha, max atom move = 1 3.76671e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45595 | 0.45595 | 0.45595 | 0.0 | 85.45 Neigh | 0.024859 | 0.024859 | 0.024859 | 0.0 | 4.66 Comm | 0.021797 | 0.021797 | 0.021797 | 0.0 | 4.09 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.10 Other | | 0.03029 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1787576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787576 -344.02961 -344.02961 212.39453 525.97765 -188.53131 299.73725 -344.02961 0 1787600 -344.031 -344.031 12.513161 14.470075 -7.2181418 30.28755 -344.031 0 1787700 -344.03105 -344.03105 -0.9036069 -1.26741 0.25115249 -1.6945632 -344.03105 0 1787800 -344.03106 -344.03106 -0.092557725 -0.18374383 -0.34289079 0.24896145 -344.03106 0 1787900 -344.03106 -344.03106 -0.17915391 -0.061207767 -1.0794216 0.60316761 -344.03106 0 1788000 -344.03106 -344.03106 0.031305776 -0.0099165871 0.028909693 0.074924223 -344.03106 0 1788100 -344.03106 -344.03106 0.020397621 -0.0173974 0.0086048869 0.069985374 -344.03106 0 1788200 -344.03106 -344.03106 0.0092054903 0.0042405124 0.022394847 0.00098111146 -344.03106 0 1788300 -344.03106 -344.03106 0.0089111218 0.027489417 0.0057381955 -0.0064942474 -344.03106 0 1788400 -344.03106 -344.03106 0.00011167708 -0.00022090537 -0.00019870341 0.00075464002 -344.03106 0 1788500 -344.03106 -344.03106 6.2823646e-06 6.1505583e-05 -2.1490679e-05 -2.116781e-05 -344.03106 0 1788577 -344.03106 -344.03106 -1.2931805e-06 -1.0170427e-06 -1.233826e-06 -1.6286727e-06 -344.03106 0 Loop time of 0.874566 on 1 procs for 1001 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.029609808 -344.031056703 -344.031056703 Force two-norm initial, final = 0.797366 3.73793e-09 Force max component initial, final = 0.650587 2.01472e-09 Final line search alpha, max atom move = 1 2.01472e-09 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65749 | 0.65749 | 0.65749 | 0.0 | 75.18 Neigh | 0.029388 | 0.029388 | 0.029388 | 0.0 | 3.36 Comm | 0.045382 | 0.045382 | 0.045382 | 0.0 | 5.19 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.03 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.10 Other | | 0.1411 | | | 16.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 75 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 : 1788577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788577 -343.97406 -343.97406 454.68148 835.66732 -141.23713 669.61427 -343.97406 0 1788600 -343.97835 -343.97835 47.531326 97.593797 -0.9239007 45.924082 -343.97835 0 1788700 -343.97849 -343.97849 3.1984716 1.9604118 0.23842447 7.3965784 -343.97849 0 1788800 -343.97851 -343.97851 5.6954171 3.9698793 6.317312 6.79906 -343.97851 0 1788900 -343.97852 -343.97852 -0.29722458 -0.41345099 0.022813789 -0.50103654 -343.97852 0 1789000 -343.97852 -343.97852 0.094976666 0.16247033 0.059756041 0.062703627 -343.97852 0 1789100 -343.97852 -343.97852 0.033144723 -0.027013255 0.092374616 0.034072808 -343.97852 0 1789156 -343.97852 -343.97852 0.017960282 0.0080629798 0.022871346 0.022946519 -343.97852 0 Loop time of 0.63639 on 1 procs for 579 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.974057005 -343.978520269 -343.978520269 Force two-norm initial, final = 1.36268 4.80416e-05 Force max component initial, final = 1.03379 2.83923e-05 Final line search alpha, max atom move = 1 2.83923e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48136 | 0.48136 | 0.48136 | 0.0 | 75.64 Neigh | 0.071747 | 0.071747 | 0.071747 | 0.0 | 11.27 Comm | 0.013044 | 0.013044 | 0.013044 | 0.0 | 2.05 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.09 Other | | 0.0695 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789156 -343.88804 -343.88804 647.83095 1054.196 -94.717677 984.01458 -343.88804 0 1789200 -343.89617 -343.89617 -35.111766 -16.30067 -48.414982 -40.619646 -343.89617 0 1789300 -343.89643 -343.89643 -2.3218199 1.7757673 1.9762879 -10.717515 -343.89643 0 1789400 -343.89644 -343.89644 0.10466747 -0.69304464 0.15017641 0.85687063 -343.89644 0 1789500 -343.89645 -343.89645 0.027254427 0.05071388 -0.044700766 0.075750167 -343.89645 0 1789600 -343.89645 -343.89645 -0.012020703 -0.01184916 -0.013711382 -0.010501568 -343.89645 0 1789700 -343.89645 -343.89645 -0.0032270684 -0.0074854594 -0.00028734288 -0.0019084029 -343.89645 0 1789800 -343.89645 -343.89645 -5.2559099e-05 -8.2682942e-05 -1.4310893e-05 -6.0683461e-05 -343.89645 0 1789831 -343.89645 -343.89645 0.0012828405 0.0019906163 0.00051029995 0.0013476051 -343.89645 0 Loop time of 0.641043 on 1 procs for 675 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.888040129 -343.896445525 -343.896445525 Force two-norm initial, final = 1.82745 3.2048e-06 Force max component initial, final = 1.30453 2.46266e-06 Final line search alpha, max atom move = 1 2.46266e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49402 | 0.49402 | 0.49402 | 0.0 | 77.06 Neigh | 0.053503 | 0.053503 | 0.053503 | 0.0 | 8.35 Comm | 0.02832 | 0.02832 | 0.02832 | 0.0 | 4.42 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.09 Other | | 0.06446 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2508 ave 2508 max 2508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789831 -343.78003 -343.78003 694.90328 1011.2472 -72.67099 1146.1337 -343.78003 0 1789900 -343.79067 -343.79067 30.320694 69.925791 4.4692576 16.567034 -343.79067 0 1790000 -343.79088 -343.79088 0.55000772 1.0790965 1.9547632 -1.3838365 -343.79088 0 1790100 -343.79089 -343.79089 2.3032241 0.63509563 5.7043796 0.57019707 -343.79089 0 1790200 -343.79089 -343.79089 0.040778677 0.70765433 -0.99161082 0.40629252 -343.79089 0 1790300 -343.79089 -343.79089 0.46436094 0.60380238 0.72661845 0.06266198 -343.79089 0 1790400 -343.79089 -343.79089 0.036200055 0.077707182 -0.051587298 0.082480281 -343.79089 0 1790500 -343.79089 -343.79089 0.05794755 -0.060854729 0.14711104 0.087586333 -343.79089 0 1790600 -343.79089 -343.79089 0.011408958 -0.018617754 0.088196517 -0.03535189 -343.79089 0 1790700 -343.79089 -343.79089 0.0013301302 0.00088927577 0.0014602418 0.0016408732 -343.79089 0 1790800 -343.79089 -343.79089 2.2127975e-05 1.521336e-05 1.8453834e-05 3.2716732e-05 -343.79089 0 1790900 -343.79089 -343.79089 6.2732554e-09 1.9515945e-07 -5.2946251e-07 3.5312282e-07 -343.79089 0 1791000 -343.79089 -343.79089 3.0286525e-08 -6.5324427e-09 3.9149719e-08 5.8242299e-08 -343.79089 0 1791100 -343.79089 -343.79089 -1.710645e-10 1.9585005e-11 9.8439577e-10 -1.5171743e-09 -343.79089 0 1791128 -343.79089 -343.79089 -1.4311968e-09 -1.5875555e-09 -7.5539431e-10 -1.9506405e-09 -343.79089 0 Loop time of 1.24922 on 1 procs for 1297 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.78002857 -343.790890297 -343.790890297 Force two-norm initial, final = 1.94173 3.51161e-12 Force max component initial, final = 1.41894 2.41558e-12 Final line search alpha, max atom move = 1 2.41558e-12 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9988 | 0.9988 | 0.9988 | 0.0 | 79.95 Neigh | 0.061831 | 0.061831 | 0.061831 | 0.0 | 4.95 Comm | 0.044132 | 0.044132 | 0.044132 | 0.0 | 3.53 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.02 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.10 Other | | 0.143 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791128 -343.66013 -343.66013 406.62743 332.69618 -96.249406 983.43552 -343.66013 0 1791200 -343.66821 -343.66821 -5.1370432 -28.71821 -43.301783 56.608864 -343.66821 0 1791300 -343.66835 -343.66835 -4.6424604 -5.2881043 1.0508952 -9.690172 -343.66835 0 1791400 -343.66836 -343.66836 0.40268964 0.14251623 1.0198656 0.04568707 -343.66836 0 1791500 -343.66836 -343.66836 -0.20198221 -1.6246478 0.13900404 0.87969715 -343.66836 0 1791600 -343.66836 -343.66836 0.0039298182 -0.0026392515 0.047699329 -0.033270623 -343.66836 0 1791700 -343.66836 -343.66836 0.0024214904 0.0055055065 0.0026217257 -0.00086276111 -343.66836 0 1791800 -343.66836 -343.66836 7.8542166e-05 -0.00030564696 0.00018069229 0.00036058117 -343.66836 0 1791900 -343.66836 -343.66836 9.029708e-08 8.1708164e-08 5.566503e-08 1.3351805e-07 -343.66836 0 1791978 -343.66836 -343.66836 1.0608786e-08 2.2519756e-08 1.8263505e-08 -8.9569031e-09 -343.66836 0 Loop time of 0.507886 on 1 procs for 850 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.660131033 -343.668364314 -343.668364314 Force two-norm initial, final = 1.34348 4.00511e-11 Force max component initial, final = 1.21815 2.78996e-11 Final line search alpha, max atom move = 1 2.78996e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36215 | 0.36215 | 0.36215 | 0.0 | 71.31 Neigh | 0.048292 | 0.048292 | 0.048292 | 0.0 | 9.51 Comm | 0.035622 | 0.035622 | 0.035622 | 0.0 | 7.01 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.18 Other | | 0.06075 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 164 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791978 -343.52744 -343.52744 -48.095551 -651.87223 -146.84737 654.43295 -343.52744 0 1792000 -343.53105 -343.53105 8.4766957 75.971935 14.670349 -65.212197 -343.53105 0 1792100 -343.53141 -343.53141 1.8961783 1.8689421 3.2258328 0.59376008 -343.53141 0 1792200 -343.53143 -343.53143 0.18259594 -0.76029322 1.3894678 -0.08138671 -343.53143 0 1792300 -343.53144 -343.53144 0.16830489 -0.25651725 0.55347609 0.20795584 -343.53144 0 1792400 -343.53144 -343.53144 0.029318442 0.018159499 -0.024110649 0.093906476 -343.53144 0 1792500 -343.53144 -343.53144 -0.040553192 -0.060085613 -0.05185158 -0.0097223841 -343.53144 0 1792600 -343.53144 -343.53144 0.091730617 0.10540608 0.025870614 0.14391516 -343.53144 0 1792700 -343.53144 -343.53144 -0.22569717 -0.16187596 -0.21443916 -0.30077641 -343.53144 0 1792800 -343.53144 -343.53144 -0.002656217 -0.0038828621 -0.0016778315 -0.0024079576 -343.53144 0 1792813 -343.53144 -343.53144 4.2606863e-05 0.0056580836 -0.00040663561 -0.0051236274 -343.53144 0 Loop time of 0.754891 on 1 procs for 835 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.527436891 -343.531437641 -343.531437641 Force two-norm initial, final = 1.18464 9.57604e-06 Force max component initial, final = 0.810884 7.01485e-06 Final line search alpha, max atom move = 1 7.01485e-06 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58074 | 0.58074 | 0.58074 | 0.0 | 76.93 Neigh | 0.035353 | 0.035353 | 0.035353 | 0.0 | 4.68 Comm | 0.053129 | 0.053129 | 0.053129 | 0.0 | 7.04 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.12 Other | | 0.08459 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 1792813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792813 -343.38328 -343.38328 -221.24097 -1069.508 -161.02308 566.80819 -343.38328 0 1792900 -343.38639 -343.38639 -6.51785 -5.711465 -11.92536 -1.9167252 -343.38639 0 1793000 -343.38644 -343.38644 2.4163308 2.6845971 1.7884855 2.7759096 -343.38644 0 1793100 -343.38645 -343.38645 0.27099952 0.29681812 0.48801065 0.028169784 -343.38645 0 1793200 -343.38645 -343.38645 0.097736005 0.013440004 0.25738359 0.022384417 -343.38645 0 1793300 -343.38645 -343.38645 0.014863621 0.056639569 0.0060776819 -0.018126387 -343.38645 0 1793337 -343.38645 -343.38645 -0.030386042 -0.031036122 -0.028907013 -0.031214992 -343.38645 0 Loop time of 0.502335 on 1 procs for 524 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.38328371 -343.386454191 -343.386454191 Force two-norm initial, final = 1.5262 8.06765e-05 Force max component initial, final = 1.32509 3.86462e-05 Final line search alpha, max atom move = 1 3.86462e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39768 | 0.39768 | 0.39768 | 0.0 | 79.17 Neigh | 0.045762 | 0.045762 | 0.045762 | 0.0 | 9.11 Comm | 0.012247 | 0.012247 | 0.012247 | 0.0 | 2.44 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.11 Other | | 0.04594 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 1793337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793337 -343.2406 -343.2406 -87.388809 -865.06104 -125.16226 728.05687 -343.2406 0 1793400 -343.24474 -343.24474 -9.560868 -29.966241 -37.925296 39.208933 -343.24474 0 1793500 -343.24488 -343.24488 -1.7125032 -2.2054364 -1.082023 -1.8500502 -343.24488 0 1793600 -343.24488 -343.24488 0.49409463 0.90294573 0.1376886 0.44164956 -343.24488 0 1793700 -343.24488 -343.24488 -0.36157817 -0.082777602 -1.057387 0.055430069 -343.24488 0 1793800 -343.24488 -343.24488 0.083328707 -0.06690225 0.085940014 0.23094836 -343.24488 0 1793900 -343.24488 -343.24488 0.048629884 0.0069136501 0.10299081 0.035985194 -343.24488 0 1794000 -343.24488 -343.24488 0.15415074 0.045170506 0.3282773 0.089004417 -343.24488 0 1794100 -343.24488 -343.24488 0.0012292953 -0.051302633 -0.03109209 0.086082609 -343.24488 0 1794200 -343.24488 -343.24488 0.00019530576 0.00019625423 0.00021460167 0.00017506139 -343.24488 0 1794300 -343.24488 -343.24488 -2.8093984e-05 -4.5049272e-05 -2.4961107e-05 -1.4271573e-05 -343.24488 0 1794397 -343.24488 -343.24488 1.2988434e-09 -1.3814184e-08 -8.0468861e-09 2.57576e-08 -343.24488 0 Loop time of 0.602623 on 1 procs for 1060 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.240604188 -343.244883226 -343.244883226 Force two-norm initial, final = 1.43095 4.92272e-11 Force max component initial, final = 1.07156 3.18873e-11 Final line search alpha, max atom move = 1 3.18873e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45895 | 0.45895 | 0.45895 | 0.0 | 76.16 Neigh | 0.028854 | 0.028854 | 0.028854 | 0.0 | 4.79 Comm | 0.020432 | 0.020432 | 0.020432 | 0.0 | 3.39 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.18 Other | | 0.09313 | | | 15.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794397 -343.1117 -343.1117 68.495749 -585.04116 -73.574343 864.10275 -343.1117 0 1794400 -343.11266 -343.11266 -182.85149 -14.054088 -599.8581 65.357731 -343.11266 0 1794500 -343.117 -343.117 -8.9597738 -11.448131 -7.9086148 -7.5225757 -343.117 0 1794600 -343.1171 -343.1171 -0.41649925 0.87615044 -2.9253757 0.7997275 -343.1171 0 1794700 -343.1171 -343.1171 -1.0184851 -2.1367584 -0.29384878 -0.62484808 -343.1171 0 1794800 -343.1171 -343.1171 0.0041676218 0.0088620832 -0.015985234 0.019626017 -343.1171 0 1794890 -343.1171 -343.1171 0.011934043 0.02050404 0.01105177 0.0042463206 -343.1171 0 Loop time of 0.531999 on 1 procs for 493 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.1117 -343.117099308 -343.117099308 Force two-norm initial, final = 1.32731 4.05551e-05 Force max component initial, final = 1.0703 2.54135e-05 Final line search alpha, max atom move = 1 2.54135e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38381 | 0.38381 | 0.38381 | 0.0 | 72.15 Neigh | 0.049185 | 0.049185 | 0.049185 | 0.0 | 9.25 Comm | 0.036884 | 0.036884 | 0.036884 | 0.0 | 6.93 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.09 Other | | 0.06154 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 127 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 : 1794890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794890 -343.00538 -343.00538 169.23101 -368.7731 -27.422029 903.88816 -343.00538 0 1794900 -343.00967 -343.00967 -43.812162 -41.720538 -46.546039 -43.169908 -343.00967 0 1795000 -343.01097 -343.01097 -21.100689 -22.247258 -26.608702 -14.446108 -343.01097 0 1795100 -343.01102 -343.01102 1.970067 0.41675509 3.3344913 2.1589546 -343.01102 0 1795200 -343.01102 -343.01102 0.10428912 -0.27075974 -0.1536127 0.73723979 -343.01102 0 1795300 -343.01102 -343.01102 -0.048393074 -0.047634991 -0.050360237 -0.047183992 -343.01102 0 1795400 -343.01102 -343.01102 0.027235207 0.047818786 0.014133069 0.019753766 -343.01102 0 1795430 -343.01102 -343.01102 -0.024155887 -0.018400554 -0.024549921 -0.029517185 -343.01102 0 Loop time of 0.579868 on 1 procs for 540 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.005383579 -343.011019944 -343.011019944 Force two-norm initial, final = 1.24553 5.30287e-05 Force max component initial, final = 1.11971 3.65564e-05 Final line search alpha, max atom move = 1 3.65564e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39945 | 0.39945 | 0.39945 | 0.0 | 68.89 Neigh | 0.079458 | 0.079458 | 0.079458 | 0.0 | 13.70 Comm | 0.012081 | 0.012081 | 0.012081 | 0.0 | 2.08 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.09 Other | | 0.08821 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795430 -342.92433 -342.92433 197.88176 -238.52599 0.34056225 831.8307 -342.92433 0 1795500 -342.92884 -342.92884 -10.357215 -20.424759 -15.40857 4.7616852 -342.92884 0 1795600 -342.929 -342.929 -9.4596326 -11.654445 -7.9214215 -8.8030317 -342.929 0 1795700 -342.929 -342.929 1.7815795 1.8440983 3.0452212 0.45541899 -342.929 0 1795800 -342.929 -342.929 0.0077159028 0.026640526 0.015971247 -0.019464065 -342.929 0 1795900 -342.929 -342.929 -0.068122675 -0.049987598 -0.065175256 -0.089205172 -342.929 0 1796000 -342.929 -342.929 0.0041874878 0.0028916577 0.0043697292 0.0053010764 -342.929 0 1796100 -342.929 -342.929 -0.00074888561 -0.00064523257 -0.00084547844 -0.00075594582 -342.929 0 1796200 -342.929 -342.929 -1.1000183e-08 6.1783611e-08 -6.7068263e-08 -2.7715897e-08 -342.929 0 1796300 -342.929 -342.929 2.9097854e-09 2.7238106e-09 4.3124835e-09 1.693062e-09 -342.929 0 1796343 -342.929 -342.929 2.065081e-09 3.5810933e-09 2.6827178e-09 -6.856816e-11 -342.929 0 Loop time of 0.981592 on 1 procs for 913 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.92432636 -342.929004281 -342.929004281 Force two-norm initial, final = 1.10584 6.06252e-12 Force max component initial, final = 1.03067 4.4392e-12 Final line search alpha, max atom move = 1 4.4392e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7704 | 0.7704 | 0.7704 | 0.0 | 78.48 Neigh | 0.061505 | 0.061505 | 0.061505 | 0.0 | 6.27 Comm | 0.018528 | 0.018528 | 0.018528 | 0.0 | 1.89 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.09 Other | | 0.1301 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796343 -342.86563 -342.86563 190.45025 -142.0095 11.897666 701.46258 -342.86563 0 1796400 -342.86873 -342.86873 -9.2501447 -1.322148 -2.5793273 -23.848959 -342.86873 0 1796500 -342.86886 -342.86886 -0.58300173 0.55596749 -0.58405382 -1.7209188 -342.86886 0 1796600 -342.86887 -342.86887 -1.8472356 1.1691183 -2.9542662 -3.7565588 -342.86887 0 1796700 -342.86887 -342.86887 -0.43073624 -0.081278984 -1.1769472 -0.033982543 -342.86887 0 1796800 -342.86887 -342.86887 -0.0019472107 0.1147478 -0.14086588 0.020276446 -342.86887 0 1796900 -342.86887 -342.86887 -3.2252235e-05 0.0004554386 -0.00067821577 0.00012602047 -342.86887 0 1796968 -342.86887 -342.86887 -8.3509364e-06 -0.00018402357 8.4317766e-05 7.4652995e-05 -342.86887 0 Loop time of 0.682055 on 1 procs for 625 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.865626632 -342.868874082 -342.868874082 Force two-norm initial, final = 0.91548 2.8351e-07 Force max component initial, final = 0.869354 2.28151e-07 Final line search alpha, max atom move = 1 2.28151e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5209 | 0.5209 | 0.5209 | 0.0 | 76.37 Neigh | 0.031437 | 0.031437 | 0.031437 | 0.0 | 4.61 Comm | 0.013494 | 0.013494 | 0.013494 | 0.0 | 1.98 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.09 Other | | 0.1155 | | | 16.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1796968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796968 -342.82501 -342.82501 174.89673 -60.855761 20.091248 565.45471 -342.82501 0 1797000 -342.82693 -342.82693 -27.845276 -9.3584438 -41.887589 -32.289796 -342.82693 0 1797100 -342.82707 -342.82707 -2.2786582 -0.20071582 2.4155811 -9.05084 -342.82707 0 1797200 -342.82708 -342.82708 -1.0019104 -1.0171765 -1.1678558 -0.82069882 -342.82708 0 1797300 -342.82708 -342.82708 0.16785269 0.10009944 -0.01261485 0.41607349 -342.82708 0 1797400 -342.82708 -342.82708 -0.33361584 -0.16964841 -0.68773145 -0.14346766 -342.82708 0 1797500 -342.82708 -342.82708 -0.0045126639 0.0034419079 0.0015904059 -0.018570306 -342.82708 0 1797600 -342.82708 -342.82708 0.0022476276 0.02109377 -0.0098248123 -0.0045260744 -342.82708 0 1797628 -342.82708 -342.82708 0.0028942104 0.0071352398 -0.0045690168 0.0061164081 -342.82708 0 Loop time of 0.719496 on 1 procs for 660 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.82500574 -342.827082544 -342.827082544 Force two-norm initial, final = 0.728319 1.34205e-05 Force max component initial, final = 0.700949 8.84734e-06 Final line search alpha, max atom move = 1 8.84734e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55078 | 0.55078 | 0.55078 | 0.0 | 76.55 Neigh | 0.05609 | 0.05609 | 0.05609 | 0.0 | 7.80 Comm | 0.014234 | 0.014234 | 0.014234 | 0.0 | 1.98 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.10 Other | | 0.09755 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797628 -342.79905 -342.79905 146.88729 -3.7850575 23.779363 420.66756 -342.79905 0 1797700 -342.80019 -342.80019 2.8328324 2.0429525 4.6882115 1.7673331 -342.80019 0 1797800 -342.80021 -342.80021 2.0144274 -0.52232643 4.3331275 2.2324812 -342.80021 0 1797900 -342.80021 -342.80021 -0.44219043 1.0221424 -1.2516455 -1.0970682 -342.80021 0 1798000 -342.80021 -342.80021 0.23642382 0.2899067 -0.33217681 0.75154158 -342.80021 0 1798100 -342.80021 -342.80021 -0.010123879 -0.016414055 -0.0027012321 -0.011256351 -342.80021 0 1798130 -342.80021 -342.80021 -0.00085477677 -0.0012519114 -0.00035911957 -0.00095329939 -342.80021 0 Loop time of 0.542018 on 1 procs for 502 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.799050558 -342.800214825 -342.800214825 Force two-norm initial, final = 0.539702 3.20541e-06 Force max component initial, final = 0.52157 1.55248e-06 Final line search alpha, max atom move = 1 1.55248e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39554 | 0.39554 | 0.39554 | 0.0 | 72.98 Neigh | 0.035778 | 0.035778 | 0.035778 | 0.0 | 6.60 Comm | 0.022976 | 0.022976 | 0.022976 | 0.0 | 4.24 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.09 Other | | 0.08716 | | | 16.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 88 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 : 1798130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798130 -342.78528 -342.78528 94.049845 14.590872 18.00999 249.54867 -342.78528 0 1798200 -342.78572 -342.78572 -1.5999894 9.1335701 -11.542827 -2.3907114 -342.78572 0 1798300 -342.78574 -342.78574 -1.3369702 -0.59439413 -2.0022889 -1.4142275 -342.78574 0 1798400 -342.78574 -342.78574 0.045269981 0.38742972 -0.70939424 0.45777447 -342.78574 0 1798500 -342.78574 -342.78574 -0.018810265 0.030335864 -0.41360874 0.32684208 -342.78574 0 1798600 -342.78574 -342.78574 -0.0089806066 -0.010624081 -0.01994228 0.0036245408 -342.78574 0 1798700 -342.78574 -342.78574 0.00038357846 0.00022096793 0.00040343166 0.00052633579 -342.78574 0 1798800 -342.78574 -342.78574 -3.0719818e-06 -6.6095618e-06 -1.684572e-06 -9.2181159e-07 -342.78574 0 1798826 -342.78574 -342.78574 -5.9836183e-08 -1.1734165e-07 2.3428257e-07 -2.9644947e-07 -342.78574 0 Loop time of 0.640821 on 1 procs for 696 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.785275338 -342.785742181 -342.785742181 Force two-norm initial, final = 0.322285 1.56176e-09 Force max component initial, final = 0.309455 4.42994e-10 Final line search alpha, max atom move = 1 4.42994e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51702 | 0.51702 | 0.51702 | 0.0 | 80.68 Neigh | 0.030607 | 0.030607 | 0.030607 | 0.0 | 4.78 Comm | 0.01277 | 0.01277 | 0.01277 | 0.0 | 1.99 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.10 Other | | 0.07964 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1798826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798826 -342.78242 -342.78242 22.049343 4.4430635 4.41563 57.289337 -342.78242 0 1798900 -342.78251 -342.78251 -1.4738345 -1.008428 -1.6303904 -1.782685 -342.78251 0 1799000 -342.78252 -342.78252 -4.5799407 -1.6936914 -3.7027126 -8.3434179 -342.78252 0 1799100 -342.78252 -342.78252 0.16009366 0.14238287 0.12556063 0.21233749 -342.78252 0 1799200 -342.78252 -342.78252 -0.72626444 -0.66451865 -0.56101188 -0.95326278 -342.78252 0 1799300 -342.78252 -342.78252 0.0025790345 0.0062669808 0.0098216462 -0.0083515235 -342.78252 0 1799400 -342.78252 -342.78252 0.00098267957 0.0036932852 0.00023776213 -0.00098300862 -342.78252 0 1799500 -342.78252 -342.78252 0.00080341569 -0.00230196 0.0024327866 0.0022794205 -342.78252 0 1799600 -342.78252 -342.78252 -3.7721353e-06 -4.8260123e-06 -4.6667828e-06 -1.8236109e-06 -342.78252 0 1799619 -342.78252 -342.78252 1.5554626e-07 5.0347791e-06 -5.3979445e-06 8.2980415e-07 -342.78252 0 Loop time of 0.812545 on 1 procs for 793 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.782420943 -342.782518104 -342.782518104 Force two-norm initial, final = 0.0812115 9.27053e-09 Force max component initial, final = 0.0710495 6.69461e-09 Final line search alpha, max atom move = 1 6.69461e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65713 | 0.65713 | 0.65713 | 0.0 | 80.87 Neigh | 0.036452 | 0.036452 | 0.036452 | 0.0 | 4.49 Comm | 0.027015 | 0.027015 | 0.027015 | 0.0 | 3.32 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.10 Other | | 0.09098 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1799619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799619 -342.79018 -342.79018 -52.480532 -11.086368 -10.718357 -135.63687 -342.79018 0 1799700 -342.79037 -342.79037 -1.3288078 -3.0399959 -0.54087271 -0.40555473 -342.79037 0 1799800 -342.79037 -342.79037 -0.12314238 1.4688772 -1.1150369 -0.72326747 -342.79037 0 1799900 -342.79037 -342.79037 1.6155537 3.0118477 -0.49708046 2.3318939 -342.79037 0 1800000 -342.79037 -342.79037 0.8307589 0.88643421 0.82039415 0.78544836 -342.79037 0 1800100 -342.79037 -342.79037 -0.055678083 -0.052314793 -0.21839299 0.10367353 -342.79037 0 1800200 -342.79037 -342.79037 0.018769354 0.036062165 -0.0034740053 0.023719904 -342.79037 0 1800300 -342.79037 -342.79037 0.0021791121 0.0062433089 0.0066229411 -0.0063289137 -342.79037 0 1800400 -342.79037 -342.79037 -5.0960964e-06 -5.9656111e-05 5.0488832e-05 -6.1210092e-06 -342.79037 0 1800500 -342.79037 -342.79037 2.2707048e-09 8.1588081e-09 -4.3373222e-09 2.9906285e-09 -342.79037 0 1800600 -342.79037 -342.79037 -3.8320307e-09 1.9637727e-09 -3.7909815e-09 -9.6688834e-09 -342.79037 0 1800619 -342.79037 -342.79037 7.2717998e-09 2.6007724e-09 8.2329346e-09 1.0981692e-08 -342.79037 0 Loop time of 0.948257 on 1 procs for 1000 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.790178356 -342.79037433 -342.79037433 Force two-norm initial, final = 0.17769 1.7451e-11 Force max component initial, final = 0.168219 1.36196e-11 Final line search alpha, max atom move = 1 1.36196e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74397 | 0.74397 | 0.74397 | 0.0 | 78.46 Neigh | 0.024835 | 0.024835 | 0.024835 | 0.0 | 2.62 Comm | 0.074698 | 0.074698 | 0.074698 | 0.0 | 7.88 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.10 Other | | 0.1036 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1800619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800619 -342.8091 -342.8091 -113.82004 -10.617783 -20.970638 -309.8717 -342.8091 0 1800700 -342.80978 -342.80978 -2.9858565 -5.0019669 -3.416279 -0.5393236 -342.80978 0 1800800 -342.80979 -342.80979 -1.3486507 -2.5997039 -1.3042329 -0.14201531 -342.80979 0 1800900 -342.8098 -342.8098 0.27368616 0.11099482 0.11826641 0.59179725 -342.8098 0 1801000 -342.8098 -342.8098 -0.0008437492 -0.0052371107 -0.0026835457 0.0053894088 -342.8098 0 1801100 -342.8098 -342.8098 5.775448e-06 6.5933394e-06 1.8926432e-07 1.054374e-05 -342.8098 0 1801147 -342.8098 -342.8098 -0.0001240855 -0.00012513734 -0.00014122797 -0.00010589119 -342.8098 0 Loop time of 0.51799 on 1 procs for 528 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.809096791 -342.809795863 -342.809795863 Force two-norm initial, final = 0.398378 2.71386e-07 Force max component initial, final = 0.384286 1.75122e-07 Final line search alpha, max atom move = 1 1.75122e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41113 | 0.41113 | 0.41113 | 0.0 | 79.37 Neigh | 0.015393 | 0.015393 | 0.015393 | 0.0 | 2.97 Comm | 0.010373 | 0.010373 | 0.010373 | 0.0 | 2.00 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.11 Other | | 0.08042 | | | 15.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801147 -342.84107 -342.84107 -148.13348 27.282127 -21.34851 -450.33407 -342.84107 0 1801200 -342.84246 -342.84246 6.1724362 18.930864 3.3669068 -3.7804619 -342.84246 0 1801300 -342.8425 -342.8425 -1.7079409 1.1255303 -1.0087516 -5.2406014 -342.8425 0 1801400 -342.84251 -342.84251 -0.029298809 0.0087920483 0.01180918 -0.10849765 -342.84251 0 1801500 -342.84251 -342.84251 0.069841653 0.87608904 -0.23728823 -0.42927585 -342.84251 0 1801600 -342.84251 -342.84251 -0.020125287 -0.014138931 0.05306308 -0.099300009 -342.84251 0 1801700 -342.84251 -342.84251 0.00083910807 9.4187311e-05 0.00058485157 0.0018382853 -342.84251 0 1801800 -342.84251 -342.84251 -0.000137099 0.00064102418 -0.0020195495 0.00096722831 -342.84251 0 1801900 -342.84251 -342.84251 -1.4574103e-07 -2.8454694e-06 -2.829357e-06 5.2376033e-06 -342.84251 0 1802000 -342.84251 -342.84251 -3.3865102e-09 -5.0627661e-09 -1.5208959e-08 1.0112194e-08 -342.84251 0 1802074 -342.84251 -342.84251 -1.8830777e-09 -2.216898e-09 7.0687123e-10 -4.1392064e-09 -342.84251 0 Loop time of 0.949953 on 1 procs for 927 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.841073453 -342.842508528 -342.842508528 Force two-norm initial, final = 0.577971 6.98638e-12 Force max component initial, final = 0.558407 5.13264e-12 Final line search alpha, max atom move = 1 5.13264e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7498 | 0.7498 | 0.7498 | 0.0 | 78.93 Neigh | 0.063297 | 0.063297 | 0.063297 | 0.0 | 6.66 Comm | 0.034514 | 0.034514 | 0.034514 | 0.0 | 3.63 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.10 Other | | 0.1012 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802074 -342.88917 -342.88917 -160.81644 98.715151 -14.314472 -566.85001 -342.88917 0 1802100 -342.8913 -342.8913 5.1084703 88.968149 -39.502519 -34.140218 -342.8913 0 1802200 -342.89151 -342.89151 -4.3569499 -5.6205358 -2.8752055 -4.5751083 -342.89151 0 1802300 -342.89152 -342.89152 -1.2683456 -1.3395484 -3.2152135 0.74972499 -342.89152 0 1802400 -342.89152 -342.89152 -0.015340303 0.30088845 -0.10874555 -0.23816381 -342.89152 0 1802500 -342.89152 -342.89152 0.020475802 0.032024882 0.037461781 -0.008059258 -342.89152 0 1802600 -342.89152 -342.89152 -0.020782213 -0.034180897 -0.014316894 -0.013848847 -342.89152 0 1802700 -342.89152 -342.89152 0.0034690122 0.0064581283 -0.00032614394 0.0042750522 -342.89152 0 1802800 -342.89152 -342.89152 7.912697e-06 0.00039625644 -0.00072269329 0.00035017495 -342.89152 0 1802900 -342.89152 -342.89152 -1.4518682e-08 -4.0497849e-08 4.4366151e-08 -4.7424349e-08 -342.89152 0 1803000 -342.89152 -342.89152 1.2664019e-09 -1.9049571e-09 -3.220263e-09 8.9244259e-09 -342.89152 0 1803080 -342.89152 -342.89152 7.650026e-09 8.9374371e-09 2.3439026e-09 1.1668738e-08 -342.89152 0 Loop time of 0.916614 on 1 procs for 1006 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.889173859 -342.891519992 -342.891519992 Force two-norm initial, final = 0.735869 1.92886e-11 Force max component initial, final = 0.702761 1.44673e-11 Final line search alpha, max atom move = 1 1.44673e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7019 | 0.7019 | 0.7019 | 0.0 | 76.58 Neigh | 0.075719 | 0.075719 | 0.075719 | 0.0 | 8.26 Comm | 0.020411 | 0.020411 | 0.020411 | 0.0 | 2.23 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.12 Other | | 0.1173 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1803080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803080 -342.95686 -342.95686 -166.03389 185.40931 -5.2073714 -678.30359 -342.95686 0 1803100 -342.95991 -342.95991 23.669313 31.818951 16.991496 22.197491 -342.95991 0 1803200 -342.96032 -342.96032 2.3292394 1.40184 3.7828467 1.8030314 -342.96032 0 1803300 -342.96037 -342.96037 -1.9187829 -1.757535 2.8998184 -6.8986322 -342.96037 0 1803400 -342.96037 -342.96037 1.3909666 1.9531345 0.76160136 1.4581639 -342.96037 0 1803500 -342.96037 -342.96037 0.16926139 0.21864381 0.17043915 0.11870123 -342.96037 0 1803600 -342.96037 -342.96037 0.20384483 0.070417387 0.43134667 0.10977043 -342.96037 0 1803700 -342.96037 -342.96037 0.1873513 0.43150214 0.13005425 0.00049749653 -342.96037 0 1803800 -342.96037 -342.96037 0.001366279 -0.0095310201 -0.0085458069 0.022175664 -342.96037 0 1803867 -342.96037 -342.96037 0.079493233 0.035759441 0.18031057 0.022409691 -342.96037 0 Loop time of 0.449339 on 1 procs for 787 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.956857847 -342.960372372 -342.960372372 Force two-norm initial, final = 0.898138 0.000238677 Force max component initial, final = 0.840763 0.000223459 Final line search alpha, max atom move = 1 0.000223459 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3424 | 0.3424 | 0.3424 | 0.0 | 76.20 Neigh | 0.032102 | 0.032102 | 0.032102 | 0.0 | 7.14 Comm | 0.01638 | 0.01638 | 0.01638 | 0.0 | 3.65 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.05 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.17 Other | | 0.05745 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803867 -343.04761 -343.04761 -159.65049 288.64355 8.385121 -775.98013 -343.04761 0 1803900 -343.05202 -343.05202 -34.294134 1.5317475 -74.233412 -30.180736 -343.05202 0 1804000 -343.05235 -343.05235 12.388441 4.4992301 15.541305 17.124789 -343.05235 0 1804100 -343.05237 -343.05237 -0.57557457 -4.1111043 0.99960705 1.3847735 -343.05237 0 1804200 -343.05238 -343.05238 -0.29139632 -0.43824528 -0.44345178 0.0075080885 -343.05238 0 1804300 -343.05238 -343.05238 0.11688434 0.1606262 -0.028129204 0.21815604 -343.05238 0 1804400 -343.05238 -343.05238 0.023025981 0.014362625 0.028112988 0.026602331 -343.05238 0 1804500 -343.05238 -343.05238 0.011266367 0.037429113 -0.0058170721 0.0021870592 -343.05238 0 1804541 -343.05238 -343.05238 -0.017986671 0.012775198 -0.042001572 -0.024733638 -343.05238 0 Loop time of 0.344768 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 = -343.047613879 -343.05237652 -343.05237652 Force two-norm initial, final = 1.05604 7.31058e-05 Force max component initial, final = 0.961609 5.20413e-05 Final line search alpha, max atom move = 1 5.20413e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25808 | 0.25808 | 0.25808 | 0.0 | 74.86 Neigh | 0.032709 | 0.032709 | 0.032709 | 0.0 | 9.49 Comm | 0.013985 | 0.013985 | 0.013985 | 0.0 | 4.06 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.05 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.18 Other | | 0.03921 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1804541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804541 -343.16295 -343.16295 -111.76064 435.48881 38.739472 -809.5102 -343.16295 0 1804600 -343.16801 -343.16801 -1.8618343 -22.151537 -22.925759 39.491793 -343.16801 0 1804700 -343.16822 -343.16822 -1.5886001 -1.2931629 -1.2131157 -2.2595217 -343.16822 0 1804800 -343.16823 -343.16823 0.19400921 -0.16312589 1.0962358 -0.35108225 -343.16823 0 1804900 -343.16823 -343.16823 -0.067228828 -0.15228272 -0.083629458 0.034225695 -343.16823 0 1805000 -343.16823 -343.16823 0.03014432 0.061743706 0.021678315 0.0070109388 -343.16823 0 1805100 -343.16823 -343.16823 0.10528206 0.10254413 0.13449804 0.078804008 -343.16823 0 1805200 -343.16823 -343.16823 0.064933339 0.040183828 0.057578295 0.097037894 -343.16823 0 1805300 -343.16823 -343.16823 0.0071395658 0.0098564506 0.002789089 0.0087731578 -343.16823 0 1805400 -343.16823 -343.16823 3.9029384e-05 3.3514331e-05 4.1608912e-05 4.1964908e-05 -343.16823 0 1805500 -343.16823 -343.16823 1.7274482e-07 -2.0837536e-06 1.621773e-06 9.8021505e-07 -343.16823 0 1805600 -343.16823 -343.16823 3.4370996e-08 3.625789e-08 4.9974527e-08 1.6880571e-08 -343.16823 0 1805700 -343.16823 -343.16823 1.008918e-09 9.0579702e-10 2.2566329e-10 1.8952938e-09 -343.16823 0 1805800 -343.16823 -343.16823 5.9063729e-10 -4.0502392e-09 4.749371e-09 1.0727801e-09 -343.16823 0 1805821 -343.16823 -343.16823 -5.6728002e-10 -3.8222179e-10 -1.256934e-10 -1.1939249e-09 -343.16823 0 Loop time of 0.917054 on 1 procs for 1280 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.162945491 -343.168232462 -343.168232462 Force two-norm initial, final = 1.16976 1.87339e-12 Force max component initial, final = 1.00292 1.47961e-12 Final line search alpha, max atom move = 1 1.47961e-12 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73499 | 0.73499 | 0.73499 | 0.0 | 80.15 Neigh | 0.078714 | 0.078714 | 0.078714 | 0.0 | 8.58 Comm | 0.02482 | 0.02482 | 0.02482 | 0.0 | 2.71 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.03 Modify | 0.0012596 | 0.0012596 | 0.0012596 | 0.0 | 0.14 Other | | 0.07699 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8523 ave 8523 max 8523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8523 Ave neighs/atom = 73.4741 Neighbor list builds = 142 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805821 -343.2984 -343.2984 6.3391814 674.92304 86.603834 -742.50933 -343.2984 0 1805900 -343.303 -343.303 -6.6891547 2.1239279 -9.0002795 -13.191112 -343.303 0 1806000 -343.30309 -343.30309 4.6421656 1.5797856 5.657871 6.6888401 -343.30309 0 1806100 -343.3031 -343.3031 -0.22156741 -2.1518067 -0.20564739 1.6927518 -343.3031 0 1806200 -343.3031 -343.3031 0.050819968 -0.0092451693 0.046026462 0.11567861 -343.3031 0 1806300 -343.3031 -343.3031 8.6525778e-06 0.013118478 0.0012940247 -0.014386545 -343.3031 0 1806400 -343.3031 -343.3031 -0.0010795911 -0.0012189711 -0.00039108207 -0.0016287201 -343.3031 0 1806500 -343.3031 -343.3031 -2.9885072e-05 -2.1838543e-05 -5.1026472e-05 -1.67902e-05 -343.3031 0 1806506 -343.3031 -343.3031 -3.4184468e-06 -8.7108192e-06 -1.6416008e-06 9.7079616e-08 -343.3031 0 Loop time of 0.436507 on 1 procs for 685 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.298402714 -343.303097302 -343.303097302 Force two-norm initial, final = 1.27121 1.20498e-08 Force max component initial, final = 0.919737 1.07825e-08 Final line search alpha, max atom move = 1 1.07825e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34886 | 0.34886 | 0.34886 | 0.0 | 79.92 Neigh | 0.02528 | 0.02528 | 0.02528 | 0.0 | 5.79 Comm | 0.02211 | 0.02211 | 0.02211 | 0.0 | 5.07 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.04 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.15 Other | | 0.03946 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1806506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806506 -343.44428 -343.44428 164.35378 962.48718 136.18621 -605.61205 -343.44428 0 1806600 -343.44786 -343.44786 6.3557073 2.3849743 9.8824921 6.7996554 -343.44786 0 1806700 -343.44789 -343.44789 -0.079637169 -0.33387139 0.042511342 0.052448539 -343.44789 0 1806800 -343.4479 -343.4479 0.72301747 0.45219414 0.87712101 0.83973726 -343.4479 0 1806900 -343.4479 -343.4479 -0.24032206 -0.21765057 -0.071724081 -0.43159153 -343.4479 0 1807000 -343.4479 -343.4479 0.054017822 0.077633066 0.10087796 -0.016457562 -343.4479 0 1807100 -343.4479 -343.4479 -0.00052115997 -0.00066921598 -0.00091192308 1.7659152e-05 -343.4479 0 1807200 -343.4479 -343.4479 0.00010489686 8.5112533e-05 -1.436244e-05 0.00024394049 -343.4479 0 1807297 -343.4479 -343.4479 5.6035904e-08 7.7324238e-08 3.4373678e-08 5.6409796e-08 -343.4479 0 Loop time of 0.397881 on 1 procs for 791 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 = -343.444278739 -343.447895572 -343.447895572 Force two-norm initial, final = 1.43287 1.27996e-10 Force max component initial, final = 1.19216 9.57002e-11 Final line search alpha, max atom move = 1 9.57002e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29892 | 0.29892 | 0.29892 | 0.0 | 75.13 Neigh | 0.034069 | 0.034069 | 0.034069 | 0.0 | 8.56 Comm | 0.01643 | 0.01643 | 0.01643 | 0.0 | 4.13 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.04 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.19 Other | | 0.04756 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 134 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807297 -343.58847 -343.58847 184.82819 959.31408 147.65799 -552.48749 -343.58847 0 1807300 -343.5893 -343.5893 93.580911 103.21609 113.37152 64.15513 -343.5893 0 1807400 -343.59164 -343.59164 -15.38393 -9.1438599 -22.036601 -14.971329 -343.59164 0 1807500 -343.59168 -343.59168 -0.13199739 -0.18542001 -0.010234848 -0.20033732 -343.59168 0 1807600 -343.59168 -343.59168 0.012993713 -0.3105596 0.10569782 0.24384291 -343.59168 0 1807677 -343.59168 -343.59168 -0.014804925 -0.10547661 -0.011492683 0.072554524 -343.59168 0 Loop time of 0.268812 on 1 procs for 380 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.58846588 -343.591681167 -343.591681167 Force two-norm initial, final = 1.39576 0.000190099 Force max component initial, final = 1.18839 0.000130561 Final line search alpha, max atom move = 1 0.000130561 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18087 | 0.18087 | 0.18087 | 0.0 | 67.29 Neigh | 0.035709 | 0.035709 | 0.035709 | 0.0 | 13.28 Comm | 0.020074 | 0.020074 | 0.020074 | 0.0 | 7.47 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.14 Other | | 0.03171 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1807677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807677 -343.71943 -343.71943 -155.08991 217.28563 97.50941 -780.06477 -343.71943 0 1807700 -343.72485 -343.72485 36.811249 -106.90976 87.979745 129.36376 -343.72485 0 1807800 -343.72552 -343.72552 -5.4811742 -3.7168786 -18.592457 5.865813 -343.72552 0 1807900 -343.72554 -343.72554 -5.2636481 -10.807301 0.5083759 -5.4920194 -343.72554 0 1808000 -343.72555 -343.72555 -1.5945896 -2.6460034 -2.2179478 0.080182513 -343.72555 0 1808100 -343.72555 -343.72555 0.10528808 0.019149747 0.1463117 0.15040278 -343.72555 0 1808200 -343.72555 -343.72555 0.0015642549 0.0031929082 0.0011211824 0.00037867401 -343.72555 0 1808300 -343.72555 -343.72555 2.824716e-06 3.61325e-06 -3.6560457e-06 8.5169437e-06 -343.72555 0 1808372 -343.72555 -343.72555 -3.1905535e-07 -2.8905284e-07 -1.2021805e-07 -5.4789516e-07 -343.72555 0 Loop time of 0.42157 on 1 procs for 695 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.719432102 -343.725548222 -343.725548222 Force two-norm initial, final = 1.04825 1.01824e-09 Force max component initial, final = 0.966501 6.79121e-10 Final line search alpha, max atom move = 1 6.79121e-10 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31425 | 0.31425 | 0.31425 | 0.0 | 74.54 Neigh | 0.033373 | 0.033373 | 0.033373 | 0.0 | 7.92 Comm | 0.014277 | 0.014277 | 0.014277 | 0.0 | 3.39 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.04 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.16 Other | | 0.05884 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808372 -343.83583 -343.83583 -588.24183 -740.03176 48.540766 -1073.2345 -343.83583 0 1808400 -343.84584 -343.84584 -44.664935 -34.743827 -68.608855 -30.642122 -343.84584 0 1808500 -343.84664 -343.84664 -13.470005 -12.497254 -22.464559 -5.4482008 -343.84664 0 1808600 -343.84667 -343.84667 -1.4668708 -1.6799022 0.98772329 -3.7084335 -343.84667 0 1808700 -343.84667 -343.84667 3.8791114 -4.3942386 5.3624927 10.66908 -343.84667 0 1808800 -343.84668 -343.84668 -0.74226969 -1.6085895 -0.5088321 -0.10938749 -343.84668 0 1808900 -343.84668 -343.84668 -0.23896533 -0.56489754 0.021144294 -0.17314273 -343.84668 0 1809000 -343.84668 -343.84668 -0.10009469 -0.19201935 0.059339067 -0.16760379 -343.84668 0 1809100 -343.84668 -343.84668 0.1161908 0.15666018 0.055068985 0.13684324 -343.84668 0 1809164 -343.84668 -343.84668 -0.00060894062 -0.00042538134 -0.0033914289 0.0019899884 -343.84668 0 Loop time of 0.539051 on 1 procs for 792 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.835833169 -343.846675077 -343.846675077 Force two-norm initial, final = 1.65895 8.02268e-06 Force max component initial, final = 1.32957 4.19795e-06 Final line search alpha, max atom move = 1 4.19795e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39348 | 0.39348 | 0.39348 | 0.0 | 72.99 Neigh | 0.061766 | 0.061766 | 0.061766 | 0.0 | 11.46 Comm | 0.016338 | 0.016338 | 0.016338 | 0.0 | 3.03 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.14 Other | | 0.06653 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 148 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809164 -343.94002 -343.94002 -706.39937 -1090.7206 61.355796 -1089.8333 -343.94002 0 1809200 -343.95094 -343.95094 -97.462231 -167.46865 -84.285643 -40.6324 -343.95094 0 1809300 -343.95168 -343.95168 -5.3588554 -12.619858 -0.11047637 -3.3462319 -343.95168 0 1809400 -343.95169 -343.95169 -1.4221066 0.093209567 -1.4347378 -2.9247917 -343.95169 0 1809500 -343.95169 -343.95169 -0.65695456 -1.080952 -0.19484964 -0.695062 -343.95169 0 1809600 -343.95169 -343.95169 0.2232174 0.19362737 0.1333807 0.34264412 -343.95169 0 1809700 -343.95169 -343.95169 0.015163172 0.020977002 0.0075200101 0.016992503 -343.95169 0 1809708 -343.95169 -343.95169 0.038267654 0.018055994 0.053734956 0.043012013 -343.95169 0 Loop time of 0.565441 on 1 procs for 544 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.940015419 -343.951691673 -343.951691673 Force two-norm initial, final = 1.94923 0.000127857 Force max component initial, final = 1.35055 6.64638e-05 Final line search alpha, max atom move = 1 6.64638e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4422 | 0.4422 | 0.4422 | 0.0 | 78.20 Neigh | 0.056289 | 0.056289 | 0.056289 | 0.0 | 9.95 Comm | 0.013941 | 0.013941 | 0.013941 | 0.0 | 2.47 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.10 Other | | 0.05232 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1809708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809708 -344.02293 -344.02293 -569.22253 -950.15995 110.80759 -868.31524 -344.02293 0 1809800 -344.03089 -344.03089 3.2457631 3.5950407 1.8207572 4.3214915 -344.03089 0 1809900 -344.03097 -344.03097 0.12131809 0.21780336 0.67836318 -0.53221227 -344.03097 0 1810000 -344.03098 -344.03098 4.3195086 2.334716 5.5141381 5.1096717 -344.03098 0 1810100 -344.03098 -344.03098 -0.26360919 -0.21853883 -0.087102428 -0.48518631 -344.03098 0 1810200 -344.03098 -344.03098 -0.069979861 0.0014471117 -0.060163411 -0.15122328 -344.03098 0 1810300 -344.03098 -344.03098 -0.15385369 -0.027398755 -0.11242898 -0.32173334 -344.03098 0 1810400 -344.03098 -344.03098 -0.06716336 0.0058701882 -0.094676359 -0.11268391 -344.03098 0 1810500 -344.03098 -344.03098 -0.0031835778 -0.0034742892 -0.0027991963 -0.0032772479 -344.03098 0 1810600 -344.03098 -344.03098 1.8659881e-05 -1.9799082e-05 -7.5910388e-05 0.00015168911 -344.03098 0 1810700 -344.03098 -344.03098 1.9987165e-05 2.0520829e-05 1.3160676e-05 2.6279988e-05 -344.03098 0 1810763 -344.03098 -344.03098 -6.2861689e-09 6.308283e-07 -9.6390972e-07 3.1422292e-07 -344.03098 0 Loop time of 1.14967 on 1 procs for 1055 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.022926895 -344.030976816 -344.030976816 Force two-norm initial, final = 1.62958 1.51946e-09 Force max component initial, final = 1.17581 1.19165e-09 Final line search alpha, max atom move = 1 1.19165e-09 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93357 | 0.93357 | 0.93357 | 0.0 | 81.20 Neigh | 0.065272 | 0.065272 | 0.065272 | 0.0 | 5.68 Comm | 0.03662 | 0.03662 | 0.03662 | 0.0 | 3.19 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.10 Other | | 0.1128 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 136 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810763 -344.0746 -344.0746 -377.55435 -721.87751 165.08252 -575.86807 -344.0746 0 1810800 -344.07844 -344.07844 -35.427831 -2.7766127 -23.020667 -80.486213 -344.07844 0 1810900 -344.07873 -344.07873 -5.7370657 -9.2716339 -2.7333049 -5.2062584 -344.07873 0 1811000 -344.07875 -344.07875 0.35680644 2.2218273 -0.64394612 -0.50746182 -344.07875 0 1811100 -344.07875 -344.07875 1.4258423 1.4206465 3.1260058 -0.26912553 -344.07875 0 1811200 -344.07876 -344.07876 -0.042533474 -0.036713596 -0.031102197 -0.05978463 -344.07876 0 1811300 -344.07876 -344.07876 -0.042866472 0.023879598 -0.07447572 -0.078003292 -344.07876 0 1811400 -344.07876 -344.07876 -0.031265497 0.022273339 -0.06516074 -0.050909091 -344.07876 0 1811500 -344.07876 -344.07876 -0.010293978 -0.014342749 -0.015282671 -0.0012565141 -344.07876 0 1811600 -344.07876 -344.07876 -0.00035406296 -0.00042830629 -0.00048948687 -0.00014439573 -344.07876 0 1811700 -344.07876 -344.07876 -2.4009888e-05 -3.1331153e-06 -5.9921788e-05 -8.9747601e-06 -344.07876 0 1811748 -344.07876 -344.07876 -4.61571e-06 -5.9208811e-06 -3.6931258e-06 -4.2331231e-06 -344.07876 0 Loop time of 0.771438 on 1 procs for 985 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.074604501 -344.078755185 -344.078755185 Force two-norm initial, final = 1.18074 1.01201e-08 Force max component initial, final = 0.892893 7.32522e-09 Final line search alpha, max atom move = 1 7.32522e-09 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56521 | 0.56521 | 0.56521 | 0.0 | 73.27 Neigh | 0.050668 | 0.050668 | 0.050668 | 0.0 | 6.57 Comm | 0.021167 | 0.021167 | 0.021167 | 0.0 | 2.74 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.03 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.14 Other | | 0.1331 | | | 17.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811748 -344.09435 -344.09435 -132.81011 -433.51957 234.79752 -199.70827 -344.09435 0 1811800 -344.09559 -344.09559 -0.20890801 -9.7458854 -8.2224612 17.341623 -344.09559 0 1811900 -344.09563 -344.09563 -4.8027933 19.384587 -4.9374604 -28.855507 -344.09563 0 1812000 -344.09565 -344.09565 -0.55534728 -2.0834134 -1.8309834 2.248355 -344.09565 0 1812100 -344.09565 -344.09565 -0.012006988 0.026880724 -0.024154578 -0.038747111 -344.09565 0 1812200 -344.09565 -344.09565 -0.0095765508 -0.017271038 0.00070833334 -0.012166948 -344.09565 0 1812300 -344.09565 -344.09565 -4.7750872e-05 -0.00014018778 -0.00018366703 0.0001806022 -344.09565 0 1812400 -344.09565 -344.09565 5.2200249e-05 1.818111e-05 0.00014123727 -2.8176302e-06 -344.09565 0 1812460 -344.09565 -344.09565 -7.0244237e-09 4.5189798e-08 -8.2531533e-08 1.6268464e-08 -344.09565 0 Loop time of 0.429081 on 1 procs for 712 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.094345528 -344.095650507 -344.095650507 Force two-norm initial, final = 0.667559 7.1621e-09 Force max component initial, final = 0.536051 1.69721e-09 Final line search alpha, max atom move = 1 1.69721e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34509 | 0.34509 | 0.34509 | 0.0 | 80.43 Neigh | 0.024874 | 0.024874 | 0.024874 | 0.0 | 5.80 Comm | 0.014524 | 0.014524 | 0.014524 | 0.0 | 3.39 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.16 Other | | 0.04374 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1812460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812460 -344.08639 -344.08639 77.590745 -218.90996 322.33282 129.34937 -344.08639 0 1812500 -344.08681 -344.08681 2.304149 -0.14381051 5.971382 1.0848756 -344.08681 0 1812600 -344.08682 -344.08682 0.14882866 0.54980552 -0.65591554 0.552596 -344.08682 0 1812700 -344.08683 -344.08683 -0.10824957 -1.2426877 0.1715865 0.74635252 -344.08683 0 1812800 -344.08683 -344.08683 -0.18886364 -0.30217928 0.017435881 -0.28184752 -344.08683 0 1812900 -344.08683 -344.08683 -0.0021063783 -0.0069398554 0.0019619773 -0.0013412567 -344.08683 0 1813000 -344.08683 -344.08683 0.0025421929 0.003531387 0.0015471546 0.0025480371 -344.08683 0 1813100 -344.08683 -344.08683 0.00032420434 0.00030428563 0.00028885486 0.00037947251 -344.08683 0 1813200 -344.08683 -344.08683 -1.2401368e-07 -5.6113178e-06 -2.4252002e-06 7.664477e-06 -344.08683 0 1813277 -344.08683 -344.08683 2.3262384e-09 1.0781774e-08 4.8211745e-09 -8.6242329e-09 -344.08683 0 Loop time of 0.604195 on 1 procs for 817 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.086386281 -344.086828843 -344.086828843 Force two-norm initial, final = 0.51162 1.84327e-11 Force max component initial, final = 0.398523 1.33358e-11 Final line search alpha, max atom move = 1 1.33358e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49724 | 0.49724 | 0.49724 | 0.0 | 82.30 Neigh | 0.022654 | 0.022654 | 0.022654 | 0.0 | 3.75 Comm | 0.032455 | 0.032455 | 0.032455 | 0.0 | 5.37 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.14 Other | | 0.05085 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1813277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813277 -344.09137 -344.09137 -61.668679 -22.737832 -66.248891 -96.019316 -344.09137 0 1813300 -344.09146 -344.09146 -7.5319574 -11.112994 -6.9957809 -4.4870975 -344.09146 0 1813400 -344.09147 -344.09147 -0.27687093 -0.093011889 -0.22650297 -0.51109794 -344.09147 0 1813500 -344.09147 -344.09147 -0.02934911 -0.028753862 -0.0037165189 -0.05557695 -344.09147 0 1813600 -344.09147 -344.09147 -0.024126704 -0.040991175 -0.033633346 0.0022444082 -344.09147 0 1813700 -344.09147 -344.09147 -2.3146696e-05 -8.7571861e-05 6.8624402e-05 -5.049263e-05 -344.09147 0 1813760 -344.09147 -344.09147 1.6693753e-06 -9.7515403e-05 0.00012596401 -2.3440482e-05 -344.09147 0 Loop time of 0.413254 on 1 procs for 483 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.091372588 -344.091473685 -344.091473685 Force two-norm initial, final = 0.151168 2.0644e-07 Force max component initial, final = 0.118723 1.55745e-07 Final line search alpha, max atom move = 1 1.55745e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32823 | 0.32823 | 0.32823 | 0.0 | 79.43 Neigh | 0.020436 | 0.020436 | 0.020436 | 0.0 | 4.95 Comm | 0.039518 | 0.039518 | 0.039518 | 0.0 | 9.56 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.09 Other | | 0.0246 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1813760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813760 -344.062 -344.062 210.88004 -128.07293 425.0628 335.65025 -344.062 0 1813800 -344.06299 -344.06299 -4.7554086 -12.173134 -0.70640376 -1.3866879 -344.06299 0 1813900 -344.06304 -344.06304 -0.94181464 -1.6873027 0.6369493 -1.7750905 -344.06304 0 1813927 -344.06304 -344.06304 1.1705134 0.1318385 4.1590581 -0.77935656 -344.06304 0 Loop time of 0.19668 on 1 procs for 167 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -344.06200018 -344.063042269 -344.063042269 Force two-norm initial, final = 0.697504 0.00529402 Force max component initial, final = 0.525543 0.00514127 Final line search alpha, max atom move = 0.000244141 1.25519e-06 Iterations, force evaluations = 167 357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15797 | 0.15797 | 0.15797 | 0.0 | 80.32 Neigh | 0.011122 | 0.011122 | 0.011122 | 0.0 | 5.65 Comm | 0.0041015 | 0.0041015 | 0.0041015 | 0.0 | 2.09 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.02 Modify | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.09 Other | | 0.02326 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1813927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813927 -344.01478 -344.01478 319.87869 -68.0709 540.79024 486.91672 -344.01478 0 1814000 -344.01657 -344.01657 7.8121996 15.585585 3.8346204 4.0163934 -344.01657 0 1814100 -344.01661 -344.01661 -0.15129042 -0.4638912 -0.29501422 0.30503417 -344.01661 0 1814200 -344.01661 -344.01661 0.37756213 0.45013392 -0.24249302 0.92504548 -344.01661 0 1814300 -344.01661 -344.01661 0.0039990207 -0.0048296635 0.0043757648 0.012450961 -344.01661 0 1814391 -344.01661 -344.01661 -0.0008044007 -2.1164261e-05 -0.00014329555 -0.0022487423 -344.01661 0 Loop time of 0.425462 on 1 procs for 464 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.014780666 -344.016611508 -344.016611508 Force two-norm initial, final = 0.917431 2.88196e-06 Force max component initial, final = 0.668739 2.781e-06 Final line search alpha, max atom move = 1 2.781e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30166 | 0.30166 | 0.30166 | 0.0 | 70.90 Neigh | 0.034885 | 0.034885 | 0.034885 | 0.0 | 8.20 Comm | 0.036843 | 0.036843 | 0.036843 | 0.0 | 8.66 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.10 Other | | 0.05154 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 1814391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814391 -343.95396 -343.95396 400.49348 -0.051805246 622.45909 579.07315 -343.95396 0 1814400 -343.95588 -343.95588 32.441265 43.766919 12.129241 41.427636 -343.95588 0 1814500 -343.95637 -343.95637 1.6688366 10.139986 -13.269426 8.1359492 -343.95637 0 1814600 -343.9564 -343.9564 0.34126872 -0.096499623 -0.29082358 1.4111294 -343.9564 0 1814700 -343.9564 -343.9564 -0.18070504 -0.11998145 -0.3766483 -0.045485365 -343.9564 0 1814800 -343.9564 -343.9564 -0.2804746 -0.19863184 -0.40150584 -0.24128612 -343.9564 0 1814900 -343.9564 -343.9564 2.7656276e-05 0.00012436656 7.9328437e-05 -0.00012072617 -343.9564 0 1815000 -343.9564 -343.9564 -1.5159515e-07 2.6993684e-06 -3.8385779e-06 6.8442405e-07 -343.9564 0 1815016 -343.9564 -343.9564 -3.3539829e-06 1.6393246e-05 2.2325545e-05 -4.8780739e-05 -343.9564 0 Loop time of 0.570254 on 1 procs for 625 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.953957385 -343.956402248 -343.956402248 Force two-norm initial, final = 1.06772 6.94831e-08 Force max component initial, final = 0.769921 6.03448e-08 Final line search alpha, max atom move = 1 6.03448e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45053 | 0.45053 | 0.45053 | 0.0 | 79.01 Neigh | 0.042591 | 0.042591 | 0.042591 | 0.0 | 7.47 Comm | 0.012094 | 0.012094 | 0.012094 | 0.0 | 2.12 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.10 Other | | 0.06432 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 1815016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815016 -343.88504 -343.88504 440.62351 54.17858 659.80725 607.88472 -343.88504 0 1815100 -343.88771 -343.88771 2.2592091 0.35178964 7.4444891 -1.0186513 -343.88771 0 1815200 -343.88777 -343.88777 1.144469 -0.44319596 2.6274953 1.2491076 -343.88777 0 1815300 -343.88777 -343.88777 -0.027043121 0.093477999 -0.012584491 -0.16202287 -343.88777 0 1815400 -343.88777 -343.88777 0.00087251454 0.003571857 0.0016976004 -0.0026519138 -343.88777 0 1815500 -343.88777 -343.88777 -3.2293181e-05 -3.2289448e-05 -6.1056916e-05 -3.5331795e-06 -343.88777 0 1815600 -343.88777 -343.88777 2.245268e-07 3.410268e-07 3.7893084e-07 -4.6377242e-08 -343.88777 0 1815700 -343.88777 -343.88777 1.1627484e-08 7.877973e-08 -2.8812262e-08 -1.5085015e-08 -343.88777 0 1815800 -343.88777 -343.88777 -4.5229338e-09 -6.7371111e-09 -6.2375719e-10 -6.2079332e-09 -343.88777 0 1815900 -343.88777 -343.88777 4.7730927e-09 -5.8777949e-10 2.5247964e-09 1.2382261e-08 -343.88777 0 1816000 -343.88777 -343.88777 1.1813251e-09 1.6801117e-09 7.0999601e-10 1.1538678e-09 -343.88777 0 1816092 -343.88777 -343.88777 3.3988171e-10 -6.433207e-10 4.5405868e-10 1.2089072e-09 -343.88777 0 Loop time of 0.936551 on 1 procs for 1076 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.885035436 -343.887771623 -343.887771623 Force two-norm initial, final = 1.12847 1.92854e-12 Force max component initial, final = 0.81637 1.49604e-12 Final line search alpha, max atom move = 1 1.49604e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77725 | 0.77725 | 0.77725 | 0.0 | 82.99 Neigh | 0.027873 | 0.027873 | 0.027873 | 0.0 | 2.98 Comm | 0.031476 | 0.031476 | 0.031476 | 0.0 | 3.36 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.03 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.10 Other | | 0.09879 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816092 -343.8167 -343.8167 366.04131 19.526119 557.33818 521.25964 -343.8167 0 1816100 -343.81832 -343.81832 -12.688198 106.89411 -37.484889 -107.47381 -343.81832 0 1816200 -343.81885 -343.81885 -2.0466783 -6.3050741 1.4189899 -1.2539506 -343.81885 0 1816300 -343.81886 -343.81886 0.50983418 0.42527608 0.45998051 0.64424594 -343.81886 0 1816400 -343.81886 -343.81886 -0.16571871 -0.4561152 -0.37326889 0.33222798 -343.81886 0 1816500 -343.81886 -343.81886 -0.027596818 -0.056052193 -0.034964149 0.0082258866 -343.81886 0 1816600 -343.81886 -343.81886 -0.0041732635 -0.0061242805 -0.005456762 -0.00093874802 -343.81886 0 1816700 -343.81886 -343.81886 -0.00012720534 0.00013188767 -0.00010495565 -0.00040854804 -343.81886 0 1816800 -343.81886 -343.81886 3.5036177e-07 2.8916795e-05 -3.6470217e-06 -2.4218688e-05 -343.81886 0 1816900 -343.81886 -343.81886 -1.5392645e-08 6.789869e-09 -2.8776735e-08 -2.419107e-08 -343.81886 0 1817000 -343.81886 -343.81886 1.7100012e-09 2.841201e-09 -1.7095426e-10 2.4597569e-09 -343.81886 0 1817022 -343.81886 -343.81886 -4.961311e-10 -9.7074247e-11 5.1108107e-11 -1.4424272e-09 -343.81886 0 Loop time of 0.799308 on 1 procs for 930 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.816696074 -343.818863851 -343.818863851 Force two-norm initial, final = 0.958728 2.50437e-12 Force max component initial, final = 0.689838 1.78565e-12 Final line search alpha, max atom move = 1 1.78565e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6284 | 0.6284 | 0.6284 | 0.0 | 78.62 Neigh | 0.045603 | 0.045603 | 0.045603 | 0.0 | 5.71 Comm | 0.016645 | 0.016645 | 0.016645 | 0.0 | 2.08 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.03 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.11 Other | | 0.1075 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 1817022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817022 -343.76108 -343.76108 198.28211 -73.444177 329.12828 339.16222 -343.76108 0 1817100 -343.76206 -343.76206 -2.0654043 -3.7165876 -0.88556377 -1.5940615 -343.76206 0 1817200 -343.76208 -343.76208 -0.88651052 -1.5449636 -1.6509125 0.53634459 -343.76208 0 1817300 -343.76208 -343.76208 0.5235315 0.43420059 1.2423518 -0.10595785 -343.76208 0 1817400 -343.76208 -343.76208 -0.37132657 0.88175575 -1.7633537 -0.23238182 -343.76208 0 1817500 -343.76208 -343.76208 0.020137445 0.011792143 0.018210637 0.030409555 -343.76208 0 1817600 -343.76208 -343.76208 -0.0013824023 0.0055619028 -0.0046317406 -0.0050773689 -343.76208 0 1817700 -343.76208 -343.76208 0.00018831089 0.00084754829 -0.0014091502 0.0011265346 -343.76208 0 1817743 -343.76208 -343.76208 -1.8357515e-05 0.00028213146 0.00021426844 -0.00055147245 -343.76208 0 Loop time of 0.639661 on 1 procs for 721 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.761079629 -343.762083421 -343.762083421 Force two-norm initial, final = 0.600745 8.33924e-07 Force max component initial, final = 0.419935 6.82859e-07 Final line search alpha, max atom move = 1 6.82859e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48135 | 0.48135 | 0.48135 | 0.0 | 75.25 Neigh | 0.052558 | 0.052558 | 0.052558 | 0.0 | 8.22 Comm | 0.054197 | 0.054197 | 0.054197 | 0.0 | 8.47 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.10 Other | | 0.05077 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 102 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817743 -343.73186 -343.73186 67.404046 -85.207376 112.22898 175.19054 -343.73186 0 1817800 -343.73209 -343.73209 -2.8079252 -0.28472236 -5.252938 -2.8861151 -343.73209 0 1817900 -343.73211 -343.73211 0.30066857 0.75636235 1.7173978 -1.5717544 -343.73211 0 1818000 -343.73211 -343.73211 -0.071386273 -0.43983562 0.038906457 0.18677035 -343.73211 0 1818100 -343.73211 -343.73211 0.031974682 0.58896052 -0.39884901 -0.094187465 -343.73211 0 1818200 -343.73211 -343.73211 -0.016777479 -0.014277656 -0.018240318 -0.017814463 -343.73211 0 1818275 -343.73211 -343.73211 0.0085848268 -0.034396015 0.015120935 0.04502956 -343.73211 0 Loop time of 0.44391 on 1 procs for 532 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.731858226 -343.732109173 -343.732109173 Force two-norm initial, final = 0.28188 7.71067e-05 Force max component initial, final = 0.21696 5.57649e-05 Final line search alpha, max atom move = 1 5.57649e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34376 | 0.34376 | 0.34376 | 0.0 | 77.44 Neigh | 0.014088 | 0.014088 | 0.014088 | 0.0 | 3.17 Comm | 0.025244 | 0.025244 | 0.025244 | 0.0 | 5.69 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.11 Other | | 0.06023 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1818275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818275 -343.73839 -343.73839 16.588992 12.197173 -41.146511 78.716315 -343.73839 0 1818300 -343.73842 -343.73842 -0.040137996 -1.8870203 -1.9895648 3.7561711 -343.73842 0 1818400 -343.73842 -343.73842 -0.40669565 -0.50338987 -0.35695644 -0.35974063 -343.73842 0 1818500 -343.73842 -343.73842 0.16506719 0.22018473 0.13838597 0.13663087 -343.73842 0 1818600 -343.73842 -343.73842 0.016240303 -0.044285842 0.073316114 0.019690636 -343.73842 0 1818700 -343.73842 -343.73842 0.010350469 0.014368307 0.0045844753 0.012098625 -343.73842 0 1818701 -343.73842 -343.73842 -0.00093863501 -0.0027892813 0.0028565856 -0.0028832092 -343.73842 0 Loop time of 0.2361 on 1 procs for 426 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.738393846 -343.738422809 -343.738422809 Force two-norm initial, final = 0.111759 1.14973e-05 Force max component initial, final = 0.0974925 3.57079e-06 Final line search alpha, max atom move = 1 3.57079e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17115 | 0.17115 | 0.17115 | 0.0 | 72.49 Neigh | 0.020285 | 0.020285 | 0.020285 | 0.0 | 8.59 Comm | 0.006669 | 0.006669 | 0.006669 | 0.0 | 2.82 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.04 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.15 Other | | 0.03754 | | | 15.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1818701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818701 -343.77743 -343.77743 -61.778811 66.366248 -215.23476 -36.467921 -343.77743 0 1818800 -343.77772 -343.77772 10.093271 8.927498 17.355445 3.9968688 -343.77772 0 1818900 -343.77773 -343.77773 -0.0010283862 0.012886352 0.075537967 -0.091509477 -343.77773 0 1819000 -343.77773 -343.77773 -0.29357227 -0.36808279 -0.060980302 -0.45165371 -343.77773 0 1819100 -343.77773 -343.77773 0.43148943 0.47471673 0.3318961 0.48785545 -343.77773 0 1819200 -343.77773 -343.77773 -0.0097366003 -0.024963415 -1.4326363e-05 -0.00423206 -343.77773 0 1819300 -343.77773 -343.77773 -0.0098070717 -0.010947852 -0.0061719702 -0.012301393 -343.77773 0 1819368 -343.77773 -343.77773 -0.01367524 -0.019048909 -0.0090235162 -0.012953295 -343.77773 0 Loop time of 0.527919 on 1 procs for 667 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.777427507 -343.777726533 -343.777726533 Force two-norm initial, final = 0.288736 3.11146e-05 Force max component initial, final = 0.266578 2.35883e-05 Final line search alpha, max atom move = 1 2.35883e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43115 | 0.43115 | 0.43115 | 0.0 | 81.67 Neigh | 0.0081375 | 0.0081375 | 0.0081375 | 0.0 | 1.54 Comm | 0.024585 | 0.024585 | 0.024585 | 0.0 | 4.66 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.11 Other | | 0.06332 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1819368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819368 -343.83557 -343.83557 -247.01514 -36.295124 -471.7753 -232.975 -343.83557 0 1819400 -343.8366 -343.8366 -10.194482 -19.404996 0.77356323 -11.952013 -343.8366 0 1819500 -343.83663 -343.83663 -0.81918759 -3.9716339 2.4756392 -0.96156814 -343.83663 0 1819600 -343.83663 -343.83663 0.58620205 0.48992393 0.49126693 0.7774153 -343.83663 0 1819700 -343.83663 -343.83663 0.14783406 0.20315967 0.26443213 -0.024089616 -343.83663 0 1819800 -343.83663 -343.83663 0.11671491 -0.28761627 0.34742312 0.29033789 -343.83663 0 1819900 -343.83663 -343.83663 0.016435761 0.11741863 0.036109114 -0.10422046 -343.83663 0 1820000 -343.83663 -343.83663 -0.0011310939 0.0025758843 0.072896519 -0.078865685 -343.83663 0 1820100 -343.83663 -343.83663 -0.0013121705 -0.03525063 0.028165428 0.0031486897 -343.83663 0 1820200 -343.83663 -343.83663 0.0026435064 0.0028956685 0.002280191 0.0027546596 -343.83663 0 1820271 -343.83663 -343.83663 -2.5792386e-06 -7.0560874e-06 3.7250365e-06 -4.4066649e-06 -343.83663 0 Loop time of 0.520857 on 1 procs for 903 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.835566486 -343.836629633 -343.836629633 Force two-norm initial, final = 0.66354 1.49665e-08 Force max component initial, final = 0.584274 8.73546e-09 Final line search alpha, max atom move = 1 8.73546e-09 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43189 | 0.43189 | 0.43189 | 0.0 | 82.92 Neigh | 0.010475 | 0.010475 | 0.010475 | 0.0 | 2.01 Comm | 0.014356 | 0.014356 | 0.014356 | 0.0 | 2.76 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.04 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.15 Other | | 0.06318 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1820271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820271 -343.89903 -343.89903 -350.04885 -96.691798 -612.13843 -341.31632 -343.89903 0 1820300 -343.90064 -343.90064 6.1219325 -13.131913 -17.493023 48.990734 -343.90064 0 1820400 -343.9007 -343.9007 -1.3687165 -2.5437309 0.68180507 -2.2442238 -343.9007 0 1820500 -343.9007 -343.9007 -0.29641769 -0.93171554 0.067373935 -0.024911458 -343.9007 0 1820600 -343.9007 -343.9007 -0.060730073 -0.04239403 -0.09811099 -0.041685197 -343.9007 0 1820700 -343.9007 -343.9007 -0.19202135 -0.011944219 -0.18862995 -0.37548986 -343.9007 0 1820800 -343.9007 -343.9007 -0.15115364 -0.045541978 -0.26369946 -0.1442195 -343.9007 0 1820900 -343.9007 -343.9007 -0.081475253 -0.13260854 -0.035581873 -0.07623535 -343.9007 0 1821000 -343.9007 -343.9007 0.030767817 0.026096185 0.031640084 0.034567182 -343.9007 0 1821100 -343.9007 -343.9007 -4.937905e-05 -3.5330817e-05 -4.4797985e-05 -6.8008349e-05 -343.9007 0 1821200 -343.9007 -343.9007 5.1293626e-06 4.8657376e-06 5.2954666e-06 5.2268837e-06 -343.9007 0 1821300 -343.9007 -343.9007 3.3606895e-09 4.5505448e-09 4.806871e-09 7.2465263e-10 -343.9007 0 1821336 -343.9007 -343.9007 2.7883863e-09 4.0838413e-09 2.4712613e-09 1.8100563e-09 -343.9007 0 Loop time of 0.665337 on 1 procs for 1065 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.899029858 -343.900701012 -343.900701012 Force two-norm initial, final = 0.888488 7.36647e-12 Force max component initial, final = 0.757929 5.05418e-12 Final line search alpha, max atom move = 1 5.05418e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49596 | 0.49596 | 0.49596 | 0.0 | 74.54 Neigh | 0.031475 | 0.031475 | 0.031475 | 0.0 | 4.73 Comm | 0.034969 | 0.034969 | 0.034969 | 0.0 | 5.26 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.04 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.15 Other | | 0.1017 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1821336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821336 -343.95823 -343.95823 -332.97919 -59.415889 -601.72802 -337.79366 -343.95823 0 1821400 -343.95983 -343.95983 18.87441 26.31767 25.858006 4.4475541 -343.95983 0 1821500 -343.95984 -343.95984 1.1646576 -2.5032137 0.20253103 5.7946556 -343.95984 0 1821600 -343.95984 -343.95984 0.016093017 0.068867014 0.010518333 -0.031106297 -343.95984 0 1821700 -343.95984 -343.95984 0.016557278 0.032674008 0.024233168 -0.0072353424 -343.95984 0 1821791 -343.95984 -343.95984 -3.3260557e-05 -3.3256178e-05 -3.2414887e-05 -3.4110605e-05 -343.95984 0 Loop time of 0.386372 on 1 procs for 455 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.95823002 -343.959836236 -343.959836236 Force two-norm initial, final = 0.869606 7.93326e-08 Force max component initial, final = 0.744809 4.221e-08 Final line search alpha, max atom move = 1 4.221e-08 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27375 | 0.27375 | 0.27375 | 0.0 | 70.85 Neigh | 0.049667 | 0.049667 | 0.049667 | 0.0 | 12.85 Comm | 0.0085285 | 0.0085285 | 0.0085285 | 0.0 | 2.21 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.11 Other | | 0.05393 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1821791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821791 -344.00719 -344.00719 -253.54486 22.814445 -513.25994 -270.1891 -344.00719 0 1821800 -344.00817 -344.00817 -23.293521 -39.188025 -19.374252 -11.318287 -344.00817 0 1821900 -344.00829 -344.00829 -0.23308817 0.98726512 0.9991916 -2.6857212 -344.00829 0 1822000 -344.0083 -344.0083 -0.40538889 0.18288416 -1.2004267 -0.19862414 -344.0083 0 1822100 -344.0083 -344.0083 0.067756094 0.18622519 -0.038377074 0.055420171 -344.0083 0 1822200 -344.0083 -344.0083 -5.4426204e-05 -0.00019132152 -6.2475926e-06 3.4290505e-05 -344.0083 0 1822300 -344.0083 -344.0083 2.5580114e-07 3.4662396e-07 -2.7063421e-06 3.1271216e-06 -344.0083 0 1822321 -344.0083 -344.0083 -6.8881441e-07 -4.1880011e-06 -3.8703018e-06 5.9918596e-06 -344.0083 0 Loop time of 0.230373 on 1 procs for 530 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 = -344.007185398 -344.008296851 -344.008296851 Force two-norm initial, final = 0.728065 1.02495e-08 Force max component initial, final = 0.635121 7.41298e-09 Final line search alpha, max atom move = 1 7.41298e-09 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1831 | 0.1831 | 0.1831 | 0.0 | 79.48 Neigh | 0.011266 | 0.011266 | 0.011266 | 0.0 | 4.89 Comm | 0.0088294 | 0.0088294 | 0.0088294 | 0.0 | 3.83 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.05 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.23 Other | | 0.02653 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1822321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822321 -344.04159 -344.04159 -163.27048 94.189513 -408.26677 -175.73419 -344.04159 0 1822400 -344.04217 -344.04217 -2.9484067 -5.8113327 -0.29542264 -2.7384647 -344.04217 0 1822500 -344.04218 -344.04218 -0.18493568 -0.30220283 0.037487069 -0.29009127 -344.04218 0 1822600 -344.04218 -344.04218 -0.03842102 0.00045634851 -0.024136415 -0.091582994 -344.04218 0 1822700 -344.04218 -344.04218 -0.032231373 0.14231871 -0.14393451 -0.095078323 -344.04218 0 1822800 -344.04218 -344.04218 8.3758098e-05 -0.0014523384 0.00015521112 0.0015484016 -344.04218 0 1822900 -344.04218 -344.04218 1.2436091e-06 -3.2962573e-06 1.5199816e-05 -8.1727309e-06 -344.04218 0 1823000 -344.04218 -344.04218 -1.9817361e-08 -4.468067e-08 7.7068611e-09 -2.2478274e-08 -344.04218 0 1823077 -344.04218 -344.04218 -2.842393e-10 -7.0411982e-10 -1.0001117e-09 8.5151359e-10 -344.04218 0 Loop time of 0.313156 on 1 procs for 756 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 = -344.041590929 -344.042178168 -344.042178168 Force two-norm initial, final = 0.56804 2.18846e-12 Force max component initial, final = 0.505088 1.23759e-12 Final line search alpha, max atom move = 1 1.23759e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2556 | 0.2556 | 0.2556 | 0.0 | 81.62 Neigh | 0.0064802 | 0.0064802 | 0.0064802 | 0.0 | 2.07 Comm | 0.011834 | 0.011834 | 0.011834 | 0.0 | 3.78 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.04 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.19 Other | | 0.03852 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1823077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823077 -344.05893 -344.05893 -72.438302 157.79434 -298.21628 -76.892968 -344.05893 0 1823100 -344.05913 -344.05913 -0.57544254 2.7499669 -0.56567254 -3.910622 -344.05913 0 1823200 -344.05914 -344.05914 -0.46801921 3.5937488 -3.420071 -1.5777354 -344.05914 0 1823300 -344.05914 -344.05914 -0.20238311 -0.52743522 0.05089163 -0.13060576 -344.05914 0 1823400 -344.05914 -344.05914 -0.2005505 -0.048908214 -0.25597627 -0.29676703 -344.05914 0 1823500 -344.05914 -344.05914 -0.035866531 -0.062728285 -0.048662598 0.0037912904 -344.05914 0 1823600 -344.05914 -344.05914 -0.016380052 0.032004629 0.010340967 -0.091485753 -344.05914 0 1823700 -344.05914 -344.05914 0.079407738 0.062543094 0.065643526 0.11003659 -344.05914 0 1823800 -344.05914 -344.05914 0.00071410746 -0.0022475584 0.0022984759 0.002091405 -344.05914 0 1823900 -344.05914 -344.05914 0.002378055 0.00279329 0.0026176714 0.0017232038 -344.05914 0 1824000 -344.05914 -344.05914 0.00018788575 0.00015749284 0.00022203752 0.00018412689 -344.05914 0 1824100 -344.05914 -344.05914 8.2535024e-07 4.9643757e-07 2.0445389e-06 -6.4925789e-08 -344.05914 0 1824200 -344.05914 -344.05914 -4.2138218e-07 -2.7813444e-07 -3.4379599e-07 -6.4221611e-07 -344.05914 0 1824219 -344.05914 -344.05914 -6.0174781e-09 6.9772478e-09 -1.1927688e-08 -1.3101994e-08 -344.05914 0 Loop time of 0.647934 on 1 procs for 1142 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.058926273 -344.059135507 -344.059135507 Force two-norm initial, final = 0.430021 2.37459e-11 Force max component initial, final = 0.368884 1.62058e-11 Final line search alpha, max atom move = 1 1.62058e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54058 | 0.54058 | 0.54058 | 0.0 | 83.43 Neigh | 0.0060585 | 0.0060585 | 0.0060585 | 0.0 | 0.94 Comm | 0.018169 | 0.018169 | 0.018169 | 0.0 | 2.80 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.04 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.15 Other | | 0.08191 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1824219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824219 -344.05741 -344.05741 37.281197 279.89539 -218.25298 50.201188 -344.05741 0 1824300 -344.0576 -344.0576 1.5066373 2.3888767 1.411032 0.72000316 -344.0576 0 1824400 -344.0576 -344.0576 -0.52891032 -0.36524539 2.8801878 -4.1016734 -344.0576 0 1824500 -344.0576 -344.0576 0.034422718 0.076433346 -0.056017927 0.082852736 -344.0576 0 1824600 -344.0576 -344.0576 0.0072205502 0.019104926 0.0023122787 0.00024444646 -344.0576 0 1824700 -344.0576 -344.0576 0.00033606912 0.00029324186 0.00018452718 0.00053043833 -344.0576 0 1824800 -344.0576 -344.0576 8.9277305e-07 7.5273809e-07 1.2469122e-06 6.7866883e-07 -344.0576 0 1824900 -344.0576 -344.0576 1.8494953e-08 3.4339556e-08 -9.2614485e-09 3.040675e-08 -344.0576 0 1824985 -344.0576 -344.0576 -8.4933044e-10 -2.4490555e-09 6.9772296e-10 -7.9665877e-10 -344.0576 0 Loop time of 0.306882 on 1 procs for 766 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 = -344.057409296 -344.057604005 -344.057604005 Force two-norm initial, final = 0.445043 4.12477e-12 Force max component initial, final = 0.346198 3.02827e-12 Final line search alpha, max atom move = 1 3.02827e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25161 | 0.25161 | 0.25161 | 0.0 | 81.99 Neigh | 0.00528 | 0.00528 | 0.00528 | 0.0 | 1.72 Comm | 0.011472 | 0.011472 | 0.011472 | 0.0 | 3.74 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.04 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.20 Other | | 0.0378 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 1824985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824985 -344.0315 -344.0315 222.98754 531.479 -175.84937 313.333 -344.0315 0 1825000 -344.03289 -344.03289 -30.200304 -60.668952 -82.428681 52.49672 -344.03289 0 1825100 -344.033 -344.033 0.92562294 0.67350976 1.6952299 0.40812915 -344.033 0 1825200 -344.033 -344.033 1.3998688 -1.9884887 3.4131711 2.7749242 -344.033 0 1825300 -344.03301 -344.03301 -0.59768735 -0.41143343 -1.3099114 -0.071717205 -344.03301 0 1825400 -344.03301 -344.03301 0.023660067 -0.0017645519 -0.016979154 0.089723908 -344.03301 0 1825500 -344.03301 -344.03301 -0.00010234135 -0.0002820221 0.00082722904 -0.00085223098 -344.03301 0 1825577 -344.03301 -344.03301 3.8832555e-05 5.5255739e-05 2.7306818e-05 3.3935108e-05 -344.03301 0 Loop time of 0.495113 on 1 procs for 592 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.031504975 -344.033006354 -344.033006354 Force two-norm initial, final = 0.807059 8.73345e-08 Force max component initial, final = 0.65739 6.83244e-08 Final line search alpha, max atom move = 1 6.83244e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39088 | 0.39088 | 0.39088 | 0.0 | 78.95 Neigh | 0.018449 | 0.018449 | 0.018449 | 0.0 | 3.73 Comm | 0.030541 | 0.030541 | 0.030541 | 0.0 | 6.17 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.10 Other | | 0.05465 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1825577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825577 -343.97517 -343.97517 459.65806 839.64144 -139.18804 678.52077 -343.97517 0 1825600 -343.97949 -343.97949 63.567469 -63.988189 176.40644 78.28416 -343.97949 0 1825700 -343.9797 -343.9797 -3.0153492 -2.2340492 -4.2511229 -2.5608756 -343.9797 0 1825800 -343.97971 -343.97971 -0.67744577 -0.50190638 -0.058982389 -1.4714485 -343.97971 0 1825900 -343.97972 -343.97972 -0.48822598 -0.67896811 -0.36060225 -0.42510759 -343.97972 0 1825998 -343.97972 -343.97972 -0.0014884696 0.0044592037 0.0025904239 -0.011515036 -343.97972 0 Loop time of 0.340428 on 1 procs for 421 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.97516885 -343.979717374 -343.979717374 Force two-norm initial, final = 1.37339 2.23732e-05 Force max component initial, final = 1.03871 1.42479e-05 Final line search alpha, max atom move = 1 1.42479e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22632 | 0.22632 | 0.22632 | 0.0 | 66.48 Neigh | 0.047813 | 0.047813 | 0.047813 | 0.0 | 14.04 Comm | 0.0091028 | 0.0091028 | 0.0091028 | 0.0 | 2.67 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.11 Other | | 0.05671 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1825998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825998 -343.88834 -343.88834 656.50613 1067.9035 -93.750245 995.36513 -343.88834 0 1826000 -343.8893 -343.8893 -181.60025 -124.02086 -134.44568 -286.33423 -343.8893 0 1826100 -343.89681 -343.89681 -38.828969 -26.543358 -73.865443 -16.078107 -343.89681 0 1826200 -343.89688 -343.89688 -3.1949337 0.62314956 -5.8476454 -4.3603052 -343.89688 0 1826300 -343.89689 -343.89689 -0.37704051 -0.76874068 0.21175838 -0.57413922 -343.89689 0 1826400 -343.89689 -343.89689 0.25416106 0.24921536 0.28233469 0.23093312 -343.89689 0 1826500 -343.89689 -343.89689 0.0049235359 0.01450231 0.021945484 -0.021677187 -343.89689 0 1826600 -343.89689 -343.89689 -0.030684412 -0.07060944 0.0040326542 -0.025476449 -343.89689 0 1826700 -343.89689 -343.89689 -0.018810551 -0.0022876187 -0.0204211 -0.033722935 -343.89689 0 1826800 -343.89689 -343.89689 -0.0011883071 -0.0011550403 -0.0010756362 -0.0013342448 -343.89689 0 1826900 -343.89689 -343.89689 9.5676238e-08 1.9214512e-07 2.3352128e-07 -1.3863769e-07 -343.89689 0 1826960 -343.89689 -343.89689 1.6125492e-09 2.1126114e-08 -1.1532955e-08 -4.755511e-09 -343.89689 0 Loop time of 0.546787 on 1 procs for 962 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.888340144 -343.896889084 -343.896889084 Force two-norm initial, final = 1.84973 3.7311e-11 Force max component initial, final = 1.32151 2.6136e-11 Final line search alpha, max atom move = 1 2.6136e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40322 | 0.40322 | 0.40322 | 0.0 | 73.74 Neigh | 0.042445 | 0.042445 | 0.042445 | 0.0 | 7.76 Comm | 0.019674 | 0.019674 | 0.019674 | 0.0 | 3.60 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.03 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.17 Other | | 0.08034 | | | 14.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2508 ave 2508 max 2508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826960 -343.77939 -343.77939 704.04814 1026.5834 -72.218998 1157.7801 -343.77939 0 1827000 -343.79006 -343.79006 -17.104994 -25.887977 -25.568622 0.14161589 -343.79006 0 1827100 -343.79041 -343.79041 -4.6406333 -13.687633 -0.21144571 -0.022820903 -343.79041 0 1827200 -343.79042 -343.79042 0.08414562 2.2180712 -0.99372811 -0.97190623 -343.79042 0 1827300 -343.79042 -343.79042 -2.0730565 -0.4822974 -2.813248 -2.923624 -343.79042 0 1827400 -343.79042 -343.79042 0.010940692 0.054752604 -0.0048059084 -0.017124619 -343.79042 0 1827500 -343.79042 -343.79042 0.042845032 0.043477265 0.02790393 0.057153901 -343.79042 0 1827600 -343.79042 -343.79042 0.0075344482 -0.010732474 0.01477852 0.018557299 -343.79042 0 1827629 -343.79042 -343.79042 -0.0098401915 -0.0046333205 -0.0070369734 -0.017850281 -343.79042 0 Loop time of 0.511852 on 1 procs for 669 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.77939189 -343.790417558 -343.790417558 Force two-norm initial, final = 1.9654 2.93193e-05 Force max component initial, final = 1.43337 2.21052e-05 Final line search alpha, max atom move = 1 2.21052e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38754 | 0.38754 | 0.38754 | 0.0 | 75.71 Neigh | 0.045504 | 0.045504 | 0.045504 | 0.0 | 8.89 Comm | 0.023251 | 0.023251 | 0.023251 | 0.0 | 4.54 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.12 Other | | 0.05482 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1827629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827629 -343.65842 -343.65842 408.94503 335.91414 -97.940618 988.86156 -343.65842 0 1827700 -343.6666 -343.6666 3.9445655 -4.4983958 9.988575 6.3435173 -343.6666 0 1827800 -343.66676 -343.66676 -3.8036158 -7.7626402 8.1366299 -11.784837 -343.66676 0 1827900 -343.66676 -343.66676 -1.2217081 -0.38895535 -1.1619968 -2.1141722 -343.66676 0 1828000 -343.66676 -343.66676 0.043485275 0.05181944 0.046891014 0.03174537 -343.66676 0 1828100 -343.66676 -343.66676 0.00054830348 -0.00390889 0.0031020735 0.0024517269 -343.66676 0 1828200 -343.66676 -343.66676 -0.00015186728 -5.9982436e-05 -0.00021146217 -0.00018415722 -343.66676 0 1828300 -343.66676 -343.66676 1.8887579e-06 1.6049524e-06 2.1155187e-06 1.9458025e-06 -343.66676 0 1828363 -343.66676 -343.66676 2.2920934e-07 1.8626601e-07 5.0800696e-11 5.013112e-07 -343.66676 0 Loop time of 0.443739 on 1 procs for 734 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.658424852 -343.666761169 -343.666761169 Force two-norm initial, final = 1.35165 6.64643e-10 Force max component initial, final = 1.22489 6.20942e-10 Final line search alpha, max atom move = 1 6.20942e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34476 | 0.34476 | 0.34476 | 0.0 | 77.69 Neigh | 0.027138 | 0.027138 | 0.027138 | 0.0 | 6.12 Comm | 0.024461 | 0.024461 | 0.024461 | 0.0 | 5.51 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.04 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.19 Other | | 0.04637 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 85 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828363 -343.52488 -343.52488 -57.59146 -669.75031 -151.38146 648.35739 -343.52488 0 1828400 -343.52864 -343.52864 2.3900501 14.651536 -11.996047 4.5146613 -343.52864 0 1828500 -343.52882 -343.52882 2.397876 3.4345778 1.6989032 2.0601471 -343.52882 0 1828600 -343.52884 -343.52884 -0.2512069 1.0337286 -1.7273462 -0.060003042 -343.52884 0 1828700 -343.52884 -343.52884 0.44575797 1.1877584 -0.24539158 0.39490706 -343.52884 0 1828800 -343.52884 -343.52884 0.19055872 0.33305026 0.0045242771 0.23410162 -343.52884 0 1828900 -343.52884 -343.52884 0.053595032 0.12827112 -0.063966147 0.096480125 -343.52884 0 1829000 -343.52884 -343.52884 0.018782602 -0.019397598 0.010391766 0.065353639 -343.52884 0 1829100 -343.52884 -343.52884 0.00023741791 -0.0044840675 0.0020413421 0.0031549791 -343.52884 0 1829200 -343.52884 -343.52884 0.00025378613 0.00025394588 0.00019447932 0.00031293318 -343.52884 0 1829300 -343.52884 -343.52884 4.8592315e-07 5.4170966e-06 -7.229519e-06 3.2701918e-06 -343.52884 0 1829382 -343.52884 -343.52884 -1.1616687e-06 -4.1676871e-07 -1.7795215e-06 -1.2887159e-06 -343.52884 0 Loop time of 0.605149 on 1 procs for 1019 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.524879514 -343.528837991 -343.528837991 Force two-norm initial, final = 1.19528 2.88571e-09 Force max component initial, final = 0.829877 2.20451e-09 Final line search alpha, max atom move = 1 2.20451e-09 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47015 | 0.47015 | 0.47015 | 0.0 | 77.69 Neigh | 0.028304 | 0.028304 | 0.028304 | 0.0 | 4.68 Comm | 0.020345 | 0.020345 | 0.020345 | 0.0 | 3.36 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.03 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.17 Other | | 0.0851 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 1829382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829382 -343.38013 -343.38013 -227.21726 -1080.9826 -164.10109 563.43186 -343.38013 0 1829400 -343.383 -343.383 -49.767834 -38.945854 -130.64892 20.291272 -343.383 0 1829500 -343.38327 -343.38327 1.4845866 2.1383354 -0.34912879 2.6645531 -343.38327 0 1829600 -343.38329 -343.38329 0.54907451 0.74182653 0.57187306 0.33352393 -343.38329 0 1829700 -343.38329 -343.38329 -0.043893182 -0.046593831 -0.026925007 -0.058160708 -343.38329 0 1829800 -343.38329 -343.38329 0.0072961563 0.0056475391 0.0088082821 0.0074326475 -343.38329 0 1829900 -343.38329 -343.38329 -4.9611154e-05 -4.8424162e-05 0.00059997271 -0.00070038201 -343.38329 0 1829944 -343.38329 -343.38329 0.00048135132 0.00031117662 0.00066758438 0.00046529295 -343.38329 0 Loop time of 0.307147 on 1 procs for 562 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.380131338 -343.383289085 -343.383289085 Force two-norm initial, final = 1.53704 1.08051e-06 Force max component initial, final = 1.33932 8.26733e-07 Final line search alpha, max atom move = 1 8.26733e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23115 | 0.23115 | 0.23115 | 0.0 | 75.26 Neigh | 0.029714 | 0.029714 | 0.029714 | 0.0 | 9.67 Comm | 0.01243 | 0.01243 | 0.01243 | 0.0 | 4.05 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.04 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.17 Other | | 0.0332 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 1829944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829944 -343.23719 -343.23719 -85.528555 -862.58343 -125.48009 731.47786 -343.23719 0 1830000 -343.24136 -343.24136 -11.018637 -10.705441 -3.2882296 -19.062239 -343.24136 0 1830100 -343.24149 -343.24149 -1.2664973 2.0072537 -1.5376204 -4.2691252 -343.24149 0 1830200 -343.2415 -343.2415 -0.34999138 -1.1913534 2.8582506 -2.7168713 -343.2415 0 1830300 -343.2415 -343.2415 0.11779546 0.25807011 0.1202766 -0.024960347 -343.2415 0 1830400 -343.2415 -343.2415 0.0013531759 -0.0031293954 0.010646373 -0.0034574494 -343.2415 0 1830500 -343.2415 -343.2415 0.0073134986 0.0057888296 0.0088073936 0.0073442727 -343.2415 0 1830600 -343.2415 -343.2415 6.9946521e-05 6.2719827e-05 1.0972316e-05 0.00013614742 -343.2415 0 1830697 -343.2415 -343.2415 -2.2075882e-06 -2.913028e-06 -3.8711151e-06 1.6137845e-07 -343.2415 0 Loop time of 0.45838 on 1 procs for 753 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.237191892 -343.241497052 -343.241497052 Force two-norm initial, final = 1.43155 1.04406e-08 Force max component initial, final = 1.06849 4.7939e-09 Final line search alpha, max atom move = 1 4.7939e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34235 | 0.34235 | 0.34235 | 0.0 | 74.69 Neigh | 0.037337 | 0.037337 | 0.037337 | 0.0 | 8.15 Comm | 0.015993 | 0.015993 | 0.015993 | 0.0 | 3.49 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.03 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.16 Other | | 0.06183 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8531 ave 8531 max 8531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8531 Ave neighs/atom = 73.5431 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830697 -343.1082 -343.1082 69.930887 -582.99367 -73.876212 866.66254 -343.1082 0 1830700 -343.10916 -343.10916 -178.09666 -15.096896 -597.54257 78.34947 -343.10916 0 1830800 -343.11352 -343.11352 7.5161149 13.336369 2.3024842 6.9094918 -343.11352 0 1830900 -343.11362 -343.11362 -0.1841514 -0.36167468 -0.37341098 0.18263145 -343.11362 0 1831000 -343.11362 -343.11362 -0.055182989 1.0055817 -0.30538185 -0.86574882 -343.11362 0 1831100 -343.11362 -343.11362 -0.087685657 -0.14562379 -0.095296898 -0.022136286 -343.11362 0 1831200 -343.11362 -343.11362 -0.003889244 -0.0093586331 -0.0063550355 0.0040459366 -343.11362 0 1831283 -343.11362 -343.11362 0.0049050928 0.007870316 0.0061811639 0.00066379862 -343.11362 0 Loop time of 0.433485 on 1 procs for 586 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.108197829 -343.113622287 -343.113622287 Force two-norm initial, final = 1.32867 1.72018e-05 Force max component initial, final = 1.07348 9.7548e-06 Final line search alpha, max atom move = 1 9.7548e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33129 | 0.33129 | 0.33129 | 0.0 | 76.43 Neigh | 0.053784 | 0.053784 | 0.053784 | 0.0 | 12.41 Comm | 0.012873 | 0.012873 | 0.012873 | 0.0 | 2.97 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.13 Other | | 0.03486 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8539 ave 8539 max 8539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8539 Ave neighs/atom = 73.6121 Neighbor list builds = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831283 -343.00204 -343.00204 171.93109 -365.63891 -26.481968 907.91414 -343.00204 0 1831300 -343.00702 -343.00702 39.989188 11.770693 1.4376181 106.75925 -343.00702 0 1831400 -343.00767 -343.00767 -36.701739 -17.708924 -53.130455 -39.265839 -343.00767 0 1831500 -343.00772 -343.00772 0.26199686 0.57900454 0.6387496 -0.43176354 -343.00772 0 1831600 -343.00772 -343.00772 -0.62372475 -0.30010184 -0.61391845 -0.95715397 -343.00772 0 1831700 -343.00772 -343.00772 0.025216616 0.095898852 0.054107911 -0.074356914 -343.00772 0 1831800 -343.00772 -343.00772 -0.0051166263 0.019484008 -0.028265771 -0.0065681159 -343.00772 0 1831878 -343.00772 -343.00772 -0.0024037574 0.016532975 0.011207597 -0.034951844 -343.00772 0 Loop time of 0.615595 on 1 procs for 595 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.002042175 -343.007721744 -343.007721744 Force two-norm initial, final = 1.24887 6.76144e-05 Force max component initial, final = 1.1247 4.32874e-05 Final line search alpha, max atom move = 1 4.32874e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47666 | 0.47666 | 0.47666 | 0.0 | 77.43 Neigh | 0.055111 | 0.055111 | 0.055111 | 0.0 | 8.95 Comm | 0.011609 | 0.011609 | 0.011609 | 0.0 | 1.89 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.08 Other | | 0.07159 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8539 ave 8539 max 8539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8539 Ave neighs/atom = 73.6121 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 : 1831878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831878 -342.92137 -342.92137 200.52177 -235.32343 1.8141905 835.07454 -342.92137 0 1831900 -342.92558 -342.92558 -105.92838 -132.9008 74.991242 -259.8756 -342.92558 0 1832000 -342.92606 -342.92606 1.3825174 11.750209 -0.78043311 -6.8222239 -342.92606 0 1832100 -342.92608 -342.92608 -4.364459 -6.2855136 -0.47709184 -6.3307715 -342.92608 0 1832200 -342.92608 -342.92608 -0.84076472 0.11774172 0.17433435 -2.8143702 -342.92608 0 1832300 -342.92608 -342.92608 0.25961546 0.27728068 0.29541542 0.20615028 -342.92608 0 1832400 -342.92608 -342.92608 0.13359527 0.10817974 0.2084809 0.084125155 -342.92608 0 1832500 -342.92608 -342.92608 0.024459558 -0.027869473 0.034141588 0.067106558 -342.92608 0 1832600 -342.92608 -342.92608 -0.050506127 -0.073301782 -0.029234917 -0.048981683 -342.92608 0 1832681 -342.92608 -342.92608 -0.00027568034 -0.00057803586 -0.00048662011 0.00023761496 -342.92608 0 Loop time of 0.594234 on 1 procs for 803 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.921365402 -342.926082332 -342.926082332 Force two-norm initial, final = 1.10882 1.3804e-06 Force max component initial, final = 1.0347 7.16552e-07 Final line search alpha, max atom move = 1 7.16552e-07 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44162 | 0.44162 | 0.44162 | 0.0 | 74.32 Neigh | 0.082348 | 0.082348 | 0.082348 | 0.0 | 13.86 Comm | 0.014522 | 0.014522 | 0.014522 | 0.0 | 2.44 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.11 Other | | 0.05496 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 145 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 : 1832681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832681 -342.86311 -342.86311 190.13708 -141.26739 12.147111 699.53152 -342.86311 0 1832700 -342.86595 -342.86595 -13.949241 -14.350095 -19.508401 -7.9892268 -342.86595 0 1832800 -342.86629 -342.86629 -2.6228328 -3.6446891 -3.0970437 -1.1267655 -342.86629 0 1832900 -342.86634 -342.86634 9.3102666 18.934096 0.47408373 8.5226198 -342.86634 0 1833000 -342.86634 -342.86634 -0.10010251 0.053054097 -0.29011493 -0.063246684 -342.86634 0 1833100 -342.86634 -342.86634 0.055868511 0.14998579 -0.068654046 0.08627379 -342.86634 0 1833200 -342.86634 -342.86634 0.0030793292 0.0024097709 0.0030942161 0.0037340006 -342.86634 0 1833300 -342.86634 -342.86634 0.0031327962 0.0011436948 -0.0010317894 0.0092864833 -342.86634 0 1833400 -342.86634 -342.86634 -0.00032357116 -0.00015100482 -0.00051339262 -0.00030631604 -342.86634 0 1833500 -342.86634 -342.86634 1.2337505e-06 1.3583004e-06 1.3712253e-06 9.7172592e-07 -342.86634 0 1833513 -342.86634 -342.86634 -1.8517597e-07 -1.7953877e-07 -1.6046414e-07 -2.1552501e-07 -342.86634 0 Loop time of 0.71758 on 1 procs for 832 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.86310897 -342.866337125 -342.866337125 Force two-norm initial, final = 0.912865 5.89644e-10 Force max component initial, final = 0.866971 2.6709e-10 Final line search alpha, max atom move = 1 2.6709e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53645 | 0.53645 | 0.53645 | 0.0 | 74.76 Neigh | 0.050333 | 0.050333 | 0.050333 | 0.0 | 7.01 Comm | 0.02776 | 0.02776 | 0.02776 | 0.0 | 3.87 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.03 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.10 Other | | 0.1021 | | | 14.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 134 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833513 -342.82283 -342.82283 174.72405 -60.055232 20.449015 563.77838 -342.82283 0 1833600 -342.82485 -342.82485 0.021345812 2.9631517 -3.6128747 0.71376048 -342.82485 0 1833700 -342.82489 -342.82489 5.7118813 6.5427751 0.29662066 10.296248 -342.82489 0 1833800 -342.82489 -342.82489 0.43304815 0.15153903 0.36658401 0.78102141 -342.82489 0 1833900 -342.82489 -342.82489 -0.00040899577 0.017254647 -0.0066588455 -0.011822788 -342.82489 0 1834000 -342.82489 -342.82489 -0.003022409 -0.019240751 -0.00062700283 0.010800526 -342.82489 0 1834100 -342.82489 -342.82489 -3.8331522e-05 1.7368319e-05 -2.3692519e-05 -0.00010867037 -342.82489 0 1834200 -342.82489 -342.82489 -7.9667355e-05 -0.00038971203 -0.00025634447 0.00040705444 -342.82489 0 1834300 -342.82489 -342.82489 8.2951389e-08 1.735664e-07 1.7600643e-07 -1.0071866e-07 -342.82489 0 1834400 -342.82489 -342.82489 -8.6237087e-09 -5.7449975e-09 -7.9445116e-09 -1.2181617e-08 -342.82489 0 1834436 -342.82489 -342.82489 -8.1282526e-11 -1.3221068e-09 -7.5856251e-10 1.8368217e-09 -342.82489 0 Loop time of 0.970262 on 1 procs for 923 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.822830258 -342.824893062 -342.824893062 Force two-norm initial, final = 0.726084 3.35405e-12 Force max component initial, final = 0.698879 2.2769e-12 Final line search alpha, max atom move = 1 2.2769e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75929 | 0.75929 | 0.75929 | 0.0 | 78.26 Neigh | 0.068757 | 0.068757 | 0.068757 | 0.0 | 7.09 Comm | 0.018784 | 0.018784 | 0.018784 | 0.0 | 1.94 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.10 Other | | 0.1223 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834436 -342.79713 -342.79713 147.77893 -1.690375 24.428988 420.59817 -342.79713 0 1834500 -342.79826 -342.79826 -13.179208 -37.245351 4.4297952 -6.722067 -342.79826 0 1834600 -342.79828 -342.79828 -29.524896 -20.32641 -56.25565 -11.992628 -342.79828 0 1834700 -342.79829 -342.79829 -0.014674245 1.0444578 0.020025321 -1.1085059 -342.79829 0 1834800 -342.79829 -342.79829 0.29369364 0.56082635 0.0061110054 0.31414356 -342.79829 0 1834900 -342.79829 -342.79829 0.0064167871 0.011968632 0.02697533 -0.019693601 -342.79829 0 1835000 -342.79829 -342.79829 0.00062733232 0.00027427268 0.0014251336 0.00018259064 -342.79829 0 1835100 -342.79829 -342.79829 7.0297123e-05 9.1155888e-05 0.00022954271 -0.00010980723 -342.79829 0 1835200 -342.79829 -342.79829 3.3208285e-07 2.170506e-07 3.1167249e-07 4.6752547e-07 -342.79829 0 1835205 -342.79829 -342.79829 -6.2603376e-08 2.7378512e-07 -4.7111284e-07 9.5175929e-09 -342.79829 0 Loop time of 0.806552 on 1 procs for 769 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.797127687 -342.798289477 -342.798289477 Force two-norm initial, final = 0.539607 6.79992e-10 Force max component initial, final = 0.52149 5.84206e-10 Final line search alpha, max atom move = 1 5.84206e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66051 | 0.66051 | 0.66051 | 0.0 | 81.89 Neigh | 0.037029 | 0.037029 | 0.037029 | 0.0 | 4.59 Comm | 0.015724 | 0.015724 | 0.015724 | 0.0 | 1.95 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.09 Other | | 0.09239 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835205 -342.78352 -342.78352 94.726254 16.369061 18.412792 249.39691 -342.78352 0 1835300 -342.78398 -342.78398 1.5320525 1.8335154 1.8997807 0.86286154 -342.78398 0 1835400 -342.78399 -342.78399 -1.0891691 -3.5517007 -0.044168084 0.3283615 -342.78399 0 1835500 -342.78399 -342.78399 -0.63795747 -0.99400558 -0.33798101 -0.58188582 -342.78399 0 1835600 -342.78399 -342.78399 0.011593248 -0.079136562 -0.018490285 0.13240659 -342.78399 0 1835700 -342.78399 -342.78399 -0.00049116957 0.00022861346 -0.001134877 -0.00056724517 -342.78399 0 1835750 -342.78399 -342.78399 -0.00012535861 -9.7151242e-05 -0.0001003311 -0.00017859349 -342.78399 0 Loop time of 0.52763 on 1 procs for 545 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.783517648 -342.783986592 -342.783986592 Force two-norm initial, final = 0.32232 2.82588e-07 Force max component initial, final = 0.309271 2.21472e-07 Final line search alpha, max atom move = 1 2.21472e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41193 | 0.41193 | 0.41193 | 0.0 | 78.07 Neigh | 0.029468 | 0.029468 | 0.029468 | 0.0 | 5.59 Comm | 0.022615 | 0.022615 | 0.022615 | 0.0 | 4.29 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.10 Other | | 0.06301 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 70 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 : 1835750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835750 -342.78078 -342.78078 21.306971 4.3034551 4.2470499 55.370409 -342.78078 0 1835800 -342.78087 -342.78087 -1.5734806 0.69964802 -6.294352 0.8742621 -342.78087 0 1835900 -342.78087 -342.78087 -0.1988827 1.3540747 -1.9158087 -0.034914138 -342.78087 0 1836000 -342.78088 -342.78088 0.06914155 0.45931347 0.20880385 -0.46069267 -342.78088 0 1836100 -342.78088 -342.78088 -0.24653659 -0.3392689 -0.25409628 -0.14624459 -342.78088 0 1836200 -342.78088 -342.78088 -0.0023762324 -0.0079670661 -0.0021537506 0.0029921196 -342.78088 0 1836300 -342.78088 -342.78088 0.0025377344 0.0049656926 -0.0036554093 0.0063029198 -342.78088 0 1836400 -342.78088 -342.78088 0.0087322402 -0.0012230548 0.012447437 0.014972338 -342.78088 0 1836500 -342.78088 -342.78088 -0.00053919462 -0.00051248116 -0.00053547517 -0.00056962752 -342.78088 0 1836600 -342.78088 -342.78088 2.0836241e-08 4.6535569e-08 1.105746e-08 4.9156923e-09 -342.78088 0 1836631 -342.78088 -342.78088 2.6282472e-08 1.1785421e-08 7.905037e-08 -1.1988374e-08 -342.78088 0 Loop time of 0.435862 on 1 procs for 881 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.780779788 -342.780875496 -342.780875496 Force two-norm initial, final = 0.0789616 1.04739e-10 Force max component initial, final = 0.0686705 9.80406e-11 Final line search alpha, max atom move = 1 9.80406e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35258 | 0.35258 | 0.35258 | 0.0 | 80.89 Neigh | 0.016579 | 0.016579 | 0.016579 | 0.0 | 3.80 Comm | 0.015022 | 0.015022 | 0.015022 | 0.0 | 3.45 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.04 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.19 Other | | 0.05066 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1836631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836631 -342.78862 -342.78862 -53.661063 -11.898745 -11.011497 -138.07295 -342.78862 0 1836700 -342.78882 -342.78882 -7.7407434 -5.5551485 -6.9941679 -10.672914 -342.78882 0 1836800 -342.78882 -342.78882 -0.35577407 -0.00037389671 -0.27744994 -0.78949837 -342.78882 0 1836900 -342.78882 -342.78882 0.031635084 0.10033922 0.08633131 -0.091765281 -342.78882 0 1837000 -342.78882 -342.78882 -0.026575802 -0.010568772 -0.0091395113 -0.060019124 -342.78882 0 1837100 -342.78882 -342.78882 -7.1482935e-05 -7.3694631e-05 -3.9026729e-05 -0.00010172744 -342.78882 0 1837170 -342.78882 -342.78882 6.0365655e-06 -1.0284294e-06 2.0356067e-05 -1.2179414e-06 -342.78882 0 Loop time of 0.521296 on 1 procs for 539 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.788623939 -342.788824661 -342.788824661 Force two-norm initial, final = 0.180872 2.60089e-08 Force max component initial, final = 0.171242 2.52448e-08 Final line search alpha, max atom move = 1 2.52448e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39094 | 0.39094 | 0.39094 | 0.0 | 74.99 Neigh | 0.013975 | 0.013975 | 0.013975 | 0.0 | 2.68 Comm | 0.0099316 | 0.0099316 | 0.0099316 | 0.0 | 1.91 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.09 Other | | 0.1059 | | | 20.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1837170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837170 -342.80756 -342.80756 -115.4438 -12.048976 -21.57911 -312.70331 -342.80756 0 1837200 -342.80822 -342.80822 -13.149075 0.9357202 -10.538442 -29.844504 -342.80822 0 1837300 -342.80827 -342.80827 5.535917 -7.2853416 15.579216 8.3138769 -342.80827 0 1837400 -342.80827 -342.80827 -1.4807057 -0.71018984 -2.151653 -1.5802743 -342.80827 0 1837500 -342.80827 -342.80827 0.27144585 0.020352441 0.6165616 0.1774235 -342.80827 0 1837600 -342.80827 -342.80827 -0.016190502 -0.033166467 -0.026274398 0.010869359 -342.80827 0 1837700 -342.80827 -342.80827 -3.3343218e-05 0.0017805253 -3.7073825e-05 -0.0018434811 -342.80827 0 1837800 -342.80827 -342.80827 1.1164368e-05 7.3079212e-06 1.3530734e-05 1.2654448e-05 -342.80827 0 1837900 -342.80827 -342.80827 -8.1536422e-08 -5.5971957e-06 7.1671388e-06 -1.8145523e-06 -342.80827 0 1838000 -342.80827 -342.80827 1.6432893e-07 8.7915153e-08 2.1247582e-07 1.9259581e-07 -342.80827 0 1838073 -342.80827 -342.80827 5.7610342e-09 1.4437756e-08 4.3899154e-09 -1.5445688e-09 -342.80827 0 Loop time of 0.579431 on 1 procs for 903 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.807558059 -342.808269867 -342.808269867 Force two-norm initial, final = 0.402105 2.04401e-11 Force max component initial, final = 0.387802 1.79027e-11 Final line search alpha, max atom move = 1 1.79027e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4628 | 0.4628 | 0.4628 | 0.0 | 79.87 Neigh | 0.044085 | 0.044085 | 0.044085 | 0.0 | 7.61 Comm | 0.017441 | 0.017441 | 0.017441 | 0.0 | 3.01 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.03 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.15 Other | | 0.05404 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838073 -342.83951 -342.83951 -149.49561 26.246897 -22.026371 -452.70735 -342.83951 0 1838100 -342.84085 -342.84085 -57.148263 -20.189946 -53.938805 -97.316039 -342.84085 0 1838200 -342.84094 -342.84094 -15.789849 -10.956732 -13.039957 -23.37286 -342.84094 0 1838300 -342.84096 -342.84096 -0.63588147 -0.92769713 0.50109381 -1.4810411 -342.84096 0 1838400 -342.84096 -342.84096 -0.16747305 -0.18388501 -0.17730228 -0.14123185 -342.84096 0 1838500 -342.84096 -342.84096 0.0027478166 0.0010049734 0.0055643846 0.001674092 -342.84096 0 1838600 -342.84096 -342.84096 0.0014599089 0.00096875659 0.0014409528 0.0019700172 -342.84096 0 1838700 -342.84096 -342.84096 3.490897e-05 3.7768376e-05 2.00844e-05 4.6874134e-05 -342.84096 0 1838800 -342.84096 -342.84096 -5.6917318e-09 1.5414066e-07 -6.0935976e-08 -1.1027988e-07 -342.84096 0 1838900 -342.84096 -342.84096 2.9501928e-08 -1.2151374e-08 1.8302986e-08 8.2354173e-08 -342.84096 0 1839000 -342.84096 -342.84096 3.1726848e-10 6.1597746e-09 -1.3423566e-08 8.2155964e-09 -342.84096 0 1839031 -342.84096 -342.84096 -1.0952754e-09 -2.1799801e-09 1.7835186e-09 -2.8893648e-09 -342.84096 0 Loop time of 1.03651 on 1 procs for 958 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.83950771 -342.840956082 -342.840956082 Force two-norm initial, final = 0.580934 6.07159e-12 Force max component initial, final = 0.561355 3.58286e-12 Final line search alpha, max atom move = 1 3.58286e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84762 | 0.84762 | 0.84762 | 0.0 | 81.78 Neigh | 0.039838 | 0.039838 | 0.039838 | 0.0 | 3.84 Comm | 0.03238 | 0.03238 | 0.03238 | 0.0 | 3.12 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.10 Other | | 0.1154 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1839031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839031 -342.8876 -342.8876 -160.75091 99.596038 -14.461667 -567.38711 -342.8876 0 1839100 -342.88989 -342.88989 11.495622 3.2382953 15.054978 16.193592 -342.88989 0 1839200 -342.88995 -342.88995 0.16789192 -0.45412587 1.533055 -0.57525336 -342.88995 0 1839300 -342.88995 -342.88995 -0.12957999 -0.14308377 -0.071692459 -0.17396375 -342.88995 0 1839400 -342.88995 -342.88995 -0.044181174 -0.040538166 -0.032136244 -0.059869112 -342.88995 0 1839500 -342.88995 -342.88995 0.0018876812 -0.010820813 0.010009656 0.0064742002 -342.88995 0 1839600 -342.88995 -342.88995 0.0029443214 0.0024420665 0.008149668 -0.0017587702 -342.88995 0 1839615 -342.88995 -342.88995 -0.0014409502 0.0097757427 -0.0077851459 -0.0063134474 -342.88995 0 Loop time of 0.582801 on 1 procs for 584 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.887603555 -342.88995461 -342.88995461 Force two-norm initial, final = 0.736722 1.7771e-05 Force max component initial, final = 0.703432 1.2116e-05 Final line search alpha, max atom move = 1 1.2116e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46421 | 0.46421 | 0.46421 | 0.0 | 79.65 Neigh | 0.031337 | 0.031337 | 0.031337 | 0.0 | 5.38 Comm | 0.024796 | 0.024796 | 0.024796 | 0.0 | 4.25 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.10 Other | | 0.06177 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839615 -342.9553 -342.9553 -165.86361 186.43424 -5.2807061 -678.74438 -342.9553 0 1839700 -342.95875 -342.95875 -34.445404 -54.234403 -29.687999 -19.41381 -342.95875 0 1839800 -342.95882 -342.95882 1.5262189 3.6639 -2.8038198 3.7185765 -342.95882 0 1839900 -342.95882 -342.95882 -0.47597541 1.0675325 -0.73223396 -1.7632248 -342.95882 0 1840000 -342.95883 -342.95883 0.017813767 0.013931991 0.01867745 0.020831861 -342.95883 0 1840100 -342.95883 -342.95883 0.00012440127 -2.8755018e-06 -0.00040834971 0.00078442903 -342.95883 0 1840200 -342.95883 -342.95883 3.4064245e-05 5.477365e-05 -8.4000298e-05 0.00013141938 -342.95883 0 1840300 -342.95883 -342.95883 1.8614048e-05 -6.691735e-05 4.8965828e-05 7.3793666e-05 -342.95883 0 1840400 -342.95883 -342.95883 5.7069358e-09 5.9033286e-08 5.7449565e-08 -9.9362043e-08 -342.95883 0 1840500 -342.95883 -342.95883 -4.0473302e-09 -4.4382212e-09 -5.0807559e-09 -2.6230134e-09 -342.95883 0 1840600 -342.95883 -342.95883 -1.9236687e-09 -7.8870951e-10 -3.3269774e-09 -1.6553192e-09 -342.95883 0 1840639 -342.95883 -342.95883 -1.1872155e-09 2.668712e-11 4.7322511e-10 -4.0615586e-09 -342.95883 0 Loop time of 0.676982 on 1 procs for 1024 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.955304726 -342.958825077 -342.958825077 Force two-norm initial, final = 0.898999 5.27625e-12 Force max component initial, final = 0.841316 5.03492e-12 Final line search alpha, max atom move = 1 5.03492e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50632 | 0.50632 | 0.50632 | 0.0 | 74.79 Neigh | 0.028134 | 0.028134 | 0.028134 | 0.0 | 4.16 Comm | 0.023598 | 0.023598 | 0.023598 | 0.0 | 3.49 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.03 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.14 Other | | 0.1178 | | | 17.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840639 -343.04618 -343.04618 -162.03124 287.62798 7.1220485 -780.84374 -343.04618 0 1840700 -343.05083 -343.05083 5.3818674 2.7979069 5.4327711 7.9149241 -343.05083 0 1840800 -343.051 -343.051 -41.094595 -53.6294 -52.526421 -17.127965 -343.051 0 1840900 -343.05101 -343.05101 -0.79590014 -1.1640979 -0.030823573 -1.1927789 -343.05101 0 1841000 -343.05101 -343.05101 0.39992582 0.13618267 0.29127261 0.77232217 -343.05101 0 1841100 -343.05101 -343.05101 0.011662132 -0.060594349 0.08165022 0.013930525 -343.05101 0 1841200 -343.05101 -343.05101 -6.9546087e-05 0.0033584988 -0.0038318822 0.00026474518 -343.05101 0 1841206 -343.05101 -343.05101 0.0055035379 -0.0022432259 0.011625333 0.0071285068 -343.05101 0 Loop time of 0.634503 on 1 procs for 567 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.046183808 -343.051010013 -343.051010013 Force two-norm initial, final = 1.06148 1.75688e-05 Force max component initial, final = 0.967643 1.44042e-05 Final line search alpha, max atom move = 1 1.44042e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45638 | 0.45638 | 0.45638 | 0.0 | 71.93 Neigh | 0.069088 | 0.069088 | 0.069088 | 0.0 | 10.89 Comm | 0.04483 | 0.04483 | 0.04483 | 0.0 | 7.07 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.09 Other | | 0.06343 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1841206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841206 -343.16189 -343.16189 -113.53544 435.40128 38.302876 -814.31049 -343.16189 0 1841300 -343.16716 -343.16716 8.3966989 -30.703271 -3.2969787 59.190346 -343.16716 0 1841400 -343.16724 -343.16724 -0.60544502 -1.5658199 0.61849059 -0.86900571 -343.16724 0 1841500 -343.16724 -343.16724 -0.52960678 -1.1794637 -0.27859643 -0.13076025 -343.16724 0 1841600 -343.16724 -343.16724 -0.097901665 0.20842433 0.040155607 -0.54228493 -343.16724 0 1841700 -343.16724 -343.16724 -0.013366539 -0.020039957 -0.010847076 -0.0092125841 -343.16724 0 1841800 -343.16724 -343.16724 -0.0060813368 -0.003598397 -0.015127373 0.00048175986 -343.16724 0 1841900 -343.16724 -343.16724 -0.00041760318 0.00065108054 -0.0014718013 -0.00043208872 -343.16724 0 1842000 -343.16724 -343.16724 -2.9379141e-08 2.0608804e-07 -1.3871653e-07 -1.5550894e-07 -343.16724 0 1842086 -343.16724 -343.16724 2.3123103e-10 2.7046603e-09 -5.7471763e-09 3.7362091e-09 -343.16724 0 Loop time of 0.875239 on 1 procs for 880 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.161887996 -343.167237172 -343.167237172 Force two-norm initial, final = 1.17514 1.02761e-11 Force max component initial, final = 1.00887 7.11982e-12 Final line search alpha, max atom move = 1 7.11982e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67818 | 0.67818 | 0.67818 | 0.0 | 77.48 Neigh | 0.061955 | 0.061955 | 0.061955 | 0.0 | 7.08 Comm | 0.017001 | 0.017001 | 0.017001 | 0.0 | 1.94 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.10 Other | | 0.1171 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8523 ave 8523 max 8523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8523 Ave neighs/atom = 73.4741 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 : 1842086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842086 -343.29784 -343.29784 7.6362102 677.91885 87.868132 -742.87835 -343.29784 0 1842100 -343.30188 -343.30188 -18.935752 258.87869 -88.425334 -227.26061 -343.30188 0 1842200 -343.30251 -343.30251 -19.686579 -11.200225 -17.132455 -30.727057 -343.30251 0 1842300 -343.30253 -343.30253 8.0202287 11.048504 -0.37705079 13.389233 -343.30253 0 1842400 -343.30253 -343.30253 0.25251686 -0.18518831 0.59464307 0.34809581 -343.30253 0 1842500 -343.30253 -343.30253 0.1882701 0.16080257 0.30525826 0.098749463 -343.30253 0 1842600 -343.30253 -343.30253 0.046357346 0.03727593 0.096864884 0.0049312243 -343.30253 0 1842700 -343.30253 -343.30253 0.0099188916 0.028860934 0.02238566 -0.021489919 -343.30253 0 1842800 -343.30253 -343.30253 0.00042095826 0.0017832408 -0.00099769356 0.00047732754 -343.30253 0 1842900 -343.30253 -343.30253 -0.00014459155 -0.00013697463 -0.000149174 -0.00014762603 -343.30253 0 1843000 -343.30253 -343.30253 -2.3410573e-07 1.7364951e-06 -3.4781232e-06 1.0393109e-06 -343.30253 0 1843061 -343.30253 -343.30253 1.6814971e-08 1.9780899e-07 -4.1178591e-08 -1.0618549e-07 -343.30253 0 Loop time of 1.05171 on 1 procs for 975 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.297837223 -343.30253467 -343.30253467 Force two-norm initial, final = 1.27414 5.49495e-10 Force max component initial, final = 0.920196 2.44854e-10 Final line search alpha, max atom move = 1 2.44854e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79473 | 0.79473 | 0.79473 | 0.0 | 75.57 Neigh | 0.062984 | 0.062984 | 0.062984 | 0.0 | 5.99 Comm | 0.036166 | 0.036166 | 0.036166 | 0.0 | 3.44 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.10 Other | | 0.1566 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1843061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843061 -343.44412 -343.44412 170.76046 974.28257 139.01549 -601.01667 -343.44412 0 1843100 -343.44753 -343.44753 -27.238152 -29.257665 -52.868916 0.41212374 -343.44753 0 1843200 -343.44769 -343.44769 7.3773275 2.5813555 3.9820408 15.568586 -343.44769 0 1843300 -343.44771 -343.44771 0.9325635 0.11571447 1.6509191 1.0310569 -343.44771 0 1843400 -343.44771 -343.44771 1.4282759 1.9303828 1.209627 1.1448178 -343.44771 0 1843500 -343.44771 -343.44771 0.13602474 0.25945718 -0.074369107 0.22298614 -343.44771 0 1843600 -343.44771 -343.44771 0.037984595 0.019588459 0.017672423 0.076692904 -343.44771 0 1843700 -343.44771 -343.44771 0.011966034 0.017904976 0.024103907 -0.006110779 -343.44771 0 1843800 -343.44771 -343.44771 0.0032119258 0.013192997 -0.0083187468 0.0047615269 -343.44771 0 1843900 -343.44771 -343.44771 -1.2583666e-05 3.0690464e-05 -3.0053869e-05 -3.8387592e-05 -343.44771 0 1844000 -343.44771 -343.44771 2.1712068e-07 -8.921733e-06 7.5752512e-06 1.9978438e-06 -343.44771 0 1844085 -343.44771 -343.44771 2.4692506e-08 1.4804224e-08 3.2360806e-09 5.6037212e-08 -343.44771 0 Loop time of 0.748612 on 1 procs for 1024 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.444116489 -343.447710451 -343.447710451 Force two-norm initial, final = 1.44234 8.53794e-11 Force max component initial, final = 1.20678 6.94576e-11 Final line search alpha, max atom move = 1 6.94576e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60511 | 0.60511 | 0.60511 | 0.0 | 80.83 Neigh | 0.028239 | 0.028239 | 0.028239 | 0.0 | 3.77 Comm | 0.03436 | 0.03436 | 0.03436 | 0.0 | 4.59 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.03 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.11 Other | | 0.07986 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1844085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844085 -343.58892 -343.58892 190.30185 968.12408 151.45441 -548.67294 -343.58892 0 1844100 -343.59159 -343.59159 -61.926313 106.74398 -74.385859 -218.13706 -343.59159 0 1844200 -343.59209 -343.59209 -2.1840381 -6.8010597 -4.1333341 4.3822795 -343.59209 0 1844300 -343.59212 -343.59212 -0.28513823 -0.26688286 -0.36681323 -0.22171861 -343.59212 0 1844400 -343.59212 -343.59212 0.098182269 0.18529413 0.080217912 0.029034762 -343.59212 0 1844500 -343.59212 -343.59212 -0.33881481 -0.80536704 0.58113437 -0.79221177 -343.59212 0 1844600 -343.59212 -343.59212 -0.015912151 0.11754543 -0.11266086 -0.052621016 -343.59212 0 1844700 -343.59212 -343.59212 -0.020322474 -0.039715328 0.0034424509 -0.024694544 -343.59212 0 1844800 -343.59212 -343.59212 -0.00071910751 -0.0073031249 -0.0088212558 0.013967058 -343.59212 0 1844900 -343.59212 -343.59212 1.6578324e-06 2.5487027e-06 9.5591629e-07 1.4688781e-06 -343.59212 0 1845000 -343.59212 -343.59212 -2.4491157e-08 -5.2152531e-09 -3.1939613e-08 -3.6318606e-08 -343.59212 0 1845046 -343.59212 -343.59212 2.071504e-09 4.5803338e-09 4.8075078e-09 -3.1733297e-09 -343.59212 0 Loop time of 0.654114 on 1 procs for 961 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.588922554 -343.592119933 -343.592119933 Force two-norm initial, final = 1.40323 1.02705e-11 Force max component initial, final = 1.19931 5.95788e-12 Final line search alpha, max atom move = 1 5.95788e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49262 | 0.49262 | 0.49262 | 0.0 | 75.31 Neigh | 0.030575 | 0.030575 | 0.030575 | 0.0 | 4.67 Comm | 0.033044 | 0.033044 | 0.033044 | 0.0 | 5.05 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.04 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.13 Other | | 0.09679 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845046 -343.72072 -343.72072 -157.50949 210.51015 100.41973 -783.45835 -343.72072 0 1845100 -343.72665 -343.72665 33.387957 110.47049 61.558516 -71.865131 -343.72665 0 1845200 -343.72688 -343.72688 -5.118497 -1.1307646 -5.013528 -9.2111985 -343.72688 0 1845300 -343.72689 -343.72689 0.22765483 1.6518653 -0.13497189 -0.8339289 -343.72689 0 1845400 -343.72689 -343.72689 -0.91879788 -1.8100872 -0.098653687 -0.8476527 -343.72689 0 1845500 -343.72689 -343.72689 0.004906626 0.015766992 -0.15676587 0.15571876 -343.72689 0 1845600 -343.72689 -343.72689 -0.00012742121 0.00012924306 -0.00029423109 -0.00021727561 -343.72689 0 1845700 -343.72689 -343.72689 9.2426718e-09 -1.4710161e-07 -1.9624763e-08 1.9445439e-07 -343.72689 0 1845707 -343.72689 -343.72689 1.4758927e-08 -9.1186316e-08 1.3526894e-07 1.9415441e-10 -343.72689 0 Loop time of 0.65137 on 1 procs for 661 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.720724481 -343.726892845 -343.726892845 Force two-norm initial, final = 1.05096 4.58663e-10 Force max component initial, final = 0.970716 1.67577e-10 Final line search alpha, max atom move = 1 1.67577e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49749 | 0.49749 | 0.49749 | 0.0 | 76.38 Neigh | 0.044368 | 0.044368 | 0.044368 | 0.0 | 6.81 Comm | 0.025508 | 0.025508 | 0.025508 | 0.0 | 3.92 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.10 Other | | 0.0832 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845707 -343.83772 -343.83772 -598.78686 -761.47168 48.311987 -1083.2009 -343.83772 0 1845800 -343.84871 -343.84871 16.029258 3.7312409 12.746256 31.610278 -343.84871 0 1845900 -343.84875 -343.84875 -0.57405528 -0.1922844 -0.61910801 -0.91077343 -343.84875 0 1846000 -343.84875 -343.84875 3.3077208 5.4096945 3.1798993 1.3335687 -343.84875 0 1846100 -343.84876 -343.84876 0.35562838 0.29084432 0.27093927 0.50510155 -343.84876 0 1846200 -343.84876 -343.84876 0.023175556 0.094444246 -0.085633433 0.060715857 -343.84876 0 1846300 -343.84876 -343.84876 0.031145311 0.023285344 0.052613803 0.017536786 -343.84876 0 1846400 -343.84876 -343.84876 0.0077186223 -0.019915661 0.011706935 0.031364593 -343.84876 0 1846500 -343.84876 -343.84876 -3.8523011e-05 0.0010282004 -0.0010525557 -9.1213746e-05 -343.84876 0 1846600 -343.84876 -343.84876 7.3066362e-06 6.1590366e-06 1.5899255e-05 -1.3838305e-07 -343.84876 0 1846700 -343.84876 -343.84876 2.8112233e-09 -3.9603891e-09 3.1695275e-09 9.2245314e-09 -343.84876 0 1846800 -343.84876 -343.84876 7.6925415e-10 3.5307713e-09 -1.5651725e-09 3.4216363e-10 -343.84876 0 1846834 -343.84876 -343.84876 -2.0311733e-09 -6.818229e-09 -2.8879197e-09 3.6126288e-09 -343.84876 0 Loop time of 0.814805 on 1 procs for 1127 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.837716872 -343.848755589 -343.848755589 Force two-norm initial, final = 1.68439 1.03703e-11 Force max component initial, final = 1.34193 8.44548e-12 Final line search alpha, max atom move = 1 8.44548e-12 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61577 | 0.61577 | 0.61577 | 0.0 | 75.57 Neigh | 0.041887 | 0.041887 | 0.041887 | 0.0 | 5.14 Comm | 0.068594 | 0.068594 | 0.068594 | 0.0 | 8.42 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.13 Other | | 0.08733 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1846834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846834 -343.9424 -343.9424 -712.74216 -1102.9244 61.11751 -1096.4196 -343.9424 0 1846900 -343.9539 -343.9539 -56.753882 -22.099113 -4.4966574 -143.66588 -343.9539 0 1847000 -343.95421 -343.95421 -0.39045705 -1.4485781 0.42951223 -0.15230533 -343.95421 0 1847100 -343.95422 -343.95422 -1.121429 -0.53313192 -0.97723811 -1.853917 -343.95422 0 1847200 -343.95422 -343.95422 -0.009410986 -0.0090309608 -0.0063456647 -0.012856332 -343.95422 0 1847300 -343.95422 -343.95422 7.2579087e-05 0.0011265116 -0.00064759074 -0.00026118361 -343.95422 0 1847400 -343.95422 -343.95422 -3.5708382e-06 -8.380781e-07 -1.2381371e-06 -8.6362995e-06 -343.95422 0 1847404 -343.95422 -343.95422 5.7300849e-07 -5.7384978e-06 -4.8956492e-06 1.2353172e-05 -343.95422 0 Loop time of 0.288456 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 = -343.942395369 -343.954216803 -343.954216803 Force two-norm initial, final = 1.96584 1.7958e-08 Force max component initial, final = 1.36567 1.52937e-08 Final line search alpha, max atom move = 1 1.52937e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20966 | 0.20966 | 0.20966 | 0.0 | 72.69 Neigh | 0.033192 | 0.033192 | 0.033192 | 0.0 | 11.51 Comm | 0.012167 | 0.012167 | 0.012167 | 0.0 | 4.22 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.04 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.19 Other | | 0.03278 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847404 -344.02567 -344.02567 -568.59634 -948.55422 112.09221 -869.32702 -344.02567 0 1847500 -344.03365 -344.03365 1.726619 -2.2824241 -1.6479702 9.1102513 -344.03365 0 1847600 -344.03373 -344.03373 3.2787508 2.4027089 2.978848 4.4546953 -344.03373 0 1847700 -344.03373 -344.03373 0.87588256 0.57116277 0.43534686 1.6211381 -344.03373 0 1847800 -344.03373 -344.03373 0.027882626 0.14496485 -0.098265197 0.03694822 -344.03373 0 1847900 -344.03373 -344.03373 0.047328573 0.090827209 0.012347408 0.038811102 -344.03373 0 1848000 -344.03373 -344.03373 0.00045124197 0.0021291911 0.00013351038 -0.00090897559 -344.03373 0 1848100 -344.03373 -344.03373 7.2609572e-05 0.00011071539 8.5775058e-05 2.133827e-05 -344.03373 0 1848192 -344.03373 -344.03373 1.6481648e-07 1.1097101e-07 1.920995e-07 1.9137892e-07 -344.03373 0 Loop time of 0.620369 on 1 procs for 788 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.025670852 -344.033733703 -344.033733703 Force two-norm initial, final = 1.62918 3.62667e-10 Force max component initial, final = 1.17382 2.37486e-10 Final line search alpha, max atom move = 1 2.37486e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44466 | 0.44466 | 0.44466 | 0.0 | 71.68 Neigh | 0.069175 | 0.069175 | 0.069175 | 0.0 | 11.15 Comm | 0.032937 | 0.032937 | 0.032937 | 0.0 | 5.31 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.13 Other | | 0.07268 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 142 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848192 -344.07756 -344.07756 -379.33449 -721.06696 159.91138 -576.84787 -344.07756 0 1848200 -344.08018 -344.08018 -134.21603 -112.35933 -62.486041 -227.80271 -344.08018 0 1848300 -344.0817 -344.0817 -2.3340109 -0.59202432 -2.1677447 -4.2422637 -344.0817 0 1848400 -344.08174 -344.08174 3.8268029 8.2640837 -4.0660948 7.28242 -344.08174 0 1848500 -344.08174 -344.08174 -1.6540376 0.24900904 -1.9930764 -3.2180455 -344.08174 0 1848600 -344.08174 -344.08174 0.0071713882 0.38635253 -0.6714443 0.30660594 -344.08174 0 1848700 -344.08174 -344.08174 -0.046851063 -0.057813442 -0.039112884 -0.043626864 -344.08174 0 1848797 -344.08174 -344.08174 5.3892547e-05 0.00022100282 0.00027980352 -0.0003391287 -344.08174 0 Loop time of 0.334679 on 1 procs for 605 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.07755586 -344.081740274 -344.081740274 Force two-norm initial, final = 1.17977 1.15136e-06 Force max component initial, final = 0.891888 4.19447e-07 Final line search alpha, max atom move = 1 4.19447e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24777 | 0.24777 | 0.24777 | 0.0 | 74.03 Neigh | 0.035406 | 0.035406 | 0.035406 | 0.0 | 10.58 Comm | 0.013494 | 0.013494 | 0.013494 | 0.0 | 4.03 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.04 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.19 Other | | 0.03727 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1848797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848797 -344.09785 -344.09785 -157.54976 -442.44412 203.53598 -233.74115 -344.09785 0 1848800 -344.09806 -344.09806 -12.520676 22.228942 -64.737643 4.946672 -344.09806 0 1848900 -344.09915 -344.09915 -15.27731 -14.819267 -2.905157 -28.107507 -344.09915 0 1849000 -344.09916 -344.09916 1.8000575 2.5687979 0.63232423 2.1990504 -344.09916 0 1849100 -344.09917 -344.09917 -4.1099611 -7.1023008 -4.5410777 -0.68650487 -344.09917 0 1849200 -344.09917 -344.09917 -0.08021511 -0.09346989 -0.040843555 -0.10633189 -344.09917 0 1849300 -344.09917 -344.09917 -0.011414187 -0.011787714 -0.013386419 -0.0090684302 -344.09917 0 1849352 -344.09917 -344.09917 -0.029257368 -0.029422278 -0.027188897 -0.031160928 -344.09917 0 Loop time of 0.411239 on 1 procs for 555 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.097854689 -344.099168862 -344.099168862 Force two-norm initial, final = 0.677819 9.72732e-05 Force max component initial, final = 0.547082 3.85297e-05 Final line search alpha, max atom move = 1 3.85297e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31274 | 0.31274 | 0.31274 | 0.0 | 76.05 Neigh | 0.027366 | 0.027366 | 0.027366 | 0.0 | 6.65 Comm | 0.024957 | 0.024957 | 0.024957 | 0.0 | 6.07 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.13 Other | | 0.04554 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 100 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 : 1849352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849352 -344.09084 -344.09084 55.332619 -226.8588 294.75127 98.105387 -344.09084 0 1849400 -344.09128 -344.09128 1.9390138 -0.12683667 7.2416586 -1.2977804 -344.09128 0 1849500 -344.09129 -344.09129 -5.8707661 -6.8546274 -6.1860679 -4.5716029 -344.09129 0 1849600 -344.09129 -344.09129 0.92738231 1.1906855 0.62605241 0.96540906 -344.09129 0 1849700 -344.09129 -344.09129 0.22037783 0.0090077397 0.51368922 0.13843654 -344.09129 0 1849800 -344.09129 -344.09129 -0.019355136 -0.038431764 -0.017864927 -0.0017687184 -344.09129 0 1849900 -344.09129 -344.09129 -0.073757251 -0.025924381 -0.12253328 -0.072814087 -344.09129 0 1850000 -344.09129 -344.09129 0.0046851921 0.0059203873 0.00071426098 0.0074209282 -344.09129 0 1850100 -344.09129 -344.09129 -0.00019983115 0.0001824766 -0.00063621999 -0.00014575005 -344.09129 0 1850200 -344.09129 -344.09129 8.4262939e-07 3.9391235e-07 1.3338764e-06 8.0009942e-07 -344.09129 0 1850300 -344.09129 -344.09129 1.147581e-08 1.5595766e-08 9.2080838e-09 9.623579e-09 -344.09129 0 1850351 -344.09129 -344.09129 -2.0743019e-09 -1.4833838e-10 -2.6439624e-09 -3.430605e-09 -344.09129 0 Loop time of 0.995902 on 1 procs for 999 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.090835854 -344.091293908 -344.091293908 Force two-norm initial, final = 0.480145 6.43194e-12 Force max component initial, final = 0.364411 4.24139e-12 Final line search alpha, max atom move = 1 4.24139e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78838 | 0.78838 | 0.78838 | 0.0 | 79.16 Neigh | 0.03193 | 0.03193 | 0.03193 | 0.0 | 3.21 Comm | 0.034536 | 0.034536 | 0.034536 | 0.0 | 3.47 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.10 Other | | 0.1399 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 54 Dangerous builds = 30 All done Total wall time: 0:23:04 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.086 4.086 4.086 Created orthogonal box = (0 0 0) to (5.00431 2.88924 136.825) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.67241 5.77848 7.07716 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.00431 ghost atom cutoff = 7.00431 binsize = 3.50215, bins = 2 1 40 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) = 4.343 | 4.343 | 4.343 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -342.75413 -342.75413 2622.7661 -1079.5726 -1079.5726 10027.443 -342.75413 0 100 -343.54951 -343.54951 -34.907929 -51.185298 -66.619707 13.081218 -343.54951 0 200 -343.55801 -343.55801 -79.242437 -115.29184 68.5627 -190.99817 -343.55801 0 300 -343.55953 -343.55953 -1.0162471 -18.988799 -2.1880523 18.12811 -343.55953 0 400 -343.5599 -343.5599 13.773216 17.128872 16.919068 7.2717093 -343.5599 0 500 -343.56067 -343.56067 0.82579457 9.6499584 -7.4186351 0.24606045 -343.56067 0 600 -343.98565 -343.98565 39.021808 -102.99998 -8.402742 228.46814 -343.98565 0 700 -344.09638 -344.09638 87.141605 -184.00865 288.66806 156.7654 -344.09638 0 800 -344.14253 -344.14253 46.645474 -263.56973 68.643966 334.86218 -344.14253 0 900 -344.14878 -344.14878 31.216815 56.747745 47.691549 -10.788849 -344.14878 0 1000 -344.16173 -344.16173 -20.190239 -41.822838 -36.64469 17.896812 -344.16173 0 1100 -344.16295 -344.16295 -69.551769 -92.716766 -103.70997 -12.228567 -344.16295 0 1200 -344.16912 -344.16912 -40.935439 -20.35497 -16.666493 -85.784855 -344.16912 0 1300 -344.17136 -344.17136 36.038033 -13.772479 52.619204 69.267373 -344.17136 0 1400 -344.18349 -344.18349 -4.9752544 -0.3579694 -2.4152643 -12.15253 -344.18349 0 1500 -344.1839 -344.1839 -4.302433 -25.955898 12.564639 0.48396058 -344.1839 0 1600 -344.18403 -344.18403 -22.514276 -25.789248 -10.957692 -30.795889 -344.18403 0 1700 -344.18418 -344.18418 -23.206579 -20.35559 -56.827458 7.5633117 -344.18418 0 1800 -344.18438 -344.18438 -24.721527 -32.321871 -48.446733 6.6040221 -344.18438 0 1900 -344.18458 -344.18458 -0.18058358 -0.056074449 -0.40188943 -0.083786849 -344.18458 0 2000 -344.18458 -344.18458 -0.20099336 -0.31448646 0.090443385 -0.37893701 -344.18458 0 2100 -344.18458 -344.18458 -0.12468524 -0.19282604 0.019754115 -0.20098379 -344.18458 0 2200 -344.18458 -344.18458 0.41196312 0.74317193 0.10419516 0.38852228 -344.18458 0 2300 -344.18458 -344.18458 0.14465883 0.020336734 0.27463124 0.13900852 -344.18458 0 2400 -344.18458 -344.18458 0.034825988 0.099996355 0.00057756948 0.0039040396 -344.18458 0 2500 -344.18458 -344.18458 0.21087836 0.24621014 0.17315809 0.21326685 -344.18458 0 2600 -344.18458 -344.18458 -0.054940823 -0.11040517 -0.093596859 0.039179562 -344.18458 0 2700 -344.18458 -344.18458 0.001611149 0.019219336 -0.0081787365 -0.0062071522 -344.18458 0 2800 -344.18458 -344.18458 -8.7387973e-05 0.0011218428 -0.0027000207 0.001316014 -344.18458 0 2801 -344.18458 -344.18458 -1.6944987e-05 0.00019087916 0.00029668096 -0.00053839508 -344.18458 0 Loop time of 3.32837 on 1 procs for 2801 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.75412506 -344.184583381 -344.184583381 Force two-norm initial, final = 13.5668 1.63312e-06 Force max component initial, final = 12.3815 6.64594e-07 Final line search alpha, max atom move = 1 6.64594e-07 Iterations, force evaluations = 2801 5596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1549 | 2.1549 | 2.1549 | 0.0 | 64.74 Neigh | 0.71902 | 0.71902 | 0.71902 | 0.0 | 21.60 Comm | 0.13843 | 0.13843 | 0.13843 | 0.0 | 4.16 Output | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3154 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2530 ave 2530 max 2530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 1392 Dangerous builds = 928 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2801 -342.88825 -342.88825 2556.782 1379.8674 -2872.3521 9162.8307 -342.88825 0 2900 -343.52042 -343.52042 599.43529 130.72239 1126.5765 541.00701 -343.52042 0 3000 -343.99439 -343.99439 215.24639 386.25698 247.27645 12.20575 -343.99439 0 3100 -344.03223 -344.03223 232.42269 384.28159 28.550612 284.43588 -344.03223 0 3200 -344.05386 -344.05386 -20.719774 -21.117762 -28.385217 -12.656343 -344.05386 0 3300 -344.06284 -344.06284 -29.448672 -29.931397 -51.362153 -7.0524673 -344.06284 0 3400 -344.08873 -344.08873 12.200685 -0.069607261 26.467364 10.204298 -344.08873 0 3500 -344.09224 -344.09224 7.8403546 26.385699 16.19322 -19.057855 -344.09224 0 3600 -344.09343 -344.09343 -13.575218 6.1024776 -25.090468 -21.737664 -344.09343 0 3700 -344.09397 -344.09397 -76.553685 -132.46014 -40.840136 -56.360775 -344.09397 0 3800 -344.09891 -344.09891 -6.1962407 -17.675668 -9.1458163 8.2327619 -344.09891 0 3900 -344.09911 -344.09911 -14.938156 -32.125854 -14.496848 1.8082345 -344.09911 0 4000 -344.0992 -344.0992 -0.84072947 -2.5972524 -0.37796542 0.4530294 -344.0992 0 4100 -344.09925 -344.09925 -17.133372 -61.224732 -7.5942958 17.418914 -344.09925 0 4200 -344.09946 -344.09946 3.4099119 5.0830218 0.8855972 4.2611167 -344.09946 0 4300 -344.09946 -344.09946 1.7772933 2.6931639 1.1057469 1.5329691 -344.09946 0 4400 -344.09948 -344.09948 -1.1596785 -3.0743172 -2.4650384 2.0603203 -344.09948 0 4500 -344.09948 -344.09948 1.3046849 1.1736697 3.4251811 -0.684796 -344.09948 0 4600 -344.09948 -344.09948 0.35329021 -0.61457659 -0.09378287 1.7682301 -344.09948 0 4700 -344.09948 -344.09948 -0.0045010904 -0.015823472 0.021748043 -0.019427842 -344.09948 0 4800 -344.09948 -344.09948 0.2144308 0.25734135 0.063418454 0.32253259 -344.09948 0 4900 -344.09948 -344.09948 0.021991708 0.028736987 -0.0060164424 0.04325458 -344.09948 0 5000 -344.09948 -344.09948 0.0095532701 -0.10368207 0.062264152 0.07007773 -344.09948 0 5094 -344.09948 -344.09948 0.0023957662 0.018222654 -0.0056733166 -0.0053620386 -344.09948 0 Loop time of 1.87106 on 1 procs for 2293 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.888253283 -344.099480511 -344.099480511 Force two-norm initial, final = 12.8153 2.57525e-05 Force max component initial, final = 11.3194 2.24704e-05 Final line search alpha, max atom move = 1 2.24704e-05 Iterations, force evaluations = 2293 4584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2457 | 1.2457 | 1.2457 | 0.0 | 66.58 Neigh | 0.33352 | 0.33352 | 0.33352 | 0.0 | 17.82 Comm | 0.078008 | 0.078008 | 0.078008 | 0.0 | 4.17 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2134 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8547 ave 8547 max 8547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8547 Ave neighs/atom = 73.681 Neighbor list builds = 957 Dangerous builds = 590 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5094 -344.09914 -344.09914 -0.85414691 -46.42229 43.57963 0.28021975 -344.09914 0 5100 -344.09915 -344.09915 4.4900875 -22.481004 33.015875 2.9353916 -344.09915 0 5132 -344.09915 -344.09915 -0.35502309 1.2749365 -2.9885254 0.64851966 -344.09915 0 Loop time of 0.0605631 on 1 procs for 38 steps with 116 atoms 39.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -344.099137632 -344.099151341 -344.099151341 Force two-norm initial, final = 0.0795363 0.00420007 Force max component initial, final = 0.0573932 0.00369457 Final line search alpha, max atom move = 0.000488281 1.80399e-06 Iterations, force evaluations = 38 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05493 | 0.05493 | 0.05493 | 0.0 | 90.70 Neigh | 0.0019534 | 0.0019534 | 0.0019534 | 0.0 | 3.23 Comm | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 1.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.08 Other | | 0.002648 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 5132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5132 -344.09817 -344.09817 4.6105603 -39.028261 42.864193 9.9957494 -344.09817 0 5200 -344.09819 -344.09819 -3.0144223 -7.0806483 0.22128438 -2.1839029 -344.09819 0 5300 -344.09819 -344.09819 -1.7375345 -2.1665925 -1.2086986 -1.8373124 -344.09819 0 5400 -344.09819 -344.09819 -0.11479737 -0.16167542 0.12502388 -0.30774056 -344.09819 0 5500 -344.09819 -344.09819 0.00017590407 0.039892004 -0.04613235 0.0067680585 -344.09819 0 5600 -344.09819 -344.09819 0.011290317 0.012561179 0.0092563121 0.012053461 -344.09819 0 5700 -344.09819 -344.09819 1.1697594e-07 -6.7166222e-06 -4.6846155e-06 1.1752166e-05 -344.09819 0 5729 -344.09819 -344.09819 -4.0353395e-07 -4.1674486e-07 -3.7951359e-07 -4.1434339e-07 -344.09819 0 Loop time of 0.639262 on 1 procs for 597 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.098172564 -344.098187713 -344.098187713 Force two-norm initial, final = 0.073416 1.25853e-09 Force max component initial, final = 0.0529943 5.15263e-10 Final line search alpha, max atom move = 1 5.15263e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5699 | 0.5699 | 0.5699 | 0.0 | 89.15 Neigh | 0.0023494 | 0.0023494 | 0.0023494 | 0.0 | 0.37 Comm | 0.027153 | 0.027153 | 0.027153 | 0.0 | 4.25 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.10 Other | | 0.03911 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 5729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5729 -344.09661 -344.09661 10.735296 -33.924422 47.963922 18.166389 -344.09661 0 5800 -344.09662 -344.09662 -0.18017957 -0.68693831 1.4235032 -1.2771036 -344.09662 0 5900 -344.09662 -344.09662 -0.45256161 -0.55758215 -0.57199547 -0.22810722 -344.09662 0 6000 -344.09662 -344.09662 -0.060328518 -0.083817103 -0.10526007 0.008091618 -344.09662 0 6100 -344.09662 -344.09662 -0.0075416423 0.00099287446 -0.01126079 -0.012357011 -344.09662 0 6200 -344.09662 -344.09662 -0.028818507 -0.018155634 -0.015074992 -0.053224896 -344.09662 0 6258 -344.09662 -344.09662 0.0036326006 0.0033041128 0.00055300816 0.0070406808 -344.09662 0 Loop time of 0.538319 on 1 procs for 529 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.096610197 -344.096621964 -344.096621964 Force two-norm initial, final = 0.0767241 1.18272e-05 Force max component initial, final = 0.0592994 8.70464e-06 Final line search alpha, max atom move = 1 8.70464e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43598 | 0.43598 | 0.43598 | 0.0 | 80.99 Neigh | 0.0025625 | 0.0025625 | 0.0025625 | 0.0 | 0.48 Comm | 0.037871 | 0.037871 | 0.037871 | 0.0 | 7.04 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.10 Other | | 0.06122 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 6258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6258 -344.09448 -344.09448 16.21204 -28.661488 50.797847 26.49976 -344.09448 0 6300 -344.09449 -344.09449 1.3701932 1.9724208 0.73477518 1.4033838 -344.09449 0 6400 -344.09449 -344.09449 -0.025075248 -0.029557463 -0.023044927 -0.022623354 -344.09449 0 6500 -344.09449 -344.09449 0.0040205189 0.0012041284 0.0015505281 0.0093069002 -344.09449 0 6600 -344.09449 -344.09449 -0.00032739382 -0.0009166385 -0.00043543807 0.00036989509 -344.09449 0 6700 -344.09449 -344.09449 -5.0484725e-06 -5.4910063e-06 -2.7742303e-06 -6.8801807e-06 -344.09449 0 6800 -344.09449 -344.09449 -1.6028095e-09 1.0663581e-08 -9.4053731e-09 -6.0666367e-09 -344.09449 0 6900 -344.09449 -344.09449 2.0634365e-09 3.151968e-09 2.0596391e-09 9.7870234e-10 -344.09449 0 6955 -344.09449 -344.09449 -7.5616387e-10 -7.7296009e-10 -1.6098886e-09 1.1435704e-10 -344.09449 0 Loop time of 0.636444 on 1 procs for 697 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.094480703 -344.094493625 -344.094493625 Force two-norm initial, final = 0.0799979 2.34144e-12 Force max component initial, final = 0.0628037 1.9903e-12 Final line search alpha, max atom move = 1 1.9903e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46934 | 0.46934 | 0.46934 | 0.0 | 73.74 Neigh | 0.0058265 | 0.0058265 | 0.0058265 | 0.0 | 0.92 Comm | 0.013241 | 0.013241 | 0.013241 | 0.0 | 2.08 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.13 Other | | 0.1471 | | | 23.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 6955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6955 -344.0918 -344.0918 20.23863 -26.825162 54.812446 32.728607 -344.0918 0 7000 -344.09181 -344.09181 -0.24487427 -0.41264796 -1.0191629 0.69718808 -344.09181 0 7100 -344.09182 -344.09182 -0.21737796 -0.28252545 -0.19369238 -0.17591605 -344.09182 0 7200 -344.09182 -344.09182 -0.001169773 0.00025361173 -0.0022444143 -0.0015185164 -344.09182 0 7290 -344.09182 -344.09182 -0.00031847762 -0.00025749359 -0.00011978795 -0.00057815131 -344.09182 0 Loop time of 0.168072 on 1 procs for 335 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.091800002 -344.091815351 -344.091815351 Force two-norm initial, final = 0.0865301 7.97319e-07 Force max component initial, final = 0.0677681 7.14807e-07 Final line search alpha, max atom move = 1 7.14807e-07 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13729 | 0.13729 | 0.13729 | 0.0 | 81.69 Neigh | 0.0041051 | 0.0041051 | 0.0041051 | 0.0 | 2.44 Comm | 0.0061388 | 0.0061388 | 0.0061388 | 0.0 | 3.65 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.03 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.39 Other | | 0.01982 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 7290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7290 -344.08857 -344.08857 23.944958 -25.196823 58.64605 38.385647 -344.08857 0 7300 -344.08859 -344.08859 -2.3721256 -2.6965638 -2.924567 -1.495246 -344.08859 0 7400 -344.08859 -344.08859 0.50333383 0.65555681 0.1535354 0.70090929 -344.08859 0 7500 -344.08859 -344.08859 0.3685492 0.36938844 0.57022536 0.1660338 -344.08859 0 7600 -344.08859 -344.08859 0.26617072 0.14167268 0.1487001 0.50813938 -344.08859 0 7700 -344.08859 -344.08859 0.067137476 0.054604056 0.085922351 0.060886022 -344.08859 0 7800 -344.08859 -344.08859 -0.0056088546 -0.0040957696 -0.007234095 -0.0054966993 -344.08859 0 7900 -344.08859 -344.08859 -0.002423134 -0.0026519684 -0.0027279564 -0.0018894772 -344.08859 0 8000 -344.08859 -344.08859 -0.00018654119 -0.00016886392 -0.0001904597 -0.00020029997 -344.08859 0 8071 -344.08859 -344.08859 1.1288474e-08 -8.088105e-09 4.2198632e-08 -2.4510425e-10 -344.08859 0 Loop time of 0.736164 on 1 procs for 781 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.088570973 -344.088589206 -344.088589206 Force two-norm initial, final = 0.0931405 1.62336e-10 Force max component initial, final = 0.0725091 5.2172e-11 Final line search alpha, max atom move = 1 5.2172e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61131 | 0.61131 | 0.61131 | 0.0 | 83.04 Neigh | 0.0048301 | 0.0048301 | 0.0048301 | 0.0 | 0.66 Comm | 0.014525 | 0.014525 | 0.014525 | 0.0 | 1.97 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.11 Other | | 0.1045 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 8071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8071 -344.0848 -344.0848 27.344066 -23.618166 62.271123 43.379243 -344.0848 0 8100 -344.08482 -344.08482 -3.6228494 -1.11767 -9.5917176 -0.15916084 -344.08482 0 8200 -344.08482 -344.08482 -0.67855832 -0.90833118 -0.48978042 -0.63756338 -344.08482 0 8300 -344.08482 -344.08482 3.6656543e-05 -0.074447291 -0.036049735 0.110607 -344.08482 0 8400 -344.08482 -344.08482 0.13516679 0.1950491 -0.0026029607 0.21305424 -344.08482 0 8500 -344.08482 -344.08482 -0.00016733681 0.00098524061 -0.00076830414 -0.00071894691 -344.08482 0 8528 -344.08482 -344.08482 1.8777121e-05 0.00013079224 0.00036918535 -0.00044364623 -344.08482 0 Loop time of 0.471528 on 1 procs for 457 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.084798741 -344.084820066 -344.084820066 Force two-norm initial, final = 0.099463 7.89681e-07 Force max component initial, final = 0.0769927 5.48531e-07 Final line search alpha, max atom move = 1 5.48531e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40572 | 0.40572 | 0.40572 | 0.0 | 86.04 Neigh | 0.00472 | 0.00472 | 0.00472 | 0.0 | 1.00 Comm | 0.017066 | 0.017066 | 0.017066 | 0.0 | 3.62 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.10 Other | | 0.04346 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 8528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8528 -344.08049 -344.08049 30.640101 -22.04006 65.72909 48.231272 -344.08049 0 8600 -344.08052 -344.08052 0.98923905 1.7909413 1.2011385 -0.024362644 -344.08052 0 8700 -344.08052 -344.08052 0.094847325 0.14294215 0.22847116 -0.086871333 -344.08052 0 8800 -344.08052 -344.08052 0.0055666459 0.015306771 0.056860871 -0.055467705 -344.08052 0 8900 -344.08052 -344.08052 0.0022360003 -0.002217386 0.0069101194 0.0020152677 -344.08052 0 9000 -344.08052 -344.08052 -0.00012929387 -0.0012622426 0.0012469726 -0.00037261163 -344.08052 0 9100 -344.08052 -344.08052 3.1688241e-07 -1.1903453e-05 1.4003256e-05 -1.1491557e-06 -344.08052 0 9136 -344.08052 -344.08052 1.202326e-07 2.6851755e-06 1.8392183e-07 -2.5083995e-06 -344.08052 0 Loop time of 0.685205 on 1 procs for 608 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.080490655 -344.080515253 -344.080515253 Force two-norm initial, final = 0.105752 5.08779e-09 Force max component initial, final = 0.0812701 3.32032e-09 Final line search alpha, max atom move = 1 3.32032e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5587 | 0.5587 | 0.5587 | 0.0 | 81.54 Neigh | 0.0064356 | 0.0064356 | 0.0064356 | 0.0 | 0.94 Comm | 0.040106 | 0.040106 | 0.040106 | 0.0 | 5.85 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.10 Other | | 0.07914 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 9136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9136 -344.07566 -344.07566 33.910883 -20.432891 69.031059 53.134481 -344.07566 0 9200 -344.07568 -344.07568 -0.27375146 -0.12711121 -0.2488773 -0.44526587 -344.07568 0 9300 -344.07568 -344.07568 0.10639756 -0.35552032 0.16120899 0.513504 -344.07568 0 9400 -344.07568 -344.07568 0.077187509 0.087275598 0.083240579 0.061046352 -344.07568 0 9500 -344.07568 -344.07568 0.013491994 0.048068023 0.015476359 -0.023068399 -344.07568 0 9600 -344.07568 -344.07568 0.00078885573 0.001096688 0.0020487842 -0.00077890495 -344.07568 0 9629 -344.07568 -344.07568 -0.00013582117 -0.00014790672 -0.00019373977 -6.5817021e-05 -344.07568 0 Loop time of 0.291895 on 1 procs for 493 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.075655914 -344.075683965 -344.075683965 Force two-norm initial, final = 0.112102 5.73301e-07 Force max component initial, final = 0.085355 2.39547e-07 Final line search alpha, max atom move = 1 2.39547e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22886 | 0.22886 | 0.22886 | 0.0 | 78.40 Neigh | 0.0096967 | 0.0096967 | 0.0096967 | 0.0 | 3.32 Comm | 0.0087533 | 0.0087533 | 0.0087533 | 0.0 | 3.00 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.04 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.15 Other | | 0.04403 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 9629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9629 -344.07031 -344.07031 37.018988 -18.834666 72.185999 57.705631 -344.07031 0 9700 -344.07034 -344.07034 0.17477804 0.14489461 0.50081959 -0.12138007 -344.07034 0 9800 -344.07034 -344.07034 0.21707261 0.0018951978 0.56068643 0.088636201 -344.07034 0 9900 -344.07034 -344.07034 0.0076925555 -0.0031697137 0.01643888 0.0098085001 -344.07034 0 10000 -344.07034 -344.07034 -0.0008999374 -0.00085733085 -0.00085837641 -0.00098410493 -344.07034 0 10100 -344.07034 -344.07034 -5.8401973e-10 1.6098834e-08 9.0756696e-09 -2.6926562e-08 -344.07034 0 10200 -344.07034 -344.07034 1.2079106e-09 -2.3942517e-09 -8.2131727e-11 6.1001154e-09 -344.07034 0 10266 -344.07034 -344.07034 1.5935088e-08 3.3040459e-08 4.8643673e-09 9.900436e-09 -344.07034 0 Loop time of 0.588105 on 1 procs for 637 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.070305717 -344.070337253 -344.070337253 Force two-norm initial, final = 0.118218 4.33277e-11 Force max component initial, final = 0.0892586 4.08582e-11 Final line search alpha, max atom move = 1 4.08582e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50702 | 0.50702 | 0.50702 | 0.0 | 86.21 Neigh | 0.0043154 | 0.0043154 | 0.0043154 | 0.0 | 0.73 Comm | 0.010588 | 0.010588 | 0.010588 | 0.0 | 1.80 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.10 Other | | 0.06545 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 10266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10266 -344.06445 -344.06445 39.972079 -17.236249 75.204403 61.948082 -344.06445 0 10300 -344.06449 -344.06449 -0.65261113 -3.2856573 -0.26189336 1.5897173 -344.06449 0 10400 -344.06449 -344.06449 -0.34982066 -0.23187565 -0.49212954 -0.32545678 -344.06449 0 10500 -344.06449 -344.06449 -0.0046490384 -0.007768857 0.020121795 -0.026300053 -344.06449 0 10600 -344.06449 -344.06449 -0.00080217144 -0.00015825257 -0.00063442365 -0.0016138381 -344.06449 0 10700 -344.06449 -344.06449 1.4943101e-06 1.8456089e-06 9.2857543e-07 1.7087461e-06 -344.06449 0 10798 -344.06449 -344.06449 -1.9649907e-09 -7.3606698e-09 9.5742559e-09 -8.1085582e-09 -344.06449 0 Loop time of 0.472508 on 1 procs for 532 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.064452999 -344.064487991 -344.064487991 Force two-norm initial, final = 0.124069 2.18732e-11 Force max component initial, final = 0.0929937 1.18387e-11 Final line search alpha, max atom move = 1 1.18387e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36752 | 0.36752 | 0.36752 | 0.0 | 77.78 Neigh | 0.0037248 | 0.0037248 | 0.0037248 | 0.0 | 0.79 Comm | 0.017299 | 0.017299 | 0.017299 | 0.0 | 3.66 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.10 Other | | 0.0834 | | | 17.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 10798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10798 -344.05811 -344.05811 42.783591 -15.627886 78.095079 65.883582 -344.05811 0 10800 -344.05812 -344.05812 -12.710205 -10.862821 -7.9800722 -19.287721 -344.05812 0 10900 -344.05815 -344.05815 0.063593533 0.044931699 -0.061615831 0.20746473 -344.05815 0 11000 -344.05815 -344.05815 -0.012079983 0.0030330148 -0.032267769 -0.0070051962 -344.05815 0 11100 -344.05815 -344.05815 -0.0014010617 -0.0033415664 0.00080732869 -0.0016689474 -344.05815 0 11200 -344.05815 -344.05815 -1.5663184e-06 -3.4102077e-05 -8.874795e-06 3.8277917e-05 -344.05815 0 11300 -344.05815 -344.05815 -2.7803433e-09 -8.4955949e-10 1.3355366e-08 -2.0846836e-08 -344.05815 0 11347 -344.05815 -344.05815 -1.2366919e-10 5.659762e-10 1.5456629e-09 -2.4826467e-09 -344.05815 0 Loop time of 0.326158 on 1 procs for 549 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.058112256 -344.058150568 -344.058150568 Force two-norm initial, final = 0.129648 4.40204e-12 Force max component initial, final = 0.0965714 3.07003e-12 Final line search alpha, max atom move = 1 3.07003e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26706 | 0.26706 | 0.26706 | 0.0 | 81.88 Neigh | 0.005862 | 0.005862 | 0.005862 | 0.0 | 1.80 Comm | 0.023424 | 0.023424 | 0.023424 | 0.0 | 7.18 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.04 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.14 Other | | 0.02925 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 11347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11347 -344.0513 -344.0513 45.466241 -14.00027 80.86687 69.532123 -344.0513 0 11400 -344.05134 -344.05134 -0.76559183 0.35690347 -1.9256212 -0.72805773 -344.05134 0 11500 -344.05134 -344.05134 -0.1189885 -0.10676156 -0.11367101 -0.13653293 -344.05134 0 11600 -344.05134 -344.05134 -0.068224078 -0.064974391 -0.059243006 -0.080454836 -344.05134 0 11700 -344.05134 -344.05134 3.2322072e-08 -1.677268e-05 1.3050774e-05 3.8188727e-06 -344.05134 0 11800 -344.05134 -344.05134 -1.655334e-09 -6.4064246e-09 7.6002392e-09 -6.1598166e-09 -344.05134 0 11900 -344.05134 -344.05134 7.0218062e-09 6.2326891e-09 6.6201877e-09 8.212542e-09 -344.05134 0 11908 -344.05134 -344.05134 -4.0476017e-09 -2.8683035e-09 -3.2157313e-09 -6.0587704e-09 -344.05134 0 Loop time of 0.271342 on 1 procs for 561 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.051299268 -344.051340942 -344.051340942 Force two-norm initial, final = 0.134955 1.07772e-11 Force max component initial, final = 0.100002 7.49253e-12 Final line search alpha, max atom move = 1 7.49253e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2279 | 0.2279 | 0.2279 | 0.0 | 83.99 Neigh | 0.0061524 | 0.0061524 | 0.0061524 | 0.0 | 2.27 Comm | 0.0089264 | 0.0089264 | 0.0089264 | 0.0 | 3.29 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.04 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.17 Other | | 0.02779 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 11908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11908 -344.04403 -344.04403 48.031317 -12.345419 83.527418 72.911953 -344.04403 0 12000 -344.04408 -344.04408 -1.3168038 -0.31824037 -3.5542163 -0.077954834 -344.04408 0 12100 -344.04408 -344.04408 -0.070974278 -0.093612332 -0.060365239 -0.058945263 -344.04408 0 12179 -344.04408 -344.04408 0.050202577 0.072880338 0.039700504 0.038026889 -344.04408 0 Loop time of 0.154911 on 1 procs for 271 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.04403127 -344.04407613 -344.04407613 Force two-norm initial, final = 0.139997 0.000114202 Force max component initial, final = 0.103296 9.01375e-05 Final line search alpha, max atom move = 1 9.01375e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12571 | 0.12571 | 0.12571 | 0.0 | 81.15 Neigh | 0.0064943 | 0.0064943 | 0.0064943 | 0.0 | 4.19 Comm | 0.0053999 | 0.0053999 | 0.0053999 | 0.0 | 3.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.18 Other | | 0.017 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 12179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12179 -344.03633 -344.03633 50.539305 -10.583056 86.123524 76.077446 -344.03633 0 12200 -344.03637 -344.03637 -3.6527078 -2.5558491 -2.0375919 -6.3646825 -344.03637 0 12300 -344.03637 -344.03637 8.0271851e-05 0.014007076 -0.47226068 0.45849442 -344.03637 0 12400 -344.03637 -344.03637 0.039890551 0.080172237 0.094549956 -0.055050541 -344.03637 0 12500 -344.03637 -344.03637 0.048280195 0.037920395 0.03322154 0.073698651 -344.03637 0 12567 -344.03637 -344.03637 -0.0010963271 -0.00088624969 0.0012775257 -0.0036802574 -344.03637 0 Loop time of 0.284241 on 1 procs for 388 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.036326378 -344.036374276 -344.036374276 Force two-norm initial, final = 0.14484 1.50615e-05 Force max component initial, final = 0.106511 4.55152e-06 Final line search alpha, max atom move = 1 4.55152e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22678 | 0.22678 | 0.22678 | 0.0 | 79.79 Neigh | 0.017898 | 0.017898 | 0.017898 | 0.0 | 6.30 Comm | 0.0067012 | 0.0067012 | 0.0067012 | 0.0 | 2.36 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.11 Other | | 0.03245 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 12567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12567 -344.0282 -344.0282 52.848622 -8.9263095 88.544643 78.927531 -344.0282 0 12600 -344.02825 -344.02825 -2.0663859 0.19834732 -9.8384451 3.44094 -344.02825 0 12700 -344.02825 -344.02825 -0.87894823 -0.93315058 -1.6707135 -0.032980597 -344.02825 0 12800 -344.02825 -344.02825 -0.044853119 -0.026814857 -0.043586011 -0.064158488 -344.02825 0 12900 -344.02825 -344.02825 -0.0042386426 -0.0053021158 -0.0030014991 -0.0044123129 -344.02825 0 12959 -344.02825 -344.02825 0.0017655379 0.0033850553 0.0065224349 -0.0046108763 -344.02825 0 Loop time of 0.19191 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 = -344.028203629 -344.028254482 -344.028254482 Force two-norm initial, final = 0.149322 1.0799e-05 Force max component initial, final = 0.10951 8.06661e-06 Final line search alpha, max atom move = 1 8.06661e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15383 | 0.15383 | 0.15383 | 0.0 | 80.16 Neigh | 0.0065629 | 0.0065629 | 0.0065629 | 0.0 | 3.42 Comm | 0.0073984 | 0.0073984 | 0.0073984 | 0.0 | 3.86 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.05 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.21 Other | | 0.02363 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 12959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12959 -344.01968 -344.01968 55.123563 -7.1444319 90.918325 81.596795 -344.01968 0 13000 -344.01973 -344.01973 -0.54661405 0.065563341 0.002359672 -1.7077652 -344.01973 0 13100 -344.01974 -344.01974 -0.34934954 -0.29178979 -0.46251976 -0.29373907 -344.01974 0 13200 -344.01974 -344.01974 -0.098529446 -0.12635118 -0.23141834 0.062181187 -344.01974 0 13300 -344.01974 -344.01974 -0.12644635 -0.058927092 -0.18481716 -0.1355948 -344.01974 0 13400 -344.01974 -344.01974 3.4474197e-05 -0.027183997 0.012267844 0.015019576 -344.01974 0 13500 -344.01974 -344.01974 3.7558159e-05 -0.000443251 0.0013314654 -0.00077553994 -344.01974 0 Loop time of 0.300741 on 1 procs for 541 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.019683044 -344.019736704 -344.019736704 Force two-norm initial, final = 0.153634 2.36298e-06 Force max component initial, final = 0.11245 1.64676e-06 Final line search alpha, max atom move = 1 1.64676e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25272 | 0.25272 | 0.25272 | 0.0 | 84.03 Neigh | 0.0057635 | 0.0057635 | 0.0057635 | 0.0 | 1.92 Comm | 0.0098174 | 0.0098174 | 0.0098174 | 0.0 | 3.26 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.04 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.17 Other | | 0.03179 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13500 -344.01079 -344.01079 57.313696 -5.3182906 93.196488 84.062889 -344.01079 0 13600 -344.01084 -344.01084 0.7830324 0.34029258 1.5185282 0.49027644 -344.01084 0 13700 -344.01084 -344.01084 -0.0042020169 -0.071423756 0.0092037045 0.049614001 -344.01084 0 13800 -344.01084 -344.01084 -0.008440963 -0.025002618 0.027808442 -0.028128714 -344.01084 0 13900 -344.01084 -344.01084 2.7748519e-05 2.5493259e-05 1.5704789e-05 4.2047509e-05 -344.01084 0 13933 -344.01084 -344.01084 -2.377236e-06 -2.4051475e-05 -1.9539743e-05 3.645951e-05 -344.01084 0 Loop time of 0.183598 on 1 procs for 433 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.010785333 -344.01084167 -344.01084167 Force two-norm initial, final = 0.157723 7.86844e-08 Force max component initial, final = 0.115273 4.50968e-08 Final line search alpha, max atom move = 1 4.50968e-08 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14717 | 0.14717 | 0.14717 | 0.0 | 80.16 Neigh | 0.0066178 | 0.0066178 | 0.0066178 | 0.0 | 3.60 Comm | 0.0072339 | 0.0072339 | 0.0072339 | 0.0 | 3.94 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.05 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.21 Other | | 0.02209 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 13933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13933 -344.00153 -344.00153 59.433187 -3.4307169 95.398957 86.331319 -344.00153 0 14000 -344.00159 -344.00159 1.8745184 0.85725624 2.6443184 2.1219806 -344.00159 0 14100 -344.00159 -344.00159 -0.14356711 -0.15479968 -0.13468877 -0.14121289 -344.00159 0 14200 -344.00159 -344.00159 -0.019977195 -0.013521705 -0.020559515 -0.025850364 -344.00159 0 14300 -344.00159 -344.00159 -0.0017738692 -0.0058326926 0.0018387805 -0.0013276956 -344.00159 0 14400 -344.00159 -344.00159 3.2995192e-05 0.00011796038 -3.5901333e-05 1.6926527e-05 -344.00159 0 14408 -344.00159 -344.00159 0.00016881989 0.00022083036 0.00011361013 0.00017201917 -344.00159 0 Loop time of 0.259447 on 1 procs for 475 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.001531914 -344.001590803 -344.001590803 Force two-norm initial, final = 0.161609 3.78537e-07 Force max component initial, final = 0.118003 2.73179e-07 Final line search alpha, max atom move = 1 2.73179e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21642 | 0.21642 | 0.21642 | 0.0 | 83.42 Neigh | 0.006336 | 0.006336 | 0.006336 | 0.0 | 2.44 Comm | 0.0087121 | 0.0087121 | 0.0087121 | 0.0 | 3.36 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.04 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.18 Other | | 0.02741 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 14408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14408 -343.99194 -343.99194 61.487978 -1.4817547 97.528641 88.417048 -343.99194 0 14500 -343.99201 -343.99201 -1.0150077 -2.2844872 -1.6041192 0.84358343 -343.99201 0 14600 -343.99201 -343.99201 -0.15799382 -0.2506613 -0.077065351 -0.14625481 -343.99201 0 14700 -343.99201 -343.99201 -0.096778561 -0.12265329 -0.11773458 -0.049947807 -343.99201 0 14800 -343.99201 -343.99201 0.015838851 0.0089212839 -0.081963754 0.12055903 -343.99201 0 14900 -343.99201 -343.99201 -0.0025861382 0.0015541347 0.011480888 -0.020793437 -343.99201 0 15000 -343.99201 -343.99201 0.030439243 0.049602522 0.02913242 0.012582787 -343.99201 0 15100 -343.99201 -343.99201 0.00022264034 7.102741e-05 0.00039964388 0.00019724973 -343.99201 0 15200 -343.99201 -343.99201 -2.4708801e-07 -2.2313607e-07 -2.2156755e-07 -2.9656043e-07 -343.99201 0 15231 -343.99201 -343.99201 9.6926878e-09 -1.3396537e-08 9.0206302e-08 -4.7731701e-08 -343.99201 0 Loop time of 0.436413 on 1 procs for 823 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.991944835 -343.992006158 -343.992006158 Force two-norm initial, final = 0.165307 1.59951e-10 Force max component initial, final = 0.120643 1.11583e-10 Final line search alpha, max atom move = 1 1.11583e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35956 | 0.35956 | 0.35956 | 0.0 | 82.39 Neigh | 0.0057147 | 0.0057147 | 0.0057147 | 0.0 | 1.31 Comm | 0.014286 | 0.014286 | 0.014286 | 0.0 | 3.27 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.18 Other | | 0.0559 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 15231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15231 -343.98205 -343.98205 63.484543 0.53226873 99.58881 90.33255 -343.98205 0 15300 -343.98211 -343.98211 -0.58006359 -1.3779064 0.62399173 -0.98627613 -343.98211 0 15400 -343.98211 -343.98211 -0.39272782 -0.72038779 0.057622557 -0.51541822 -343.98211 0 15500 -343.98211 -343.98211 -0.080582323 -0.18861547 -0.059934988 0.0068034862 -343.98211 0 15600 -343.98211 -343.98211 -0.10867064 -0.12824893 -0.19031684 -0.0074461705 -343.98211 0 15700 -343.98211 -343.98211 -0.00022510098 -0.00044609947 -0.0013296415 0.0011004381 -343.98211 0 15800 -343.98211 -343.98211 5.1634417e-05 -3.6291893e-05 0.00010957423 8.1620912e-05 -343.98211 0 15900 -343.98211 -343.98211 -7.3713005e-09 -5.6502605e-08 3.8680575e-08 -4.2918711e-09 -343.98211 0 16000 -343.98211 -343.98211 -2.5598546e-09 -6.5314293e-09 -2.9208559e-10 -8.5604884e-10 -343.98211 0 16056 -343.98211 -343.98211 -5.5415028e-10 -2.2022907e-09 -4.0926532e-09 4.6324931e-09 -343.98211 0 Loop time of 0.498045 on 1 procs for 825 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.982046721 -343.982110369 -343.982110369 Force two-norm initial, final = 0.168832 8.39295e-12 Force max component initial, final = 0.123197 5.73079e-12 Final line search alpha, max atom move = 1 5.73079e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41378 | 0.41378 | 0.41378 | 0.0 | 83.08 Neigh | 0.011969 | 0.011969 | 0.011969 | 0.0 | 2.40 Comm | 0.025825 | 0.025825 | 0.025825 | 0.0 | 5.19 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.04 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.16 Other | | 0.0455 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 16056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16056 -343.97186 -343.97186 65.430075 2.6156586 101.58459 92.089979 -343.97186 0 16100 -343.97192 -343.97192 0.31026069 1.0429638 -0.5187199 0.40653816 -343.97192 0 16200 -343.97193 -343.97193 0.31507222 0.29440149 0.37302198 0.27779321 -343.97193 0 16300 -343.97193 -343.97193 -0.10972621 -0.032847117 -0.15761829 -0.13871322 -343.97193 0 16400 -343.97193 -343.97193 -0.029350828 -0.045206762 -0.072593427 0.029747705 -343.97193 0 16500 -343.97193 -343.97193 -0.00068370956 0.0042589333 0.0036160699 -0.0099261319 -343.97193 0 16600 -343.97193 -343.97193 -6.8639015e-05 -6.000511e-05 -5.2064611e-05 -9.3847324e-05 -343.97193 0 16700 -343.97193 -343.97193 4.3518628e-08 -7.6376621e-07 8.7200006e-07 2.2322043e-08 -343.97193 0 16800 -343.97193 -343.97193 7.0026261e-09 1.8361455e-09 7.1684347e-09 1.2003298e-08 -343.97193 0 16900 -343.97193 -343.97193 1.3731211e-09 5.5123343e-10 1.9127886e-09 1.6553412e-09 -343.97193 0 16990 -343.97193 -343.97193 1.4037293e-09 6.9695542e-10 -1.1694133e-10 3.6311738e-09 -343.97193 0 Loop time of 0.847571 on 1 procs for 934 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.971860737 -343.971926612 -343.971926612 Force two-norm initial, final = 0.1722 4.73715e-12 Force max component initial, final = 0.125672 4.49231e-12 Final line search alpha, max atom move = 1 4.49231e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74992 | 0.74992 | 0.74992 | 0.0 | 88.48 Neigh | 0.0054581 | 0.0054581 | 0.0054581 | 0.0 | 0.64 Comm | 0.023735 | 0.023735 | 0.023735 | 0.0 | 2.80 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.11 Other | | 0.06738 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 25 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 : 16990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16990 -343.96141 -343.96141 67.330811 4.7714925 103.52042 93.700517 -343.96141 0 17000 -343.96146 -343.96146 -6.7382036 -7.1471681 -7.0262112 -6.0412314 -343.96146 0 17100 -343.96148 -343.96148 -0.073222957 0.011480591 -0.84197061 0.61082115 -343.96148 0 17200 -343.96148 -343.96148 -0.094793994 -0.22028585 -0.021369452 -0.042726683 -343.96148 0 17300 -343.96148 -343.96148 -0.0074537434 -0.012449544 -0.0053207457 -0.0045909404 -343.96148 0 17400 -343.96148 -343.96148 0.00015669985 0.00072287095 0.00035898436 -0.00061175575 -343.96148 0 17500 -343.96148 -343.96148 1.0273515e-07 1.8059281e-07 7.5627174e-08 5.1985463e-08 -343.96148 0 17557 -343.96148 -343.96148 -2.2753125e-09 -3.3959767e-09 -2.6731817e-09 -7.5677906e-10 -343.96148 0 Loop time of 0.394903 on 1 procs for 567 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.961410549 -343.961478567 -343.961478567 Force two-norm initial, final = 0.175426 7.18728e-12 Force max component initial, final = 0.128074 4.20186e-12 Final line search alpha, max atom move = 1 4.20186e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31904 | 0.31904 | 0.31904 | 0.0 | 80.79 Neigh | 0.016926 | 0.016926 | 0.016926 | 0.0 | 4.29 Comm | 0.0098441 | 0.0098441 | 0.0098441 | 0.0 | 2.49 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.04 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.14 Other | | 0.04841 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17557 -343.95072 -343.95072 69.1929 7.002798 105.40069 95.175214 -343.95072 0 17600 -343.95079 -343.95079 -1.4064392 1.1159763 -1.1882216 -4.1470722 -343.95079 0 17700 -343.95079 -343.95079 -0.072825489 -0.24260841 -0.0090527511 0.033184689 -343.95079 0 17800 -343.95079 -343.95079 -0.059239683 -0.12677691 -0.024454852 -0.026487284 -343.95079 0 17871 -343.95079 -343.95079 0.0031758152 0.0025159885 0.0048435304 0.0021679268 -343.95079 0 Loop time of 0.214427 on 1 procs for 314 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.950720303 -343.950790393 -343.950790393 Force two-norm initial, final = 0.178527 1.09264e-05 Force max component initial, final = 0.130407 5.99262e-06 Final line search alpha, max atom move = 1 5.99262e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14964 | 0.14964 | 0.14964 | 0.0 | 69.79 Neigh | 0.0082719 | 0.0082719 | 0.0082719 | 0.0 | 3.86 Comm | 0.0091057 | 0.0091057 | 0.0091057 | 0.0 | 4.25 Output | 0.0016868 | 0.0016868 | 0.0016868 | 0.0 | 0.79 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.27 Other | | 0.04515 | | | 21.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17871 -343.93981 -343.93981 71.025429 9.3148718 107.23441 96.527011 -343.93981 0 17900 -343.93988 -343.93988 -5.7028333 -17.76694 -0.74675691 1.4051972 -343.93988 0 18000 -343.93989 -343.93989 -0.016552377 -0.10081773 -0.048897956 0.10005856 -343.93989 0 18100 -343.93989 -343.93989 -0.065598718 -0.070878849 0.0044130857 -0.13033039 -343.93989 0 18200 -343.93989 -343.93989 0.0033687324 0.0030295987 0.003483055 0.0035935436 -343.93989 0 18300 -343.93989 -343.93989 1.8195345e-07 7.5715408e-06 4.1366043e-06 -1.1162285e-05 -343.93989 0 18306 -343.93989 -343.93989 -1.3181046e-05 6.1655391e-07 1.1466475e-06 -4.1306339e-05 -343.93989 0 Loop time of 0.349006 on 1 procs for 435 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.939814605 -343.939886712 -343.939886712 Force two-norm initial, final = 0.181525 5.12456e-08 Force max component initial, final = 0.132684 5.11107e-08 Final line search alpha, max atom move = 1 5.11107e-08 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28286 | 0.28286 | 0.28286 | 0.0 | 81.05 Neigh | 0.020641 | 0.020641 | 0.020641 | 0.0 | 5.91 Comm | 0.0088918 | 0.0088918 | 0.0088918 | 0.0 | 2.55 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.13 Other | | 0.03609 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 18306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18306 -343.92872 -343.92872 72.824695 11.702757 109.01115 97.76018 -343.92872 0 18400 -343.92879 -343.92879 1.8746563 3.5787423 0.38107293 1.6641537 -343.92879 0 18500 -343.92879 -343.92879 0.28380738 0.20058865 0.29625663 0.35457687 -343.92879 0 18600 -343.92879 -343.92879 0.59334862 0.93817676 0.48038238 0.36148673 -343.92879 0 18700 -343.92879 -343.92879 -0.011144574 0.0066586577 -0.0057225297 -0.034369849 -343.92879 0 18718 -343.92879 -343.92879 -0.0039370878 -0.026567614 0.0047860207 0.0099703296 -343.92879 0 Loop time of 0.215415 on 1 procs for 412 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 = -343.928718511 -343.928792597 -343.928792597 Force two-norm initial, final = 0.184418 5.72493e-05 Force max component initial, final = 0.13489 3.28777e-05 Final line search alpha, max atom move = 1 3.28777e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.171 | 0.171 | 0.171 | 0.0 | 79.38 Neigh | 0.0090237 | 0.0090237 | 0.0090237 | 0.0 | 4.19 Comm | 0.0082796 | 0.0082796 | 0.0082796 | 0.0 | 3.84 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.19 Other | | 0.02663 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18718 -343.91746 -343.91746 74.051696 13.557991 110.13229 98.464805 -343.91746 0 18800 -343.91753 -343.91753 -4.8251489 -7.3024769 -0.50839692 -6.6645728 -343.91753 0 18900 -343.91753 -343.91753 0.0002099966 -0.066643374 0.06474482 0.0025285437 -343.91753 0 19000 -343.91753 -343.91753 0.013562564 0.0029594411 0.022812274 0.014915978 -343.91753 0 19100 -343.91753 -343.91753 0.0043993249 -0.006639196 -0.0011593691 0.02099654 -343.91753 0 19189 -343.91753 -343.91753 1.2989677e-05 2.1139678e-05 1.678934e-05 1.0400116e-06 -343.91753 0 Loop time of 0.218972 on 1 procs for 471 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 = -343.917458201 -343.917533765 -343.917533765 Force two-norm initial, final = 0.186236 4.2187e-08 Force max component initial, final = 0.136285 2.61621e-08 Final line search alpha, max atom move = 1 2.61621e-08 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17217 | 0.17217 | 0.17217 | 0.0 | 78.63 Neigh | 0.01109 | 0.01109 | 0.01109 | 0.0 | 5.06 Comm | 0.0087132 | 0.0087132 | 0.0087132 | 0.0 | 3.98 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.19 Other | | 0.02651 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19189 -343.90607 -343.90607 72.673002 12.793244 108.25354 96.972221 -343.90607 0 19200 -343.90613 -343.90613 -18.848259 2.160177 -38.160038 -20.544916 -343.90613 0 19300 -343.90614 -343.90614 0.35575462 0.26339823 1.3514126 -0.54754694 -343.90614 0 19400 -343.90614 -343.90614 0.052072894 0.012886144 -0.029614798 0.17294734 -343.90614 0 19500 -343.90614 -343.90614 0.002572447 -0.0030126844 0.0050541126 0.0056759129 -343.90614 0 19566 -343.90614 -343.90614 4.0415038e-05 -0.00076734963 0.00095362364 -6.5028891e-05 -343.90614 0 Loop time of 0.181412 on 1 procs for 377 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 = -343.906070841 -343.906144424 -343.906144424 Force two-norm initial, final = 0.183153 1.53204e-06 Force max component initial, final = 0.133968 1.18015e-06 Final line search alpha, max atom move = 1 1.18015e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14267 | 0.14267 | 0.14267 | 0.0 | 78.65 Neigh | 0.0089793 | 0.0089793 | 0.0089793 | 0.0 | 4.95 Comm | 0.00717 | 0.00717 | 0.00717 | 0.0 | 3.95 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.05 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.18 Other | | 0.02216 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19566 -343.8946 -343.8946 70.751454 11.585232 105.70825 94.960879 -343.8946 0 19600 -343.89467 -343.89467 2.0867883 6.3838604 10.921178 -11.044674 -343.89467 0 19700 -343.89467 -343.89467 -0.1216241 0.019343294 -0.16041836 -0.22379722 -343.89467 0 19800 -343.89467 -343.89467 -0.10673165 0.030187368 -0.086340491 -0.26404183 -343.89467 0 19900 -343.89467 -343.89467 -0.13686998 -0.28990763 0.071020836 -0.19172315 -343.89467 0 20000 -343.89467 -343.89467 0.040610369 0.085220565 0.026025615 0.010584928 -343.89467 0 20100 -343.89467 -343.89467 -0.00031491664 -0.0004082241 -0.00027510284 -0.00026142298 -343.89467 0 20200 -343.89467 -343.89467 6.6900158e-05 7.1755946e-05 8.9478802e-05 3.9465726e-05 -343.89467 0 20225 -343.89467 -343.89467 1.099625e-06 4.5152512e-06 1.3689635e-06 -2.5853398e-06 -343.89467 0 Loop time of 0.290838 on 1 procs for 659 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 = -343.894598989 -343.894669902 -343.894669902 Force two-norm initial, final = 0.178976 9.767e-09 Force max component initial, final = 0.130826 5.58867e-09 Final line search alpha, max atom move = 1 5.58867e-09 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23471 | 0.23471 | 0.23471 | 0.0 | 80.70 Neigh | 0.0078623 | 0.0078623 | 0.0078623 | 0.0 | 2.70 Comm | 0.011351 | 0.011351 | 0.011351 | 0.0 | 3.90 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.04 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.19 Other | | 0.03627 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 20225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20225 -343.88309 -343.88309 68.882831 10.595289 103.15469 92.89851 -343.88309 0 20300 -343.88316 -343.88316 -2.4993585 -0.34024584 -5.1446592 -2.0131704 -343.88316 0 20400 -343.88316 -343.88316 -0.10005622 -0.14491216 0.20601634 -0.36127285 -343.88316 0 20500 -343.88316 -343.88316 0.0081805661 0.045620086 -0.0046842805 -0.016394107 -343.88316 0 20597 -343.88316 -343.88316 -0.010740516 -0.0071950426 -0.016016917 -0.0090095893 -343.88316 0 Loop time of 0.30019 on 1 procs for 372 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.883087951 -343.883156297 -343.883156297 Force two-norm initial, final = 0.174783 2.79701e-05 Force max component initial, final = 0.127674 1.9824e-05 Final line search alpha, max atom move = 1 1.9824e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26708 | 0.26708 | 0.26708 | 0.0 | 88.97 Neigh | 0.0059032 | 0.0059032 | 0.0059032 | 0.0 | 1.97 Comm | 0.0064864 | 0.0064864 | 0.0064864 | 0.0 | 2.16 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.12 Other | | 0.02031 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 20597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20597 -343.87158 -343.87158 67.058247 9.8119437 100.58073 90.782072 -343.87158 0 20600 -343.87159 -343.87159 11.041569 12.787004 11.5432 8.7945009 -343.87159 0 20700 -343.87165 -343.87165 -0.67522958 0.094209 -2.1071569 -0.012740829 -343.87165 0 20800 -343.87165 -343.87165 -0.59995464 -0.72230367 -0.96993334 -0.10762691 -343.87165 0 20900 -343.87165 -343.87165 -0.43554346 -0.2741589 -0.44054178 -0.59192972 -343.87165 0 21000 -343.87165 -343.87165 0.0080633302 -0.11621081 0.1406625 -0.00026170681 -343.87165 0 21100 -343.87165 -343.87165 0.011785675 0.0052420416 0.04282713 -0.012712148 -343.87165 0 21200 -343.87165 -343.87165 0.0041421984 0.0037241217 0.0041270282 0.0045754452 -343.87165 0 21300 -343.87165 -343.87165 0.00054647171 -0.0042257348 0.0041379956 0.0017271543 -343.87165 0 21358 -343.87165 -343.87165 5.6483187e-06 0.00011001473 -0.00010980847 1.6738702e-05 -343.87165 0 Loop time of 0.447848 on 1 procs for 761 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.871583793 -343.871649705 -343.871649705 Force two-norm initial, final = 0.170556 8.24948e-07 Force max component initial, final = 0.124495 1.99157e-07 Final line search alpha, max atom move = 1 1.99157e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35044 | 0.35044 | 0.35044 | 0.0 | 78.25 Neigh | 0.033756 | 0.033756 | 0.033756 | 0.0 | 7.54 Comm | 0.014616 | 0.014616 | 0.014616 | 0.0 | 3.26 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.04 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.16 Other | | 0.04813 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 21358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21358 -343.86013 -343.86013 65.311239 9.25605 98.034069 88.643597 -343.86013 0 21400 -343.86019 -343.86019 -12.709791 -12.325228 -11.596676 -14.207468 -343.86019 0 21500 -343.8602 -343.8602 0.05370322 0.064699083 0.055344944 0.041065633 -343.8602 0 21600 -343.8602 -343.8602 -0.055314492 -0.03413576 -0.042063507 -0.089744209 -343.8602 0 21700 -343.8602 -343.8602 -0.025550699 -0.013894429 -0.0081564515 -0.054601217 -343.8602 0 21800 -343.8602 -343.8602 -0.077138676 0.012533472 -0.075575919 -0.16837358 -343.8602 0 21900 -343.8602 -343.8602 0.00011390816 -0.0015183223 0.0023665146 -0.00050646778 -343.8602 0 22000 -343.8602 -343.8602 6.2296114e-05 0.00012366806 0.00034291836 -0.00027969808 -343.8602 0 22100 -343.8602 -343.8602 5.9125933e-08 2.9357315e-07 1.5595075e-07 -2.721461e-07 -343.8602 0 22200 -343.8602 -343.8602 -1.6296246e-10 -1.6531313e-08 4.6222805e-09 1.1420145e-08 -343.8602 0 22233 -343.8602 -343.8602 -1.1053943e-09 -1.5777939e-09 -1.3199685e-09 -4.1842054e-10 -343.8602 0 Loop time of 0.774883 on 1 procs for 875 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.86013267 -343.860196247 -343.860196247 Force two-norm initial, final = 0.166364 3.49131e-12 Force max component initial, final = 0.12135 1.95322e-12 Final line search alpha, max atom move = 1 1.95322e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63861 | 0.63861 | 0.63861 | 0.0 | 82.41 Neigh | 0.0078242 | 0.0078242 | 0.0078242 | 0.0 | 1.01 Comm | 0.062757 | 0.062757 | 0.062757 | 0.0 | 8.10 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.11 Other | | 0.06471 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 22233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22233 -343.84878 -343.84878 63.610928 8.9032694 95.467512 86.462002 -343.84878 0 22300 -343.84884 -343.84884 2.159251 -0.3061551 6.5868057 0.19710233 -343.84884 0 22400 -343.84884 -343.84884 -0.92885998 -1.0301789 -1.4729183 -0.28348272 -343.84884 0 22500 -343.84884 -343.84884 0.021287188 -0.20864614 -0.030239038 0.30274674 -343.84884 0 22600 -343.84884 -343.84884 -0.010786255 0.019942904 -0.019313343 -0.032988328 -343.84884 0 22700 -343.84884 -343.84884 -4.3489671e-05 0.00037862634 -0.000699682 0.00019058664 -343.84884 0 22800 -343.84884 -343.84884 -1.4363007e-05 -5.0586813e-06 -3.6319377e-05 -1.7109617e-06 -343.84884 0 22900 -343.84884 -343.84884 3.0785371e-09 1.4310821e-09 6.6660356e-09 1.1384938e-09 -343.84884 0 23000 -343.84884 -343.84884 1.3322291e-10 -1.9470242e-09 6.3163891e-09 -3.9696962e-09 -343.84884 0 23015 -343.84884 -343.84884 -6.5135433e-10 -6.6795141e-10 -3.755577e-09 2.4694655e-09 -343.84884 0 Loop time of 0.71916 on 1 procs for 782 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.84878069 -343.848842099 -343.848842099 Force two-norm initial, final = 0.162143 1.64361e-11 Force max component initial, final = 0.11818 4.64905e-12 Final line search alpha, max atom move = 1 4.64905e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61699 | 0.61699 | 0.61699 | 0.0 | 85.79 Neigh | 0.0066726 | 0.0066726 | 0.0066726 | 0.0 | 0.93 Comm | 0.01379 | 0.01379 | 0.01379 | 0.0 | 1.92 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.11 Other | | 0.08079 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 23015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23015 -343.83758 -343.83758 60.798382 7.5024265 91.571824 83.320896 -343.83758 0 23100 -343.83763 -343.83763 -9.298182 -13.329783 -5.9037774 -8.6609858 -343.83763 0 23200 -343.83763 -343.83763 -0.072760074 0.021054903 -0.12300053 -0.1163346 -343.83763 0 23300 -343.83763 -343.83763 -0.11608791 -0.18347798 0.11972718 -0.28451294 -343.83763 0 23400 -343.83763 -343.83763 -0.02061427 0.050109665 -0.052825831 -0.059126643 -343.83763 0 23411 -343.83763 -343.83763 -0.00054001012 -0.018116122 0.054302172 -0.03780608 -343.83763 0 Loop time of 0.371359 on 1 procs for 396 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.837576317 -343.837634481 -343.837634481 Force two-norm initial, final = 0.155795 9.03894e-05 Force max component initial, final = 0.113364 6.72249e-05 Final line search alpha, max atom move = 1 6.72249e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30046 | 0.30046 | 0.30046 | 0.0 | 80.91 Neigh | 0.0081561 | 0.0081561 | 0.0081561 | 0.0 | 2.20 Comm | 0.023502 | 0.023502 | 0.023502 | 0.0 | 6.33 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.03 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.10 Other | | 0.03877 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 23411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23411 -343.82658 -343.82658 55.664669 3.7771069 85.010771 78.206128 -343.82658 0 23500 -343.82663 -343.82663 -6.647386 -6.741497 -9.5994883 -3.6011727 -343.82663 0 23600 -343.82663 -343.82663 -0.10576571 -0.26443979 -0.29850295 0.24564561 -343.82663 0 23700 -343.82663 -343.82663 0.13240297 0.21778845 0.049418466 0.130002 -343.82663 0 23800 -343.82663 -343.82663 -0.021198766 -0.023758712 -0.014377177 -0.025460408 -343.82663 0 23900 -343.82663 -343.82663 -0.00022197809 0.0006643794 -7.0595666e-05 -0.001259718 -343.82663 0 24000 -343.82663 -343.82663 -1.051485e-05 -1.0856095e-05 -1.2500704e-05 -8.1877502e-06 -343.82663 0 24100 -343.82663 -343.82663 -1.6039662e-07 -1.4940953e-07 -1.5838198e-07 -1.7339834e-07 -343.82663 0 24200 -343.82663 -343.82663 1.9621991e-09 3.6841993e-09 -2.0504445e-09 4.2528423e-09 -343.82663 0 24300 -343.82663 -343.82663 -5.0329889e-09 5.4989691e-10 -8.141184e-09 -7.5076798e-09 -343.82663 0 24358 -343.82663 -343.82663 1.5892928e-09 1.4165458e-09 2.8712928e-09 4.8003976e-10 -343.82663 0 Loop time of 0.471268 on 1 procs for 947 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.826580246 -343.826632184 -343.826632184 Force two-norm initial, final = 0.14518 4.18667e-12 Force max component initial, final = 0.105247 3.55479e-12 Final line search alpha, max atom move = 1 3.55479e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38908 | 0.38908 | 0.38908 | 0.0 | 82.56 Neigh | 0.0076704 | 0.0076704 | 0.0076704 | 0.0 | 1.63 Comm | 0.016946 | 0.016946 | 0.016946 | 0.0 | 3.60 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.04 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.19 Other | | 0.0565 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24358 -343.81586 -343.81586 50.467275 0.22242304 78.154714 73.024687 -343.81586 0 24400 -343.8159 -343.8159 1.1176926 0.0032968306 1.7787121 1.5710689 -343.8159 0 24500 -343.8159 -343.8159 -0.23697592 0.28888933 -0.24301822 -0.75679885 -343.8159 0 24600 -343.8159 -343.8159 -0.012968909 0.018343514 -0.0650662 0.0078159584 -343.8159 0 24700 -343.8159 -343.8159 -0.032538982 -0.10330998 -0.094886301 0.10057933 -343.8159 0 24800 -343.8159 -343.8159 -0.002017152 -0.0049572528 0.00046659963 -0.0015608028 -343.8159 0 24900 -343.8159 -343.8159 0.00024140564 0.00022294289 0.00015155033 0.00034972371 -343.8159 0 25000 -343.8159 -343.8159 3.9273598e-08 4.0005273e-06 -3.4218048e-06 -4.6090175e-07 -343.8159 0 25100 -343.8159 -343.8159 3.4824135e-09 4.3838234e-10 -3.365154e-09 1.3374012e-08 -343.8159 0 25200 -343.8159 -343.8159 4.1248795e-10 2.6935327e-09 -8.1050063e-09 6.6489374e-09 -343.8159 0 25265 -343.8159 -343.8159 -1.9076821e-09 -2.7703269e-09 -1.1698946e-09 -1.7828248e-09 -343.8159 0 Loop time of 0.530803 on 1 procs for 907 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.81585565 -343.815901428 -343.815901428 Force two-norm initial, final = 0.134368 5.04662e-12 Force max component initial, final = 0.0967641 3.43023e-12 Final line search alpha, max atom move = 1 3.43023e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45828 | 0.45828 | 0.45828 | 0.0 | 86.34 Neigh | 0.0063872 | 0.0063872 | 0.0063872 | 0.0 | 1.20 Comm | 0.015257 | 0.015257 | 0.015257 | 0.0 | 2.87 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.03 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.14 Other | | 0.04997 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25265 -343.80547 -343.80547 45.38322 -3.0267611 71.368553 67.807869 -343.80547 0 25300 -343.80551 -343.80551 -5.5561734 -11.423187 -2.5186403 -2.7266928 -343.80551 0 25400 -343.80551 -343.80551 0.22469497 0.53563876 0.0080176788 0.13042847 -343.80551 0 25500 -343.80551 -343.80551 0.0019335704 -0.26985357 0.085774902 0.18987938 -343.80551 0 25600 -343.80551 -343.80551 0.0017283538 0.0070915523 0.06830687 -0.07021336 -343.80551 0 25700 -343.80551 -343.80551 -0.0010864007 0.0027848413 -0.0040381781 -0.0020058653 -343.80551 0 25800 -343.80551 -343.80551 -2.0022588e-06 -0.00088679811 -0.00023430413 0.0011150955 -343.80551 0 25900 -343.80551 -343.80551 0.00089702784 0.00047220768 0.0012046853 0.0010141905 -343.80551 0 25909 -343.80551 -343.80551 0.00053760864 -0.00023295052 0.00057141748 0.001274359 -343.80551 0 Loop time of 0.412119 on 1 procs for 644 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.805468445 -343.805508363 -343.805508363 Force two-norm initial, final = 0.123731 1.81068e-06 Force max component initial, final = 0.0883664 1.5779e-06 Final line search alpha, max atom move = 1 1.5779e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34257 | 0.34257 | 0.34257 | 0.0 | 83.12 Neigh | 0.0060058 | 0.0060058 | 0.0060058 | 0.0 | 1.46 Comm | 0.011735 | 0.011735 | 0.011735 | 0.0 | 2.85 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.03 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.15 Other | | 0.05108 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 25909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25909 -343.79548 -343.79548 40.409934 -5.9588221 64.594818 62.593806 -343.79548 0 26000 -343.79552 -343.79552 -3.6373776 1.7694016 -3.8943931 -8.7871412 -343.79552 0 26100 -343.79552 -343.79552 0.12423649 0.32963127 0.37467272 -0.33159453 -343.79552 0 26200 -343.79552 -343.79552 -0.17190063 -0.064412438 -0.17278899 -0.27850045 -343.79552 0 26300 -343.79552 -343.79552 -0.026661723 -0.053323796 0.024218623 -0.050879995 -343.79552 0 26330 -343.79552 -343.79552 0.0001202219 0.041942973 -0.0061190729 -0.035463235 -343.79552 0 Loop time of 0.339767 on 1 procs for 421 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.795484602 -343.795518992 -343.795518992 Force two-norm initial, final = 0.113246 7.01792e-05 Force max component initial, final = 0.0799829 5.19383e-05 Final line search alpha, max atom move = 1 5.19383e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29857 | 0.29857 | 0.29857 | 0.0 | 87.87 Neigh | 0.0049846 | 0.0049846 | 0.0049846 | 0.0 | 1.47 Comm | 0.0081794 | 0.0081794 | 0.0081794 | 0.0 | 2.41 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.12 Other | | 0.02755 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 26330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26330 -343.78597 -343.78597 35.541293 -8.5379273 57.820851 57.340956 -343.78597 0 26400 -343.786 -343.786 -0.4493393 -0.45302417 -0.028142434 -0.8668513 -343.786 0 26500 -343.786 -343.786 0.026288053 0.0099502408 0.15349048 -0.084576562 -343.786 0 26600 -343.786 -343.786 0.10770789 0.11772701 0.019961788 0.18543488 -343.786 0 26700 -343.786 -343.786 0.026309157 0.00092795749 0.027639498 0.050360014 -343.786 0 26800 -343.786 -343.786 -0.0041404586 -0.034171164 0.002508859 0.019240929 -343.786 0 26900 -343.786 -343.786 2.0273397e-05 1.907517e-05 1.1957351e-05 2.9787671e-05 -343.786 0 27000 -343.786 -343.786 -3.5728656e-08 -7.1921051e-08 -7.5752862e-08 4.0487946e-08 -343.786 0 27100 -343.786 -343.786 -1.4526989e-08 -6.9889911e-09 -2.9848162e-08 -6.7438127e-09 -343.786 0 27200 -343.786 -343.786 7.1141566e-09 9.031159e-09 5.7789396e-09 6.5323713e-09 -343.786 0 27286 -343.786 -343.786 1.6434225e-09 2.1956944e-09 3.5425265e-09 -8.0795349e-10 -343.786 0 Loop time of 0.856005 on 1 procs for 956 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.78597002 -343.785999236 -343.785999236 Force two-norm initial, final = 0.102863 6.32599e-12 Force max component initial, final = 0.0715981 4.38661e-12 Final line search alpha, max atom move = 1 4.38661e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71593 | 0.71593 | 0.71593 | 0.0 | 83.64 Neigh | 0.016914 | 0.016914 | 0.016914 | 0.0 | 1.98 Comm | 0.024046 | 0.024046 | 0.024046 | 0.0 | 2.81 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.10 Other | | 0.09809 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 27286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27286 -343.77699 -343.77699 30.773955 -10.896734 51.061864 52.156735 -343.77699 0 27300 -343.77701 -343.77701 14.829343 34.383322 9.7502683 0.35443874 -343.77701 0 27400 -343.77701 -343.77701 -0.059690091 -0.035335403 0.074119269 -0.21785414 -343.77701 0 27500 -343.77702 -343.77702 -0.010699716 0.090794448 -0.071964705 -0.050928892 -343.77702 0 27600 -343.77702 -343.77702 -0.0029717604 -0.0053321922 -0.00073732348 -0.0028457654 -343.77702 0 27700 -343.77702 -343.77702 -0.0001403357 -0.00078423397 0.00044254364 -7.9316784e-05 -343.77702 0 27800 -343.77702 -343.77702 -8.9325323e-10 1.1894451e-08 1.4035948e-08 -2.8610159e-08 -343.77702 0 27820 -343.77702 -343.77702 1.2391719e-08 4.8191212e-09 1.8207731e-08 1.4148305e-08 -343.77702 0 Loop time of 0.509876 on 1 procs for 534 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.776990604 -343.777015022 -343.777015022 Force two-norm initial, final = 0.0927113 5.39667e-11 Force max component initial, final = 0.0645867 2.25469e-11 Final line search alpha, max atom move = 1 2.25469e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42137 | 0.42137 | 0.42137 | 0.0 | 82.64 Neigh | 0.021392 | 0.021392 | 0.021392 | 0.0 | 4.20 Comm | 0.017934 | 0.017934 | 0.017934 | 0.0 | 3.52 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.10 Other | | 0.04854 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 27820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27820 -343.76861 -343.76861 26.101365 -12.916972 44.292104 46.928962 -343.76861 0 27900 -343.76863 -343.76863 0.58692328 0.078886595 0.39495622 1.286927 -343.76863 0 28000 -343.76863 -343.76863 -0.31178779 -0.23828418 -0.28076146 -0.41631774 -343.76863 0 28100 -343.76863 -343.76863 -0.012712316 -0.0087576711 -0.0096978821 -0.019681396 -343.76863 0 28200 -343.76863 -343.76863 0.014439386 0.0076106403 0.021263675 0.014443843 -343.76863 0 28300 -343.76863 -343.76863 6.9611175e-05 0.00055776665 0.00059411782 -0.00094305094 -343.76863 0 28400 -343.76863 -343.76863 5.2823735e-05 5.2590689e-05 6.9937502e-05 3.5943014e-05 -343.76863 0 28500 -343.76863 -343.76863 3.2132847e-06 4.5974113e-06 1.1431764e-06 3.8992666e-06 -343.76863 0 28600 -343.76863 -343.76863 1.8429433e-09 -7.3168142e-09 1.1799629e-08 1.0460145e-09 -343.76863 0 28645 -343.76863 -343.76863 -2.8519673e-09 -2.3079425e-09 -2.3499859e-09 -3.8979736e-09 -343.76863 0 Loop time of 0.68915 on 1 procs for 825 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.768612326 -343.768632365 -343.768632365 Force two-norm initial, final = 0.0826748 6.51794e-12 Force max component initial, final = 0.058115 4.82713e-12 Final line search alpha, max atom move = 1 4.82713e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57386 | 0.57386 | 0.57386 | 0.0 | 83.27 Neigh | 0.0078499 | 0.0078499 | 0.0078499 | 0.0 | 1.14 Comm | 0.015633 | 0.015633 | 0.015633 | 0.0 | 2.27 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.13 Other | | 0.09074 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 28645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28645 -343.7609 -343.7609 21.517025 -14.647563 37.510782 41.687856 -343.7609 0 28700 -343.76092 -343.76092 -0.14844423 0.079089473 -0.33083602 -0.19358613 -343.76092 0 28800 -343.76092 -343.76092 0.3666624 0.42217536 0.20746834 0.4703435 -343.76092 0 28900 -343.76092 -343.76092 -0.021648639 -0.022032001 -0.039801974 -0.0031119432 -343.76092 0 29000 -343.76092 -343.76092 0.00030961912 0.00030608662 0.00028968993 0.00033308082 -343.76092 0 29100 -343.76092 -343.76092 2.6645229e-07 6.2088774e-07 3.6479574e-07 -1.8632661e-07 -343.76092 0 29200 -343.76092 -343.76092 -6.0649298e-10 2.755903e-09 -2.0785312e-09 -2.4968507e-09 -343.76092 0 29222 -343.76092 -343.76092 1.7926664e-09 1.9807923e-09 1.3383198e-09 2.0588871e-09 -343.76092 0 Loop time of 0.296972 on 1 procs for 577 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.760901362 -343.760917476 -343.760917476 Force two-norm initial, final = 0.0728181 5.04953e-12 Force max component initial, final = 0.0516261 2.54973e-12 Final line search alpha, max atom move = 1 2.54973e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2464 | 0.2464 | 0.2464 | 0.0 | 82.97 Neigh | 0.0049889 | 0.0049889 | 0.0049889 | 0.0 | 1.68 Comm | 0.010486 | 0.010486 | 0.010486 | 0.0 | 3.53 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.04 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.20 Other | | 0.03438 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 29222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29222 -343.75392 -343.75392 17.013558 -16.095933 30.709828 36.426778 -343.75392 0 29300 -343.75394 -343.75394 0.038912821 0.045316345 -0.073145926 0.14456804 -343.75394 0 29400 -343.75394 -343.75394 0.054068464 0.059770334 0.05305686 0.049378199 -343.75394 0 29500 -343.75394 -343.75394 -0.023165738 0.03500671 -0.035315996 -0.069187928 -343.75394 0 29600 -343.75394 -343.75394 0.023629362 0.0085970918 -0.001586283 0.063877276 -343.75394 0 29700 -343.75394 -343.75394 -0.00051784057 0.00051932724 -0.00030592854 -0.0017669204 -343.75394 0 29792 -343.75394 -343.75394 -1.2907394e-05 0.00026002242 -6.189408e-05 -0.00023685052 -343.75394 0 Loop time of 0.466912 on 1 procs for 570 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.753924189 -343.753936877 -343.753936877 Force two-norm initial, final = 0.0631914 6.14478e-07 Force max component initial, final = 0.0451119 3.22032e-07 Final line search alpha, max atom move = 1 3.22032e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41217 | 0.41217 | 0.41217 | 0.0 | 88.28 Neigh | 0.0033317 | 0.0033317 | 0.0033317 | 0.0 | 0.71 Comm | 0.010504 | 0.010504 | 0.010504 | 0.0 | 2.25 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.12 Other | | 0.04023 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 29792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29792 -343.74775 -343.74775 12.616212 -17.217688 23.880128 31.186197 -343.74775 0 29800 -343.74775 -343.74775 13.040612 28.495267 -3.2452277 13.871795 -343.74775 0 29900 -343.74776 -343.74776 0.37526162 -0.26765991 0.62965719 0.76378757 -343.74776 0 30000 -343.74776 -343.74776 0.496156 0.022558979 0.27243162 1.1934774 -343.74776 0 30100 -343.74776 -343.74776 0.31552914 0.5213927 0.45967093 -0.034476192 -343.74776 0 30200 -343.74776 -343.74776 0.37864797 0.26407712 0.42256974 0.44929706 -343.74776 0 30300 -343.74776 -343.74776 0.017399076 -0.00025747693 0.0030135811 0.049441123 -343.74776 0 30400 -343.74776 -343.74776 0.0009332064 -0.0050633412 0.0035297953 0.0043331651 -343.74776 0 30500 -343.74776 -343.74776 2.0109588e-05 -0.00015357004 0.00024526603 -3.1367226e-05 -343.74776 0 30600 -343.74776 -343.74776 3.6088211e-08 -4.0123269e-07 5.9455034e-07 -8.5053025e-08 -343.74776 0 30699 -343.74776 -343.74776 -1.5982658e-09 -4.1636084e-09 -1.1838491e-09 5.5266012e-10 -343.74776 0 Loop time of 0.568829 on 1 procs for 907 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.747747685 -343.747757503 -343.747757503 Force two-norm initial, final = 0.0539128 7.1664e-12 Force max component initial, final = 0.0386226 5.15662e-12 Final line search alpha, max atom move = 1 5.15662e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43928 | 0.43928 | 0.43928 | 0.0 | 77.22 Neigh | 0.0022523 | 0.0022523 | 0.0022523 | 0.0 | 0.40 Comm | 0.016032 | 0.016032 | 0.016032 | 0.0 | 2.82 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.03 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.15 Other | | 0.1102 | | | 19.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8539 ave 8539 max 8539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8539 Ave neighs/atom = 73.6121 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 : 30699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30699 -343.74243 -343.74243 10.162391 -16.031191 18.658491 27.859873 -343.74243 0 30700 -343.74243 -343.74243 -15.217926 -23.836865 -8.2997597 -13.517152 -343.74243 0 30800 -343.74244 -343.74244 0.062434485 0.066135888 0.37293293 -0.25176536 -343.74244 0 30900 -343.74244 -343.74244 -0.050759135 -0.027579963 0.018107895 -0.14280534 -343.74244 0 31000 -343.74244 -343.74244 -0.00036843813 5.6245471e-06 -0.00037277781 -0.00073816112 -343.74244 0 31100 -343.74244 -343.74244 8.96188e-06 3.9343847e-05 4.3332821e-05 -5.5791028e-05 -343.74244 0 31200 -343.74244 -343.74244 3.5672189e-08 2.0877909e-08 1.2680268e-07 -4.0664021e-08 -343.74244 0 31288 -343.74244 -343.74244 -5.0885995e-09 -4.73856e-09 -6.6466195e-09 -3.8806189e-09 -343.74244 0 Loop time of 0.335505 on 1 procs for 589 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.742433119 -343.74244069 -343.74244069 Force two-norm initial, final = 0.0467076 1.2503e-11 Force max component initial, final = 0.0345036 8.23161e-12 Final line search alpha, max atom move = 1 8.23161e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27148 | 0.27148 | 0.27148 | 0.0 | 80.92 Neigh | 0.002342 | 0.002342 | 0.002342 | 0.0 | 0.70 Comm | 0.010251 | 0.010251 | 0.010251 | 0.0 | 3.06 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.016762 | 0.016762 | 0.016762 | 0.0 | 5.00 Other | | 0.03456 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 31288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31288 -343.73802 -343.73802 10.004479 -12.483397 15.913611 26.583224 -343.73802 0 31300 -343.73802 -343.73802 -1.8748452 5.0599629 -5.330109 -5.3543897 -343.73802 0 31400 -343.73803 -343.73803 -0.14679603 0.42970093 -0.35519357 -0.51489545 -343.73803 0 31500 -343.73803 -343.73803 -0.053496589 -0.023460463 -0.082613847 -0.054415457 -343.73803 0 31600 -343.73803 -343.73803 -0.050859411 -0.034869881 -0.089948071 -0.027760281 -343.73803 0 31614 -343.73803 -343.73803 0.017525379 0.0070111317 -0.00772366 0.053288666 -343.73803 0 Loop time of 0.157588 on 1 procs for 326 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.738020151 -343.738025934 -343.738025934 Force two-norm initial, final = 0.0419009 7.26699e-05 Force max component initial, final = 0.0329229 6.5997e-05 Final line search alpha, max atom move = 1 6.5997e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12764 | 0.12764 | 0.12764 | 0.0 | 80.99 Neigh | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.79 Comm | 0.0056734 | 0.0056734 | 0.0056734 | 0.0 | 3.60 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.06 Modify | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.18 Other | | 0.02265 | | | 14.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31614 -343.73454 -343.73454 9.9230147 -8.7660786 13.181143 25.35398 -343.73454 0 31700 -343.73455 -343.73455 -0.20922469 -0.60978155 -0.23073554 0.21284301 -343.73455 0 31800 -343.73455 -343.73455 0.038644082 -0.0049279396 0.10115128 0.019708903 -343.73455 0 31891 -343.73455 -343.73455 -0.010172552 0.0022321308 -0.018540204 -0.014209583 -343.73455 0 Loop time of 0.120039 on 1 procs for 277 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.734542563 -343.734546946 -343.734546946 Force two-norm initial, final = 0.0374228 3.91437e-05 Force max component initial, final = 0.0314009 2.29621e-05 Final line search alpha, max atom move = 1 2.29621e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097762 | 0.097762 | 0.097762 | 0.0 | 81.44 Neigh | 0.0021586 | 0.0021586 | 0.0021586 | 0.0 | 1.80 Comm | 0.0046418 | 0.0046418 | 0.0046418 | 0.0 | 3.87 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.03 Modify | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.20 Other | | 0.01521 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 31891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31891 -343.73203 -343.73203 9.8344151 -4.9189363 10.438935 23.983247 -343.73203 0 31900 -343.73204 -343.73204 -3.0886456 -1.5424077 -5.8085541 -1.9149751 -343.73204 0 32000 -343.73204 -343.73204 0.17118833 0.39596317 0.101155 0.016446813 -343.73204 0 32100 -343.73204 -343.73204 -0.0015815622 0.075749996 0.09223265 -0.17272733 -343.73204 0 32200 -343.73204 -343.73204 0.078764764 0.11996847 0.07204257 0.044283248 -343.73204 0 32300 -343.73204 -343.73204 -0.0074740693 -0.011583391 -0.0098575603 -0.00098125624 -343.73204 0 32400 -343.73204 -343.73204 0.00040539536 0.00033664693 0.0003359556 0.00054358356 -343.73204 0 32500 -343.73204 -343.73204 -5.983869e-07 -1.3352664e-06 2.7527026e-07 -7.3516454e-07 -343.73204 0 32562 -343.73204 -343.73204 -2.7556325e-07 1.2371509e-07 -2.0773721e-07 -7.4266761e-07 -343.73204 0 Loop time of 0.48369 on 1 procs for 671 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.73203491 -343.732038251 -343.732038251 Force two-norm initial, final = 0.0332703 9.92171e-10 Force max component initial, final = 0.0297036 9.19804e-10 Final line search alpha, max atom move = 1 9.19804e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42172 | 0.42172 | 0.42172 | 0.0 | 87.19 Neigh | 0.0016809 | 0.0016809 | 0.0016809 | 0.0 | 0.35 Comm | 0.024181 | 0.024181 | 0.024181 | 0.0 | 5.00 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.12 Other | | 0.03543 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 32562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32562 -343.73053 -343.73053 9.2353484 -1.4812878 7.0243893 22.162944 -343.73053 0 32600 -343.73053 -343.73053 0.30526315 0.26787253 0.3972908 0.25062613 -343.73053 0 32700 -343.73053 -343.73053 -0.030551707 0.024923454 -0.029913082 -0.086665493 -343.73053 0 32800 -343.73053 -343.73053 -0.030308352 -0.040952474 0.010969662 -0.060942245 -343.73053 0 32900 -343.73053 -343.73053 -0.0050640933 -0.012134284 0.00099475409 -0.0040527495 -343.73053 0 33000 -343.73053 -343.73053 0.0001890399 9.8848535e-05 0.00041106194 5.7209222e-05 -343.73053 0 33054 -343.73053 -343.73053 2.1593312e-05 1.4938055e-05 5.7117974e-05 -7.2760937e-06 -343.73053 0 Loop time of 0.500589 on 1 procs for 492 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.7305317 -343.730534231 -343.730534231 Force two-norm initial, final = 0.02909 8.23416e-08 Force max component initial, final = 0.0274495 7.07431e-08 Final line search alpha, max atom move = 1 7.07431e-08 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38649 | 0.38649 | 0.38649 | 0.0 | 77.21 Neigh | 0.0021322 | 0.0021322 | 0.0021322 | 0.0 | 0.43 Comm | 0.045552 | 0.045552 | 0.045552 | 0.0 | 9.10 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.12 Other | | 0.06571 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 33054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33054 -343.73005 -343.73005 5.3787665 -1.3087889 0.26238122 17.182707 -343.73005 0 33100 -343.73005 -343.73005 0.013061091 -0.014184461 0.023878895 0.029488838 -343.73005 0 33200 -343.73005 -343.73005 7.4180921e-05 8.9322827e-05 -0.00035330449 0.00048652443 -343.73005 0 33300 -343.73005 -343.73005 -2.1965465e-07 1.1115231e-06 -2.8554094e-06 1.0849223e-06 -343.73005 0 33317 -343.73005 -343.73005 -1.7629167e-07 -5.962621e-07 -1.1225442e-07 1.7964153e-07 -343.73005 0 Loop time of 0.145479 on 1 procs for 263 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.73005029 -343.73005147 -343.73005147 Force two-norm initial, final = 0.0214606 3.42992e-09 Force max component initial, final = 0.0212816 7.38503e-10 Final line search alpha, max atom move = 1 7.38503e-10 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12108 | 0.12108 | 0.12108 | 0.0 | 83.23 Neigh | 0.0019052 | 0.0019052 | 0.0019052 | 0.0 | 1.31 Comm | 0.0050673 | 0.0050673 | 0.0050673 | 0.0 | 3.48 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.04 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.20 Other | | 0.01708 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 33317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33317 -343.73059 -343.73059 1.2349457 -1.4761617 -6.7341123 11.915111 -343.73059 0 33400 -343.73059 -343.73059 -0.048333973 -0.072085847 -0.076922222 0.0040061494 -343.73059 0 33500 -343.73059 -343.73059 -0.048458818 -0.081273351 -0.0065864237 -0.05751668 -343.73059 0 33600 -343.73059 -343.73059 -0.055747592 -0.033986477 0.026580754 -0.15983705 -343.73059 0 33700 -343.73059 -343.73059 0.0025490461 -0.044861304 -0.0013445719 0.053853015 -343.73059 0 33800 -343.73059 -343.73059 1.9186007e-05 -3.5344579e-05 1.4335262e-05 7.856734e-05 -343.73059 0 33900 -343.73059 -343.73059 1.7402569e-06 3.6708012e-06 -2.1033622e-06 3.6533316e-06 -343.73059 0 33950 -343.73059 -343.73059 2.2676267e-06 -2.0906238e-06 5.0841404e-06 3.8093634e-06 -343.73059 0 Loop time of 0.305633 on 1 procs for 633 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 = -343.730587489 -343.730587996 -343.730587996 Force two-norm initial, final = 0.0171237 1.16381e-08 Force max component initial, final = 0.0147575 6.29703e-09 Final line search alpha, max atom move = 1 6.29703e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25225 | 0.25225 | 0.25225 | 0.0 | 82.53 Neigh | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.14 Comm | 0.011592 | 0.011592 | 0.011592 | 0.0 | 3.79 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.04 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.22 Other | | 0.04059 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 33950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33950 -343.73213 -343.73213 0.014647497 1.3388908 -10.830861 9.5359123 -343.73213 0 34000 -343.73213 -343.73213 -0.12187458 -0.11782829 -0.11874563 -0.12904982 -343.73213 0 34100 -343.73213 -343.73213 -0.062363679 -0.092817716 -0.055970303 -0.038303017 -343.73213 0 34200 -343.73213 -343.73213 0.0045522412 0.0044064223 0.009054556 0.00019574515 -343.73213 0 34300 -343.73213 -343.73213 -0.00077961137 -0.0073217625 0.00070323936 0.0042796891 -343.73213 0 34400 -343.73213 -343.73213 1.6024276e-05 0.00016512713 0.00019793203 -0.00031498632 -343.73213 0 34500 -343.73213 -343.73213 1.9538887e-06 6.1159767e-06 -2.1352498e-06 1.8809394e-06 -343.73213 0 34600 -343.73213 -343.73213 5.5323394e-08 1.0234281e-07 1.0761723e-08 5.286565e-08 -343.73213 0 34700 -343.73213 -343.73213 -4.5125623e-09 -8.4372153e-09 2.2887032e-10 -5.3293418e-09 -343.73213 0 34714 -343.73213 -343.73213 -3.06186e-09 -3.2931161e-09 -1.9444902e-10 -5.698015e-09 -343.73213 0 Loop time of 0.507352 on 1 procs for 764 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.732127635 -343.732128281 -343.732128281 Force two-norm initial, final = 0.018097 1.04019e-11 Force max component initial, final = 0.0134146 7.05723e-12 Final line search alpha, max atom move = 1 7.05723e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38212 | 0.38212 | 0.38212 | 0.0 | 75.32 Neigh | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.08 Comm | 0.030293 | 0.030293 | 0.030293 | 0.0 | 5.97 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.04 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.17 Other | | 0.09344 | | | 18.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 34714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34714 -343.73464 -343.73464 -0.21140249 4.9956551 -13.722722 8.0928598 -343.73464 0 34800 -343.73464 -343.73464 0.041345118 -0.0043710425 0.062974955 0.065431442 -343.73464 0 34900 -343.73464 -343.73464 0.18111315 0.09285146 0.23966682 0.21082117 -343.73464 0 35000 -343.73464 -343.73464 0.017951006 0.058160173 -0.020996029 0.016688875 -343.73464 0 35100 -343.73464 -343.73464 0.0015431213 0.0059259232 -0.0035587056 0.0022621463 -343.73464 0 35200 -343.73464 -343.73464 8.0220112e-06 -4.5981682e-05 8.6696775e-05 -1.6649059e-05 -343.73464 0 35300 -343.73464 -343.73464 4.7321212e-09 4.4660742e-08 -1.8236716e-06 1.7932073e-06 -343.73464 0 35374 -343.73464 -343.73464 3.6218591e-08 3.6272511e-08 3.4002328e-08 3.8380934e-08 -343.73464 0 Loop time of 0.335555 on 1 procs for 660 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 = -343.734637196 -343.734638528 -343.734638528 Force two-norm initial, final = 0.020979 9.64886e-11 Force max component initial, final = 0.0169963 4.75363e-11 Final line search alpha, max atom move = 1 4.75363e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27696 | 0.27696 | 0.27696 | 0.0 | 82.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012568 | 0.012568 | 0.012568 | 0.0 | 3.75 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.20 Other | | 0.04523 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35374 -343.73808 -343.73808 -0.46065916 8.5225905 -16.580111 6.6755431 -343.73808 0 35400 -343.73808 -343.73808 3.036355 1.4199507 2.9965902 4.6925242 -343.73808 0 35500 -343.73808 -343.73808 0.016070622 0.015925857 0.024499677 0.0077863329 -343.73808 0 35600 -343.73808 -343.73808 0.023652001 -0.0042180999 0.053984867 0.021189236 -343.73808 0 35639 -343.73808 -343.73808 -0.031970195 -0.030714641 -0.053636199 -0.011559744 -343.73808 0 Loop time of 0.128168 on 1 procs for 265 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.73808167 -343.738084149 -343.738084149 Force two-norm initial, final = 0.0250144 0.000103989 Force max component initial, final = 0.0205353 6.64323e-05 Final line search alpha, max atom move = 1 6.64323e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10509 | 0.10509 | 0.10509 | 0.0 | 82.00 Neigh | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.53 Comm | 0.0048304 | 0.0048304 | 0.0048304 | 0.0 | 3.77 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.05 Modify | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.20 Other | | 0.01725 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 35639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35639 -343.74243 -343.74243 -0.76488853 11.888675 -19.45776 5.2744198 -343.74243 0 35700 -343.74243 -343.74243 -0.18023264 0.063135029 -0.40154641 -0.20228653 -343.74243 0 35800 -343.74243 -343.74243 0.20013918 0.40368422 0.25266847 -0.055935142 -343.74243 0 35900 -343.74243 -343.74243 0.11783096 -0.029203479 0.090710309 0.29198605 -343.74243 0 36000 -343.74243 -343.74243 -0.16669337 -0.21921474 -0.57946282 0.29859747 -343.74243 0 36100 -343.74243 -343.74243 0.00057808228 0.0015106481 0.0071072825 -0.0068836838 -343.74243 0 36200 -343.74243 -343.74243 0.001566425 0.0011348082 0.0018003706 0.0017640961 -343.74243 0 36300 -343.74243 -343.74243 -6.6649836e-05 -2.9678004e-05 -7.2781312e-05 -9.7490193e-05 -343.74243 0 36400 -343.74243 -343.74243 4.928682e-08 -3.6356832e-08 -1.232799e-09 1.8545009e-07 -343.74243 0 36500 -343.74243 -343.74243 4.5472644e-09 -1.9000594e-09 2.1890382e-09 1.3352815e-08 -343.74243 0 36588 -343.74243 -343.74243 -6.1543104e-10 -1.5394239e-09 3.3795162e-10 -6.4482078e-10 -343.74243 0 Loop time of 0.548726 on 1 procs for 949 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.742427577 -343.742431582 -343.742431582 Force two-norm initial, final = 0.0296738 2.92082e-12 Force max component initial, final = 0.0240993 1.90661e-12 Final line search alpha, max atom move = 1 1.90661e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44808 | 0.44808 | 0.44808 | 0.0 | 81.66 Neigh | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.12 Comm | 0.030017 | 0.030017 | 0.030017 | 0.0 | 5.47 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.03 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.20 Other | | 0.06867 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 36588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36588 -343.74764 -343.74764 -1.5773627 14.666029 -22.843588 3.4454709 -343.74764 0 36600 -343.74765 -343.74765 -11.457738 -7.8040908 -14.481857 -12.087267 -343.74765 0 36700 -343.74765 -343.74765 0.31032504 0.2265707 0.49619226 0.20821215 -343.74765 0 36800 -343.74765 -343.74765 -0.097230942 -0.007005586 0.024783376 -0.30947062 -343.74765 0 36900 -343.74765 -343.74765 -0.094341972 0.04445501 -0.16312051 -0.16436041 -343.74765 0 37000 -343.74765 -343.74765 0.064653071 0.11926203 -0.25688862 0.3315858 -343.74765 0 37086 -343.74765 -343.74765 0.047863717 0.024522921 0.056736763 0.062331468 -343.74765 0 Loop time of 0.349291 on 1 procs for 498 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.747641349 -343.747647219 -343.747647219 Force two-norm initial, final = 0.0347627 0.000110621 Force max component initial, final = 0.0282928 7.71997e-05 Final line search alpha, max atom move = 1 7.71997e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27997 | 0.27997 | 0.27997 | 0.0 | 80.15 Neigh | 0.0020247 | 0.0020247 | 0.0020247 | 0.0 | 0.58 Comm | 0.0096328 | 0.0096328 | 0.0096328 | 0.0 | 2.76 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.15 Other | | 0.05704 | | | 16.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 37086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37086 -343.75367 -343.75367 -5.7018696 13.871773 -29.532395 -1.444987 -343.75367 0 37100 -343.75368 -343.75368 -11.088941 -4.5270567 -12.387481 -16.352286 -343.75368 0 37200 -343.75368 -343.75368 0.089464719 0.23457291 0.30770576 -0.27388451 -343.75368 0 37300 -343.75368 -343.75368 0.57149627 0.61566071 0.43413809 0.66469002 -343.75368 0 37400 -343.75368 -343.75368 0.016296296 -0.044044662 0.17963079 -0.086697244 -343.75368 0 37500 -343.75368 -343.75368 -0.00037811963 -0.0014191144 -0.00024398889 0.0005287444 -343.75368 0 37600 -343.75368 -343.75368 -9.520199e-05 -9.8280912e-05 -1.4830517e-05 -0.00017249454 -343.75368 0 37700 -343.75368 -343.75368 -5.5565998e-07 -5.7421109e-06 -5.3135888e-06 9.3887198e-06 -343.75368 0 37800 -343.75368 -343.75368 -9.9916712e-09 7.7267865e-08 1.3117777e-08 -1.2036065e-07 -343.75368 0 37900 -343.75368 -343.75368 6.1420081e-08 6.3912934e-08 3.8778489e-08 8.156882e-08 -343.75368 0 37980 -343.75368 -343.75368 6.4654081e-10 5.7844508e-10 -2.131087e-10 1.574286e-09 -343.75368 0 Loop time of 0.541989 on 1 procs for 894 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.753672775 -343.753679755 -343.753679755 Force two-norm initial, final = 0.0413848 2.30909e-12 Force max component initial, final = 0.0365771 1.94979e-12 Final line search alpha, max atom move = 1 1.94979e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43363 | 0.43363 | 0.43363 | 0.0 | 80.01 Neigh | 0.0019047 | 0.0019047 | 0.0019047 | 0.0 | 0.35 Comm | 0.018139 | 0.018139 | 0.018139 | 0.0 | 3.35 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.19 Other | | 0.08712 | | | 16.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 37980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37980 -343.76045 -343.76045 -10.587946 12.015364 -36.704585 -7.0746176 -343.76045 0 38000 -343.76046 -343.76046 1.4694224 1.3885969 1.1488529 1.8708173 -343.76046 0 38100 -343.76046 -343.76046 0.031828884 0.045988192 -0.0040552956 0.053553754 -343.76046 0 38200 -343.76046 -343.76046 -0.0026221481 -0.0017728798 -0.0018340919 -0.0042594725 -343.76046 0 38300 -343.76046 -343.76046 2.7985929e-05 2.0317258e-05 2.3097444e-05 4.0543086e-05 -343.76046 0 38307 -343.76046 -343.76046 1.0352376e-05 1.0721101e-05 1.6968239e-05 3.3677879e-06 -343.76046 0 Loop time of 0.172921 on 1 procs for 327 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.760450421 -343.760458966 -343.760458966 Force two-norm initial, final = 0.0496371 7.73431e-08 Force max component initial, final = 0.0454598 2.10162e-08 Final line search alpha, max atom move = 1 2.10162e-08 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13468 | 0.13468 | 0.13468 | 0.0 | 77.89 Neigh | 0.001971 | 0.001971 | 0.001971 | 0.0 | 1.14 Comm | 0.0065722 | 0.0065722 | 0.0065722 | 0.0 | 3.80 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.05 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.22 Other | | 0.02923 | | | 16.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 38307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38307 -343.7679 -343.7679 -15.465896 9.9159343 -43.758065 -12.555556 -343.7679 0 38400 -343.76791 -343.76791 0.050283373 0.031353973 -0.078045061 0.19754121 -343.76791 0 38500 -343.76791 -343.76791 0.05341255 0.062620133 0.040382684 0.057234832 -343.76791 0 38600 -343.76791 -343.76791 0.0067079473 -0.026433302 0.029587732 0.016969411 -343.76791 0 38700 -343.76791 -343.76791 -0.00033547308 0.018273436 -0.010552287 -0.0087275678 -343.76791 0 38800 -343.76791 -343.76791 -1.3770822e-05 -2.9595563e-05 -0.00070940721 0.0006976903 -343.76791 0 38900 -343.76791 -343.76791 1.3457477e-06 7.6055444e-06 6.0973357e-06 -9.665637e-06 -343.76791 0 38946 -343.76791 -343.76791 2.4784362e-06 -6.0812257e-06 2.293375e-05 -9.4172158e-06 -343.76791 0 Loop time of 0.331878 on 1 procs for 639 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 = -343.767903393 -343.767914169 -343.767914169 Force two-norm initial, final = 0.0588126 3.29096e-08 Force max component initial, final = 0.054195 2.84044e-08 Final line search alpha, max atom move = 1 2.84044e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27215 | 0.27215 | 0.27215 | 0.0 | 82.00 Neigh | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 0.40 Comm | 0.012624 | 0.012624 | 0.012624 | 0.0 | 3.80 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.20 Other | | 0.045 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 38946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38946 -343.77596 -343.77596 -20.394975 7.5408165 -50.76082 -17.964921 -343.77596 0 39000 -343.77598 -343.77598 -0.36039608 0.83503168 -0.97840089 -0.93781904 -343.77598 0 39100 -343.77598 -343.77598 -0.13959252 0.0050511987 -0.1066626 -0.31716615 -343.77598 0 39200 -343.77598 -343.77598 -0.00031312861 -0.078099921 -0.025059929 0.10222046 -343.77598 0 39300 -343.77598 -343.77598 -0.67573595 -0.57995135 -0.80679973 -0.64045677 -343.77598 0 39400 -343.77598 -343.77598 0.00074924513 -0.013600742 -0.0057130123 0.02156149 -343.77598 0 39472 -343.77598 -343.77598 -0.00042907104 -0.00046835009 -0.00046313295 -0.00035573008 -343.77598 0 Loop time of 0.260201 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.775961791 -343.775975386 -343.775975386 Force two-norm initial, final = 0.0685648 9.4669e-07 Force max component initial, final = 0.0628669 5.80022e-07 Final line search alpha, max atom move = 1 5.80022e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21385 | 0.21385 | 0.21385 | 0.0 | 82.19 Neigh | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.43 Comm | 0.0099432 | 0.0099432 | 0.0099432 | 0.0 | 3.82 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.04 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.21 Other | | 0.03467 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 39472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39472 -343.78456 -343.78456 -25.3858 4.8817062 -57.723285 -23.315822 -343.78456 0 39500 -343.78457 -343.78457 -0.38096701 -1.8472267 0.18040614 0.52391959 -343.78457 0 39600 -343.78457 -343.78457 0.26638093 -0.10189338 1.2521214 -0.35108524 -343.78457 0 39700 -343.78457 -343.78457 -0.22130174 -0.10850635 -0.14128032 -0.41411854 -343.78457 0 39800 -343.78457 -343.78457 -0.0084306154 -0.046514289 0.018896641 0.0023258011 -343.78457 0 39900 -343.78457 -343.78457 -0.0048003486 0.0081455415 0.0070757673 -0.029622355 -343.78457 0 40000 -343.78457 -343.78457 -0.0084341721 -0.041581607 0.0008363512 0.015442739 -343.78457 0 40042 -343.78457 -343.78457 -0.027141775 -0.021791692 -0.007570192 -0.052063442 -343.78457 0 Loop time of 0.359986 on 1 procs for 570 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.784556244 -343.784573182 -343.784573182 Force two-norm initial, final = 0.0786899 7.3522e-05 Force max component initial, final = 0.0714882 6.44769e-05 Final line search alpha, max atom move = 1 6.44769e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2933 | 0.2933 | 0.2933 | 0.0 | 81.47 Neigh | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.19 Comm | 0.011048 | 0.011048 | 0.011048 | 0.0 | 3.07 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.17 Other | | 0.05425 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 40042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40042 -343.79362 -343.79362 -30.473878 1.9100238 -64.66079 -28.670869 -343.79362 0 40100 -343.79364 -343.79364 -0.7248044 -1.2116776 -0.29954821 -0.6631874 -343.79364 0 40200 -343.79364 -343.79364 -0.23835084 -0.49026917 -0.048914938 -0.17586843 -343.79364 0 40300 -343.79364 -343.79364 -0.025962697 -0.024756181 -0.028088264 -0.025043646 -343.79364 0 40400 -343.79364 -343.79364 -3.3221935e-06 3.539797e-05 -7.0304439e-05 2.4939889e-05 -343.79364 0 40473 -343.79364 -343.79364 -3.5536604e-07 3.757602e-07 1.6748427e-07 -1.6093426e-06 -343.79364 0 Loop time of 0.23473 on 1 procs for 431 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 = -343.793617761 -343.793638515 -343.793638515 Force two-norm initial, final = 0.0891146 2.44476e-09 Force max component initial, final = 0.0800779 1.993e-09 Final line search alpha, max atom move = 1 1.993e-09 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19244 | 0.19244 | 0.19244 | 0.0 | 81.98 Neigh | 0.0018985 | 0.0018985 | 0.0018985 | 0.0 | 0.81 Comm | 0.0088327 | 0.0088327 | 0.0088327 | 0.0 | 3.76 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.04 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.21 Other | | 0.03096 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 40473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40473 -343.80308 -343.80308 -35.586231 -1.3165541 -71.558954 -33.883186 -343.80308 0 40500 -343.8031 -343.8031 -0.24720417 -0.56281906 -0.44113206 0.26233861 -343.8031 0 40600 -343.8031 -343.8031 0.019512726 -0.017925487 0.029651127 0.046812537 -343.8031 0 40700 -343.8031 -343.8031 0.019281197 0.065732745 -0.031501398 0.023612245 -343.8031 0 40800 -343.8031 -343.8031 0.039862925 0.029705996 0.038578936 0.051303842 -343.8031 0 40900 -343.8031 -343.8031 0.0025477027 -0.0027445731 -0.002741569 0.01312925 -343.8031 0 41000 -343.8031 -343.8031 0.018814225 0.017300634 0.030657676 0.008484363 -343.8031 0 41100 -343.8031 -343.8031 0.00055346972 0.00037129009 0.0032342679 -0.0019451488 -343.8031 0 41169 -343.8031 -343.8031 -0.00057573062 0.00042117984 -0.0011614593 -0.00098691237 -343.8031 0 Loop time of 0.454526 on 1 procs for 696 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.803077627 -343.803102613 -343.803102613 Force two-norm initial, final = 0.0996869 2.03308e-06 Force max component initial, final = 0.088618 1.43837e-06 Final line search alpha, max atom move = 1 1.43837e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39107 | 0.39107 | 0.39107 | 0.0 | 86.04 Neigh | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.14 Comm | 0.013671 | 0.013671 | 0.013671 | 0.0 | 3.01 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.17 Other | | 0.04824 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 41169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41169 -343.81287 -343.81287 -40.813041 -4.8711011 -78.449043 -39.11898 -343.81287 0 41200 -343.8129 -343.8129 0.68680579 -0.34749366 0.60275154 1.8051595 -343.8129 0 41300 -343.8129 -343.8129 -0.089882009 0.22539476 -0.19040024 -0.30464055 -343.8129 0 41400 -343.8129 -343.8129 0.06044913 0.13518921 0.018817054 0.027341124 -343.8129 0 41500 -343.8129 -343.8129 -0.068126184 -0.086571665 -0.018712224 -0.099094663 -343.8129 0 41600 -343.8129 -343.8129 0.0079385938 -0.046953058 0.04872033 0.022048509 -343.8129 0 41642 -343.8129 -343.8129 0.0032556534 -0.0031847194 0.0099397733 0.0030119063 -343.8129 0 Loop time of 0.258498 on 1 procs for 473 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 = -343.812867252 -343.812896858 -343.812896858 Force two-norm initial, final = 0.110484 2.11405e-05 Force max component initial, final = 0.0971471 1.23091e-05 Final line search alpha, max atom move = 1 1.23091e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21186 | 0.21186 | 0.21186 | 0.0 | 81.96 Neigh | 0.0018361 | 0.0018361 | 0.0018361 | 0.0 | 0.71 Comm | 0.0096433 | 0.0096433 | 0.0096433 | 0.0 | 3.73 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.21 Other | | 0.03453 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 41642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41642 -343.82292 -343.82292 -46.128283 -8.7427766 -85.31565 -44.326423 -343.82292 0 41700 -343.82295 -343.82295 0.80799443 1.4739997 -0.88494283 1.8349264 -343.82295 0 41800 -343.82295 -343.82295 -0.37895711 -0.65858463 -0.18702064 -0.29126607 -343.82295 0 41900 -343.82295 -343.82295 -0.19787059 -0.15917666 -0.17488211 -0.259553 -343.82295 0 42000 -343.82295 -343.82295 -0.08549005 -0.0088749909 -0.10009407 -0.14750109 -343.82295 0 42100 -343.82295 -343.82295 0.036828589 0.028882682 0.031585094 0.050017989 -343.82295 0 42200 -343.82295 -343.82295 1.0596029e-05 -0.0012108453 0.0020470786 -0.00080444517 -343.82295 0 42300 -343.82295 -343.82295 9.3702848e-05 5.4563946e-05 1.7858651e-05 0.00020868595 -343.82295 0 42400 -343.82295 -343.82295 2.5820706e-07 1.7279349e-07 1.2896815e-07 4.7285954e-07 -343.82295 0 42500 -343.82295 -343.82295 -4.692719e-08 4.2078425e-09 -6.3044379e-08 -8.1945034e-08 -343.82295 0 42600 -343.82295 -343.82295 2.4513766e-09 6.2223038e-09 -1.2340173e-09 2.3658433e-09 -343.82295 0 42644 -343.82295 -343.82295 -8.8010642e-10 -2.4300639e-09 2.1501634e-09 -2.3604188e-09 -343.82295 0 Loop time of 0.603802 on 1 procs for 1002 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.822918126 -343.822952696 -343.822952696 Force two-norm initial, final = 0.121445 5.35247e-12 Force max component initial, final = 0.105646 3.00895e-12 Final line search alpha, max atom move = 1 3.00895e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49801 | 0.49801 | 0.49801 | 0.0 | 82.48 Neigh | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.19 Comm | 0.035192 | 0.035192 | 0.035192 | 0.0 | 5.83 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.18 Other | | 0.06818 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 42644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42644 -343.83316 -343.83316 -50.216626 -11.49718 -90.698467 -48.454231 -343.83316 0 42700 -343.8332 -343.8332 -2.3354875 -0.46421068 -3.3705865 -3.1716654 -343.8332 0 42800 -343.8332 -343.8332 0.083153821 0.017118283 0.2197692 0.012573975 -343.8332 0 42900 -343.8332 -343.8332 -0.0003165725 -0.0023447568 0.0013803587 1.468062e-05 -343.8332 0 43000 -343.8332 -343.8332 9.005119e-08 1.8467938e-06 4.6682257e-07 -2.0434628e-06 -343.8332 0 43097 -343.8332 -343.8332 6.2254821e-09 -1.4242146e-08 -3.421772e-08 6.7136313e-08 -343.8332 0 Loop time of 0.235945 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 = -343.833164343 -343.833202928 -343.833202928 Force two-norm initial, final = 0.130116 1.10757e-10 Force max component initial, final = 0.112307 8.31274e-11 Final line search alpha, max atom move = 1 8.31274e-11 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1918 | 0.1918 | 0.1918 | 0.0 | 81.29 Neigh | 0.003413 | 0.003413 | 0.003413 | 0.0 | 1.45 Comm | 0.0090799 | 0.0090799 | 0.0090799 | 0.0 | 3.85 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.24 Other | | 0.03101 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 43097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43097 -343.84355 -343.84355 -51.964304 -11.914596 -93.346703 -50.631613 -343.84355 0 43100 -343.84356 -343.84356 8.1613865 2.4454485 13.99578 8.0429309 -343.84356 0 43200 -343.84359 -343.84359 -0.28645989 -0.24322619 -0.055516615 -0.56063688 -343.84359 0 43300 -343.84359 -343.84359 0.033428385 -0.17541197 -0.066827268 0.3425244 -343.84359 0 43400 -343.84359 -343.84359 0.0065322619 -0.026726173 -0.048338213 0.094661171 -343.84359 0 43500 -343.84359 -343.84359 -0.0021019623 0.0023889428 0.0081285882 -0.016823418 -343.84359 0 43600 -343.84359 -343.84359 -0.020560001 -0.020207603 -0.013824285 -0.027648116 -343.84359 0 43700 -343.84359 -343.84359 -0.00032287739 -0.00039151855 -0.00030254737 -0.00027456626 -343.84359 0 43800 -343.84359 -343.84359 -1.5719784e-05 -2.6484894e-05 -3.0833893e-05 1.0159436e-05 -343.84359 0 43808 -343.84359 -343.84359 0.00024944503 0.00024942754 0.00023326689 0.00026564068 -343.84359 0 Loop time of 0.483869 on 1 procs for 711 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.843553428 -343.843593472 -343.843593472 Force two-norm initial, final = 0.134326 5.36249e-07 Force max component initial, final = 0.115581 3.28897e-07 Final line search alpha, max atom move = 1 3.28897e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42048 | 0.42048 | 0.42048 | 0.0 | 86.90 Neigh | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.18 Comm | 0.013548 | 0.013548 | 0.013548 | 0.0 | 2.80 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.04 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.16 Other | | 0.04801 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 43808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43808 -343.85404 -343.85404 -53.641111 -12.399816 -95.833432 -52.690085 -343.85404 0 43900 -343.85408 -343.85408 0.73239521 1.2221092 0.65484373 0.32023271 -343.85408 0 44000 -343.85408 -343.85408 0.040177441 0.089938701 0.038896086 -0.008302465 -343.85408 0 44100 -343.85408 -343.85408 0.11377349 0.07639403 0.04314709 0.22177934 -343.85408 0 44200 -343.85408 -343.85408 -0.0020345395 0.029849599 -0.031615772 -0.0043374455 -343.85408 0 44300 -343.85408 -343.85408 3.0129772e-06 -0.00017044776 0.00021680701 -3.7320315e-05 -343.85408 0 44400 -343.85408 -343.85408 -3.6247229e-07 -1.3807651e-07 -4.698538e-07 -4.7948657e-07 -343.85408 0 44500 -343.85408 -343.85408 -4.879462e-08 -3.9309933e-08 -2.2559295e-08 -8.4514634e-08 -343.85408 0 44528 -343.85408 -343.85408 -3.4576413e-09 8.4560788e-09 -1.2512042e-08 -6.3169603e-09 -343.85408 0 Loop time of 0.369044 on 1 procs for 720 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.854036131 -343.854077678 -343.854077678 Force two-norm initial, final = 0.138312 2.31486e-11 Force max component initial, final = 0.118654 1.54918e-11 Final line search alpha, max atom move = 1 1.54918e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30281 | 0.30281 | 0.30281 | 0.0 | 82.05 Neigh | 0.0025766 | 0.0025766 | 0.0025766 | 0.0 | 0.70 Comm | 0.014057 | 0.014057 | 0.014057 | 0.0 | 3.81 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.04 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.21 Other | | 0.04869 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 44528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44528 -343.86457 -343.86457 -55.371666 -13.088657 -98.299587 -54.726754 -343.86457 0 44600 -343.86461 -343.86461 -0.27476485 -0.13666731 -1.3795573 0.69193006 -343.86461 0 44700 -343.86461 -343.86461 -0.28624415 -0.3356556 -0.15538009 -0.36769677 -343.86461 0 44800 -343.86461 -343.86461 -0.0081345923 -0.097524869 0.06196603 0.011155062 -343.86461 0 44900 -343.86461 -343.86461 0.0019390964 -0.0051602663 0.013446957 -0.0024694016 -343.86461 0 45000 -343.86461 -343.86461 4.2404241e-05 -0.00020417045 -0.00061164117 0.00094302435 -343.86461 0 45100 -343.86461 -343.86461 3.6422379e-05 0.00012834421 0.00011378375 -0.00013286083 -343.86461 0 45200 -343.86461 -343.86461 5.1356474e-06 3.6681314e-06 3.5798921e-06 8.1589188e-06 -343.86461 0 45292 -343.86461 -343.86461 -1.4155888e-07 -8.0474354e-08 -1.4863179e-07 -1.955705e-07 -343.86461 0 Loop time of 0.575697 on 1 procs for 764 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.864565979 -343.864609196 -343.864609196 Force two-norm initial, final = 0.142304 3.24995e-10 Force max component initial, final = 0.121701 2.42118e-10 Final line search alpha, max atom move = 1 2.42118e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46107 | 0.46107 | 0.46107 | 0.0 | 80.09 Neigh | 0.0020168 | 0.0020168 | 0.0020168 | 0.0 | 0.35 Comm | 0.01485 | 0.01485 | 0.01485 | 0.0 | 2.58 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.15 Other | | 0.09677 | | | 16.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 45292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45292 -343.8751 -343.8751 -57.154921 -13.982531 -100.74489 -56.737343 -343.8751 0 45300 -343.87514 -343.87514 -1.255862 -1.3230581 -2.9065741 0.46204599 -343.87514 0 45400 -343.87514 -343.87514 0.82800033 0.44664341 1.6649506 0.37240702 -343.87514 0 45500 -343.87514 -343.87514 0.67820438 1.2040663 0.59237145 0.23817535 -343.87514 0 45600 -343.87514 -343.87514 0.14358512 -0.037472399 0.60178481 -0.13355703 -343.87514 0 45700 -343.87514 -343.87514 -0.081049017 -0.064470028 -0.098955862 -0.07972116 -343.87514 0 45800 -343.87514 -343.87514 0.023156254 0.028774084 0.012334208 0.028360471 -343.87514 0 45900 -343.87514 -343.87514 0.0041618697 0.0083758523 -0.00010412847 0.0042138852 -343.87514 0 46000 -343.87514 -343.87514 -0.0028869807 0.00082206313 -0.0086949087 -0.00078809649 -343.87514 0 46100 -343.87514 -343.87514 -7.8587384e-08 -2.2278706e-07 -1.4936598e-07 1.3639088e-07 -343.87514 0 46200 -343.87514 -343.87514 -8.9431935e-09 -2.3574503e-08 -2.0638654e-08 1.7383576e-08 -343.87514 0 46232 -343.87514 -343.87514 -9.8612191e-09 3.4858752e-09 -7.6205306e-09 -2.5449002e-08 -343.87514 0 Loop time of 0.65006 on 1 procs for 940 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.875096824 -343.875141857 -343.875141857 Force two-norm initial, final = 0.1463 3.33716e-11 Force max component initial, final = 0.124723 3.15045e-11 Final line search alpha, max atom move = 1 3.15045e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54346 | 0.54346 | 0.54346 | 0.0 | 83.60 Neigh | 0.0025294 | 0.0025294 | 0.0025294 | 0.0 | 0.39 Comm | 0.016217 | 0.016217 | 0.016217 | 0.0 | 2.49 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.03 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.13 Other | | 0.08681 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 46232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46232 -343.88558 -343.88558 -58.990507 -15.083688 -103.16962 -58.718213 -343.88558 0 46300 -343.88563 -343.88563 -0.097983775 -0.357882 0.52387016 -0.45993949 -343.88563 0 46400 -343.88563 -343.88563 0.0035394132 -0.049126396 0.0042380456 0.055506591 -343.88563 0 46444 -343.88563 -343.88563 -0.0026153624 -0.0013033494 -0.003475173 -0.0030675647 -343.88563 0 Loop time of 0.0884919 on 1 procs for 212 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 = -343.88558266 -343.885629637 -343.885629637 Force two-norm initial, final = 0.150302 9.77919e-06 Force max component initial, final = 0.127718 4.30216e-06 Final line search alpha, max atom move = 1 4.30216e-06 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072987 | 0.072987 | 0.072987 | 0.0 | 82.48 Neigh | 0.0013769 | 0.0013769 | 0.0013769 | 0.0 | 1.56 Comm | 0.0033367 | 0.0033367 | 0.0033367 | 0.0 | 3.77 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.04 Modify | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.19 Other | | 0.01059 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46444 -343.89598 -343.89598 -60.880135 -16.395333 -105.57692 -60.668152 -343.89598 0 46500 -343.89603 -343.89603 -0.24872904 -0.1536536 -0.58609894 -0.0064345879 -343.89603 0 46600 -343.89603 -343.89603 0.09458944 0.051375496 -0.2717417 0.50413453 -343.89603 0 46700 -343.89603 -343.89603 -0.00026032579 0.01147553 0.0086028374 -0.020859345 -343.89603 0 46702 -343.89603 -343.89603 0.071421562 0.041542365 0.063397547 0.10932477 -343.89603 0 Loop time of 0.172928 on 1 procs for 258 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.895977595 -343.896026638 -343.896026638 Force two-norm initial, final = 0.154313 0.000167504 Force max component initial, final = 0.130691 0.000135324 Final line search alpha, max atom move = 1 0.000135324 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15336 | 0.15336 | 0.15336 | 0.0 | 88.68 Neigh | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.52 Comm | 0.0041888 | 0.0041888 | 0.0041888 | 0.0 | 2.42 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.05 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.17 Other | | 0.01411 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 46702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46702 -343.90624 -343.90624 -61.409379 -16.438477 -106.39366 -61.396 -343.90624 0 46800 -343.90629 -343.90629 -1.4123327 -1.3071524 -1.4447953 -1.4850504 -343.90629 0 46900 -343.90629 -343.90629 -0.0042702626 -0.048195 -0.012956011 0.048340224 -343.90629 0 47000 -343.90629 -343.90629 0.00068719096 0.00056174837 0.0011487194 0.00035110506 -343.90629 0 47009 -343.90629 -343.90629 0.00021981435 0.010378628 -0.0060806385 -0.0036385462 -343.90629 0 Loop time of 0.203068 on 1 procs for 307 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.906238516 -343.90628846 -343.90628846 Force two-norm initial, final = 0.155658 1.58139e-05 Force max component initial, final = 0.131695 1.28458e-05 Final line search alpha, max atom move = 1 1.28458e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1526 | 0.1526 | 0.1526 | 0.0 | 75.15 Neigh | 0.001765 | 0.001765 | 0.001765 | 0.0 | 0.87 Comm | 0.0048401 | 0.0048401 | 0.0048401 | 0.0 | 2.38 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.03 Modify | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.14 Other | | 0.04352 | | | 21.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 47009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47009 -343.91634 -343.91634 -59.672499 -14.074073 -104.58306 -60.360366 -343.91634 0 47100 -343.91638 -343.91638 0.3018138 0.054821146 0.92170737 -0.071087118 -343.91638 0 47200 -343.91638 -343.91638 0.20096224 0.45178152 0.28868479 -0.13757958 -343.91638 0 47300 -343.91638 -343.91638 0.10337396 0.17019998 0.14730326 -0.0073813623 -343.91638 0 47400 -343.91638 -343.91638 0.015729384 0.014407675 0.014489353 0.018291123 -343.91638 0 47500 -343.91638 -343.91638 3.0178905e-06 1.2592889e-05 -1.2463365e-05 8.9241467e-06 -343.91638 0 47600 -343.91638 -343.91638 7.7327144e-08 1.1247177e-06 2.0240975e-07 -1.095146e-06 -343.91638 0 47700 -343.91638 -343.91638 -4.0852933e-09 -2.4408919e-09 -3.3972001e-09 -6.4177881e-09 -343.91638 0 47755 -343.91638 -343.91638 3.6351872e-09 7.6247158e-09 -4.6245641e-10 3.7433023e-09 -343.91638 0 Loop time of 0.359237 on 1 procs for 746 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.916336092 -343.916384168 -343.916384168 Force two-norm initial, final = 0.15269 1.1035e-11 Force max component initial, final = 0.129447 9.43675e-12 Final line search alpha, max atom move = 1 9.43675e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29636 | 0.29636 | 0.29636 | 0.0 | 82.50 Neigh | 0.002172 | 0.002172 | 0.002172 | 0.0 | 0.60 Comm | 0.013467 | 0.013467 | 0.013467 | 0.0 | 3.75 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.22 Other | | 0.04633 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 47755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47755 -343.92624 -343.92624 -57.727933 -11.631098 -102.5044 -59.048302 -343.92624 0 47800 -343.92629 -343.92629 -0.55112492 -0.15980744 -0.87863603 -0.6149313 -343.92629 0 47900 -343.92629 -343.92629 0.048060453 0.16889222 -0.029065479 0.0043546207 -343.92629 0 48000 -343.92629 -343.92629 0.072127222 0.065595562 0.1239084 0.026877706 -343.92629 0 48100 -343.92629 -343.92629 0.059816876 0.08783383 -0.016903275 0.10852007 -343.92629 0 48200 -343.92629 -343.92629 -0.001915065 -0.016110446 0.051165102 -0.040799851 -343.92629 0 48300 -343.92629 -343.92629 -6.6880443e-05 -8.6315912e-05 -4.7834896e-05 -6.649052e-05 -343.92629 0 48400 -343.92629 -343.92629 -8.7041999e-07 -3.7580885e-07 -2.3326248e-06 9.7173639e-08 -343.92629 0 48427 -343.92629 -343.92629 7.1038384e-09 4.3401752e-08 2.9322432e-08 -5.1412669e-08 -343.92629 0 Loop time of 0.326365 on 1 procs for 672 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 = -343.926244552 -343.926290643 -343.926290643 Force two-norm initial, final = 0.149297 1.30007e-10 Force max component initial, final = 0.126868 6.36297e-11 Final line search alpha, max atom move = 1 6.36297e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26788 | 0.26788 | 0.26788 | 0.0 | 82.08 Neigh | 0.0038815 | 0.0038815 | 0.0038815 | 0.0 | 1.19 Comm | 0.012185 | 0.012185 | 0.012185 | 0.0 | 3.73 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.04 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.21 Other | | 0.04159 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 48427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48427 -343.93594 -343.93594 -55.765593 -9.2512119 -100.37629 -57.66928 -343.93594 0 48500 -343.93599 -343.93599 -0.006932351 -0.43255669 0.844302 -0.43254236 -343.93599 0 48600 -343.93599 -343.93599 -0.089760005 -0.11131958 -0.093525102 -0.064435333 -343.93599 0 48700 -343.93599 -343.93599 -0.14862004 -0.1592498 -0.16528977 -0.12132054 -343.93599 0 48800 -343.93599 -343.93599 -0.026175276 -0.064701458 -0.043817185 0.029992817 -343.93599 0 48900 -343.93599 -343.93599 0.0023522941 0.0024394784 0.0025968983 0.0020205054 -343.93599 0 49000 -343.93599 -343.93599 0.00018070293 0.00021580216 0.00015584632 0.0001704603 -343.93599 0 49100 -343.93599 -343.93599 5.3822504e-06 7.7665381e-06 2.7878296e-06 5.5923836e-06 -343.93599 0 49200 -343.93599 -343.93599 -4.2231986e-09 1.6508372e-08 -1.9464878e-08 -9.7130897e-09 -343.93599 0 49291 -343.93599 -343.93599 -1.9785827e-09 -4.9958883e-09 -1.606373e-09 6.6651302e-10 -343.93599 0 Loop time of 0.577685 on 1 procs for 864 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.935941332 -343.935985426 -343.935985426 Force two-norm initial, final = 0.145862 6.93546e-12 Force max component initial, final = 0.124228 6.18256e-12 Final line search alpha, max atom move = 1 6.18256e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50052 | 0.50052 | 0.50052 | 0.0 | 86.64 Neigh | 0.018975 | 0.018975 | 0.018975 | 0.0 | 3.28 Comm | 0.013664 | 0.013664 | 0.013664 | 0.0 | 2.37 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.13 Other | | 0.04366 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 49291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49291 -343.9454 -343.9454 -53.77973 -6.9417763 -98.188699 -56.208714 -343.9454 0 49300 -343.94544 -343.94544 4.6006997 5.2820929 4.7910448 3.7289613 -343.94544 0 49400 -343.94545 -343.94545 0.24106006 0.97704236 0.071720084 -0.32558225 -343.94545 0 49500 -343.94545 -343.94545 -0.016721712 -0.020539487 0.019202237 -0.048827886 -343.94545 0 49600 -343.94545 -343.94545 0.0028151517 -0.00037002668 0.002201368 0.0066141137 -343.94545 0 49700 -343.94545 -343.94545 9.1042504e-05 0.00091698251 0.00094761383 -0.0015914688 -343.94545 0 49800 -343.94545 -343.94545 -8.5938181e-09 4.0167328e-07 -4.2998746e-07 2.5327342e-09 -343.94545 0 49900 -343.94545 -343.94545 6.2384888e-08 4.5247488e-08 2.0504484e-08 1.2140269e-07 -343.94545 0 50000 -343.94545 -343.94545 7.625749e-09 2.2676825e-08 4.2314399e-09 -4.0310183e-09 -343.94545 0 50100 -343.94545 -343.94545 -3.0507823e-09 2.4589425e-09 -3.8964245e-09 -7.7148649e-09 -343.94545 0 50104 -343.94545 -343.94545 -1.5471466e-09 -1.6300911e-09 -3.8604603e-09 8.4911174e-10 -343.94545 0 Loop time of 0.345125 on 1 procs for 813 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.94540458 -343.945446656 -343.945446656 Force two-norm initial, final = 0.142364 7.03996e-12 Force max component initial, final = 0.121515 4.77771e-12 Final line search alpha, max atom move = 1 4.77771e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28615 | 0.28615 | 0.28615 | 0.0 | 82.91 Neigh | 0.0023973 | 0.0023973 | 0.0023973 | 0.0 | 0.69 Comm | 0.012805 | 0.012805 | 0.012805 | 0.0 | 3.71 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.04 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.20 Other | | 0.04291 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 50104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50104 -343.95461 -343.95461 -51.764248 -4.6995756 -95.937558 -54.65561 -343.95461 0 50200 -343.95465 -343.95465 0.41543611 0.47092 -0.033885972 0.80927429 -343.95465 0 50300 -343.95465 -343.95465 0.095448028 0.54246006 0.021311621 -0.27742759 -343.95465 0 50400 -343.95465 -343.95465 0.07387666 0.05931459 0.18306124 -0.020745854 -343.95465 0 50500 -343.95465 -343.95465 -0.040871925 -0.030711793 -0.050029799 -0.041874182 -343.95465 0 50600 -343.95465 -343.95465 -0.00052370567 -0.0015758938 0.0017031651 -0.0016983884 -343.95465 0 50700 -343.95465 -343.95465 -0.00020528776 -0.00016646842 -0.00031275328 -0.00013664159 -343.95465 0 50718 -343.95465 -343.95465 -0.00021859202 -6.556199e-05 -0.000323232 -0.00026698207 -343.95465 0 Loop time of 0.258674 on 1 procs for 614 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 = -343.954613064 -343.954653088 -343.954653088 Force two-norm initial, final = 0.13879 5.26422e-07 Force max component initial, final = 0.118724 4.00015e-07 Final line search alpha, max atom move = 1 4.00015e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21306 | 0.21306 | 0.21306 | 0.0 | 82.37 Neigh | 0.003978 | 0.003978 | 0.003978 | 0.0 | 1.54 Comm | 0.0099454 | 0.0099454 | 0.0099454 | 0.0 | 3.84 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.05 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.22 Other | | 0.03099 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 50718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50718 -343.96355 -343.96355 -49.713115 -2.5212235 -93.618953 -52.999167 -343.96355 0 50800 -343.96358 -343.96358 -0.62501488 -1.6076323 0.12801364 -0.39542598 -343.96358 0 50900 -343.96358 -343.96358 -0.25308369 0.056108345 -0.041562021 -0.77379741 -343.96358 0 51000 -343.96358 -343.96358 -0.1127338 -0.23120795 -0.099851292 -0.00714215 -343.96358 0 51100 -343.96358 -343.96358 -0.07192441 -0.10731898 -0.051959467 -0.056494778 -343.96358 0 51200 -343.96358 -343.96358 -0.00062096823 -0.00046158005 0.00043917809 -0.0018405027 -343.96358 0 51300 -343.96358 -343.96358 -3.4442783e-05 5.9860548e-05 -0.0002507226 8.7533706e-05 -343.96358 0 51400 -343.96358 -343.96358 -5.5649266e-08 1.2226256e-07 -8.4717391e-08 -2.0449297e-07 -343.96358 0 51500 -343.96358 -343.96358 -7.2203833e-09 -1.5319302e-08 5.913515e-09 -1.2255362e-08 -343.96358 0 51573 -343.96358 -343.96358 -2.7460522e-09 -3.5107877e-09 -3.3632482e-09 -1.3641207e-09 -343.96358 0 Loop time of 0.371297 on 1 procs for 855 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.963546196 -343.963584129 -343.963584129 Force two-norm initial, final = 0.135128 6.89809e-12 Force max component initial, final = 0.115849 4.34412e-12 Final line search alpha, max atom move = 1 4.34412e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30877 | 0.30877 | 0.30877 | 0.0 | 83.16 Neigh | 0.0025189 | 0.0025189 | 0.0025189 | 0.0 | 0.68 Comm | 0.013649 | 0.013649 | 0.013649 | 0.0 | 3.68 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.04 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.20 Other | | 0.04545 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 51573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51573 -343.97218 -343.97218 -47.619222 -0.4028046 -91.227502 -51.22736 -343.97218 0 51600 -343.97222 -343.97222 -1.058148 -2.2364643 0.44311452 -1.3810941 -343.97222 0 51700 -343.97222 -343.97222 0.17964681 0.26492695 0.10710766 0.16690584 -343.97222 0 51800 -343.97222 -343.97222 0.036709037 0.060942773 -0.011634138 0.060818476 -343.97222 0 51900 -343.97222 -343.97222 0.007199353 0.039540851 0.0026292073 -0.020571999 -343.97222 0 52000 -343.97222 -343.97222 0.0025358089 0.0024140391 0.0017144087 0.0034789788 -343.97222 0 52100 -343.97222 -343.97222 0.00072319805 0.0028123208 -0.00043106427 -0.00021166238 -343.97222 0 52183 -343.97222 -343.97222 -0.00017102178 0.00069176916 -6.1409311e-05 -0.0011434252 -343.97222 0 Loop time of 0.264383 on 1 procs for 610 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.972184075 -343.972219866 -343.972219866 Force two-norm initial, final = 0.131364 1.66385e-06 Force max component initial, final = 0.112885 1.41483e-06 Final line search alpha, max atom move = 1 1.41483e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22043 | 0.22043 | 0.22043 | 0.0 | 83.38 Neigh | 0.0013192 | 0.0013192 | 0.0013192 | 0.0 | 0.50 Comm | 0.0098171 | 0.0098171 | 0.0098171 | 0.0 | 3.71 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.04 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.19 Other | | 0.03219 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 52183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52183 -343.98051 -343.98051 -45.47673 1.6601819 -88.759641 -49.330732 -343.98051 0 52200 -343.98054 -343.98054 -0.83931918 -1.7561211 -1.8225077 1.0606713 -343.98054 0 52300 -343.98054 -343.98054 -0.66986194 -0.59661557 -0.81060026 -0.60236998 -343.98054 0 52400 -343.98054 -343.98054 0.0033798302 -0.0038769034 0.021203347 -0.0071869525 -343.98054 0 52500 -343.98054 -343.98054 1.5172798e-05 -1.0882206e-05 9.7767942e-05 -4.1367343e-05 -343.98054 0 52600 -343.98054 -343.98054 1.1616797e-07 1.065293e-07 1.0656494e-07 1.3540967e-07 -343.98054 0 52686 -343.98054 -343.98054 -1.1729387e-08 -1.644998e-08 -1.6359961e-08 -2.3782202e-09 -343.98054 0 Loop time of 0.506075 on 1 procs for 503 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.980507531 -343.980541163 -343.980541163 Force two-norm initial, final = 0.127489 3.17564e-11 Force max component initial, final = 0.109827 2.03529e-11 Final line search alpha, max atom move = 1 2.03529e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41606 | 0.41606 | 0.41606 | 0.0 | 82.21 Neigh | 0.0017042 | 0.0017042 | 0.0017042 | 0.0 | 0.34 Comm | 0.024904 | 0.024904 | 0.024904 | 0.0 | 4.92 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.10 Other | | 0.06281 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 52686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52686 -343.9885 -343.9885 -43.277818 3.6701681 -86.209923 -47.293699 -343.9885 0 52700 -343.98853 -343.98853 -9.6377621 -15.054285 -15.250192 1.3911906 -343.98853 0 52800 -343.98853 -343.98853 0.18762541 0.28441683 0.15657772 0.12188169 -343.98853 0 52900 -343.98853 -343.98853 0.06729793 0.038521456 -0.010825095 0.17419743 -343.98853 0 53000 -343.98853 -343.98853 -0.0020768174 -0.0058722817 0.026972895 -0.027331066 -343.98853 0 53100 -343.98853 -343.98853 -5.0351354e-05 0.00083303889 0.00099493137 -0.0019790243 -343.98853 0 53200 -343.98853 -343.98853 -6.2263343e-05 3.5891401e-05 1.1586195e-06 -0.00022384005 -343.98853 0 53300 -343.98853 -343.98853 -1.9729879e-06 -3.4697432e-06 -3.6052083e-06 1.1559879e-06 -343.98853 0 53306 -343.98853 -343.98853 -1.1477821e-08 1.2703645e-07 9.0242067e-08 -2.5171198e-07 -343.98853 0 Loop time of 0.663899 on 1 procs for 620 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.988498194 -343.988529547 -343.988529547 Force two-norm initial, final = 0.123489 5.18519e-10 Force max component initial, final = 0.106668 3.11435e-10 Final line search alpha, max atom move = 1 3.11435e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5627 | 0.5627 | 0.5627 | 0.0 | 84.76 Neigh | 0.0015202 | 0.0015202 | 0.0015202 | 0.0 | 0.23 Comm | 0.043323 | 0.043323 | 0.043323 | 0.0 | 6.53 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.10 Other | | 0.05557 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 53306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53306 -343.99614 -343.99614 -41.015941 5.6338293 -83.573657 -45.107995 -343.99614 0 53400 -343.99617 -343.99617 0.55565227 0.57982681 0.64678914 0.44034085 -343.99617 0 53500 -343.99617 -343.99617 0.041803183 0.061394443 0.11812019 -0.054105087 -343.99617 0 53600 -343.99617 -343.99617 -0.00066366608 -0.0064540307 0.023281186 -0.018818154 -343.99617 0 53700 -343.99617 -343.99617 0.0012247961 -0.0013326461 0.00010841587 0.0048986184 -343.99617 0 53800 -343.99617 -343.99617 -0.002683329 -0.0016098014 -0.0049432883 -0.0014968973 -343.99617 0 53900 -343.99617 -343.99617 -1.7304351e-05 -1.836938e-05 0.00015001585 -0.00018355952 -343.99617 0 53957 -343.99617 -343.99617 0.00012790454 0.00039732982 -0.00036366184 0.00035004563 -343.99617 0 Loop time of 0.588133 on 1 procs for 651 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.996138504 -343.996167561 -343.996167561 Force two-norm initial, final = 0.11936 8.02477e-07 Force max component initial, final = 0.103403 4.91565e-07 Final line search alpha, max atom move = 1 4.91565e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49067 | 0.49067 | 0.49067 | 0.0 | 83.43 Neigh | 0.0030565 | 0.0030565 | 0.0030565 | 0.0 | 0.52 Comm | 0.019793 | 0.019793 | 0.019793 | 0.0 | 3.37 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.12 Other | | 0.07382 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 53957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53957 -344.00341 -344.00341 -38.683037 7.5561057 -80.845716 -42.7595 -344.00341 0 54000 -344.00344 -344.00344 0.12127169 1.3743088 -0.57607936 -0.43441439 -344.00344 0 54100 -344.00344 -344.00344 0.10365592 0.12140451 0.12360526 0.065957985 -344.00344 0 54200 -344.00344 -344.00344 0.0024747401 -0.0027693138 0.031824102 -0.021630568 -344.00344 0 54300 -344.00344 -344.00344 -0.00039925509 -0.00034823434 -0.00048983368 -0.00035969725 -344.00344 0 54400 -344.00344 -344.00344 4.8702964e-08 1.2249116e-07 -2.3208334e-08 4.6826065e-08 -344.00344 0 54462 -344.00344 -344.00344 -3.3194061e-09 -2.3813701e-09 -2.6148047e-09 -4.9620435e-09 -344.00344 0 Loop time of 0.264729 on 1 procs for 505 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 = -344.003411922 -344.003438637 -344.003438637 Force two-norm initial, final = 0.115092 8.46525e-12 Force max component initial, final = 0.100024 6.13896e-12 Final line search alpha, max atom move = 1 6.13896e-12 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22122 | 0.22122 | 0.22122 | 0.0 | 83.56 Neigh | 0.0018258 | 0.0018258 | 0.0018258 | 0.0 | 0.69 Comm | 0.0092587 | 0.0092587 | 0.0092587 | 0.0 | 3.50 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.04 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.20 Other | | 0.03179 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 54462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54462 -344.0103 -344.0103 -36.271332 9.4414952 -78.019299 -40.236194 -344.0103 0 54500 -344.01033 -344.01033 0.45158994 -1.4476714 4.1796829 -1.3772417 -344.01033 0 54600 -344.01033 -344.01033 0.082260798 0.22147851 0.045207048 -0.019903161 -344.01033 0 54700 -344.01033 -344.01033 0.0144851 -0.087736565 0.14509848 -0.013906617 -344.01033 0 54800 -344.01033 -344.01033 0.027576384 0.014958989 0.034016651 0.033753512 -344.01033 0 54900 -344.01033 -344.01033 -7.7938806e-07 2.6105948e-05 4.3855778e-05 -7.229989e-05 -344.01033 0 55000 -344.01033 -344.01033 5.2545072e-08 1.2949329e-06 -4.9363221e-07 -6.4366543e-07 -344.01033 0 55007 -344.01033 -344.01033 -8.5772987e-08 -2.304227e-06 -7.7723175e-07 2.8241398e-06 -344.01033 0 Loop time of 0.396824 on 1 procs for 545 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.010302903 -344.010327228 -344.010327228 Force two-norm initial, final = 0.11068 4.64033e-09 Force max component initial, final = 0.0965238 3.49387e-09 Final line search alpha, max atom move = 1 3.49387e-09 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34291 | 0.34291 | 0.34291 | 0.0 | 86.41 Neigh | 0.001817 | 0.001817 | 0.001817 | 0.0 | 0.46 Comm | 0.010609 | 0.010609 | 0.010609 | 0.0 | 2.67 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.14 Other | | 0.04082 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 55007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55007 -344.0168 -344.0168 -33.77171 11.297455 -75.089369 -37.523216 -344.0168 0 55100 -344.01682 -344.01682 0.82270543 1.1676586 0.3371897 0.963268 -344.01682 0 55200 -344.01682 -344.01682 -0.0008666454 -0.000955763 -0.0028121488 0.0011679756 -344.01682 0 55233 -344.01682 -344.01682 0.0010014538 0.0082614598 -0.0040849395 -0.001172159 -344.01682 0 Loop time of 0.118582 on 1 procs for 226 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 = -344.016797017 -344.016818936 -344.016818936 Force two-norm initial, final = 0.106124 1.2417e-05 Force max component initial, final = 0.0928961 1.02199e-05 Final line search alpha, max atom move = 1 1.02199e-05 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098876 | 0.098876 | 0.098876 | 0.0 | 83.38 Neigh | 0.0015318 | 0.0015318 | 0.0015318 | 0.0 | 1.29 Comm | 0.0041699 | 0.0041699 | 0.0041699 | 0.0 | 3.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.02 Modify | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.18 Other | | 0.01376 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 55233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55233 -344.02288 -344.02288 -31.174123 13.138611 -72.053253 -34.607726 -344.02288 0 55300 -344.0229 -344.0229 -0.065666501 2.0364516 0.10524814 -2.3386993 -344.0229 0 55400 -344.0229 -344.0229 -0.077661289 -0.50375148 0.27457607 -0.0038084572 -344.0229 0 55500 -344.0229 -344.0229 -0.032536681 0.13990221 -0.091730807 -0.14578144 -344.0229 0 55600 -344.0229 -344.0229 0.0014743851 0.0062087163 -0.16940086 0.1676153 -344.0229 0 55700 -344.0229 -344.0229 -0.0012663539 -0.001876992 -0.0014832931 -0.0004387767 -344.0229 0 55800 -344.0229 -344.0229 5.9487725e-05 6.2201404e-05 5.1614684e-05 6.4647088e-05 -344.0229 0 55900 -344.0229 -344.0229 -4.7550862e-07 -5.5835235e-07 2.4087007e-08 -8.9226052e-07 -344.0229 0 56000 -344.0229 -344.0229 -9.2098533e-10 -5.5419646e-09 6.4945172e-09 -3.7155086e-09 -344.0229 0 56067 -344.0229 -344.0229 5.5544001e-10 3.6776522e-09 2.5612286e-09 -4.5725608e-09 -344.0229 0 Loop time of 0.494006 on 1 procs for 834 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.022881151 -344.022900659 -344.022900659 Force two-norm initial, final = 0.101435 8.56506e-12 Force max component initial, final = 0.0891374 5.6566e-12 Final line search alpha, max atom move = 1 5.6566e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42516 | 0.42516 | 0.42516 | 0.0 | 86.06 Neigh | 0.0013244 | 0.0013244 | 0.0013244 | 0.0 | 0.27 Comm | 0.014908 | 0.014908 | 0.014908 | 0.0 | 3.02 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.16 Other | | 0.05169 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 56067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56067 -344.02854 -344.02854 -28.471662 14.947718 -68.891793 -31.470912 -344.02854 0 56100 -344.02856 -344.02856 -0.56020675 -0.82874973 -3.407529 2.5556584 -344.02856 0 56200 -344.02856 -344.02856 0.22549425 0.6244988 -0.13475532 0.18673927 -344.02856 0 56300 -344.02856 -344.02856 0.056130981 0.36426225 -0.010552164 -0.18531714 -344.02856 0 56400 -344.02856 -344.02856 0.0041875373 0.0014624075 0.0095383707 0.0015618335 -344.02856 0 56500 -344.02856 -344.02856 0.00024450884 3.8875315e-05 0.00043067599 0.0002639752 -344.02856 0 56600 -344.02856 -344.02856 1.8853883e-07 -4.7923516e-09 3.5639576e-07 2.140131e-07 -344.02856 0 56684 -344.02856 -344.02856 3.2462599e-09 8.269578e-09 2.4691992e-09 -9.9999761e-10 -344.02856 0 Loop time of 0.392331 on 1 procs for 617 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.028543597 -344.028560715 -344.028560715 Force two-norm initial, final = 0.0966019 1.20821e-11 Force max component initial, final = 0.0852241 1.02294e-11 Final line search alpha, max atom move = 1 1.02294e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32155 | 0.32155 | 0.32155 | 0.0 | 81.96 Neigh | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.11 Comm | 0.01154 | 0.01154 | 0.01154 | 0.0 | 2.94 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.17 Other | | 0.05802 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 56684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56684 -344.03377 -344.03377 -25.65032 16.757897 -65.609437 -28.099422 -344.03377 0 56700 -344.03379 -344.03379 -2.4646117 -3.2651096 -0.64913048 -3.4795949 -344.03379 0 56800 -344.03379 -344.03379 -0.04738808 -0.15544167 0.16810165 -0.15482422 -344.03379 0 56900 -344.03379 -344.03379 0.030623293 0.13385962 -0.044289009 0.0022992656 -344.03379 0 57000 -344.03379 -344.03379 0.0048416533 -0.029906621 0.017187083 0.027244497 -344.03379 0 57100 -344.03379 -344.03379 0.0010534057 0.0031161256 -0.0016519458 0.0016960373 -344.03379 0 57200 -344.03379 -344.03379 1.3467414e-06 0.00010338239 -0.00012032525 2.0983085e-05 -344.03379 0 57244 -344.03379 -344.03379 3.8726774e-05 4.2236246e-05 4.3341942e-05 3.0602134e-05 -344.03379 0 Loop time of 0.380469 on 1 procs for 560 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.033774245 -344.033789033 -344.033789033 Force two-norm initial, final = 0.091666 8.42503e-08 Force max component initial, final = 0.0811616 5.36179e-08 Final line search alpha, max atom move = 1 5.36179e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33241 | 0.33241 | 0.33241 | 0.0 | 87.37 Neigh | 0.0013762 | 0.0013762 | 0.0013762 | 0.0 | 0.36 Comm | 0.01036 | 0.01036 | 0.01036 | 0.0 | 2.72 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.15 Other | | 0.03565 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 57244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57244 -344.03856 -344.03856 -22.838934 18.543785 -62.301633 -24.758954 -344.03856 0 57300 -344.03858 -344.03858 0.017494332 0.18556463 -0.058565467 -0.074516164 -344.03858 0 57400 -344.03858 -344.03858 -0.12751208 -0.14571362 0.12714041 -0.36396302 -344.03858 0 57500 -344.03858 -344.03858 -0.015945448 -0.0034958594 -0.18823409 0.1438936 -344.03858 0 57600 -344.03858 -344.03858 0.049193849 0.00021904914 0.06191855 0.085443948 -344.03858 0 57700 -344.03858 -344.03858 -0.0012332716 -0.0026418077 -0.0031447905 0.0020867835 -344.03858 0 57800 -344.03858 -344.03858 0.00016248773 0.00015345518 0.00015114936 0.00018285864 -344.03858 0 57900 -344.03858 -344.03858 4.6019176e-08 1.3850477e-06 6.1529545e-07 -1.8622857e-06 -344.03858 0 58000 -344.03858 -344.03858 1.1122389e-08 3.2293677e-08 1.4137158e-08 -1.3063666e-08 -344.03858 0 58100 -344.03858 -344.03858 -8.9763829e-09 -5.5726008e-09 -1.5125844e-08 -6.2307036e-09 -344.03858 0 58111 -344.03858 -344.03858 -8.3847414e-10 -1.1691296e-09 -1.4121597e-09 6.5866829e-11 -344.03858 0 Loop time of 0.469993 on 1 procs for 867 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 = -344.038564658 -344.038577303 -344.038577303 Force two-norm initial, final = 0.0868952 3.64753e-12 Force max component initial, final = 0.0770679 1.74693e-12 Final line search alpha, max atom move = 1 1.74693e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39426 | 0.39426 | 0.39426 | 0.0 | 83.89 Neigh | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.09 Comm | 0.016313 | 0.016313 | 0.016313 | 0.0 | 3.47 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.04 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.21 Other | | 0.05781 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 58111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58111 -344.04291 -344.04291 -20.448151 20.230563 -59.313259 -22.261756 -344.04291 0 58200 -344.04292 -344.04292 -0.55583643 -1.1309001 -0.68212627 0.14551704 -344.04292 0 58300 -344.04292 -344.04292 -0.23706009 -0.45606729 -0.15362898 -0.101484 -344.04292 0 58400 -344.04292 -344.04292 -0.19285054 -0.065147097 -0.27332626 -0.24007825 -344.04292 0 58500 -344.04292 -344.04292 -0.013894175 -0.013842131 -0.0046565008 -0.023183893 -344.04292 0 58600 -344.04292 -344.04292 -0.012445311 -0.0095309724 -0.02479945 -0.0030055106 -344.04292 0 58700 -344.04292 -344.04292 -0.01761798 -0.016543154 -0.013773549 -0.022537237 -344.04292 0 58800 -344.04292 -344.04292 -0.010015188 -0.012798032 0.0054966836 -0.022744216 -344.04292 0 58900 -344.04292 -344.04292 -0.00038657931 -0.00073463197 4.6126212e-05 -0.00047123217 -344.04292 0 58953 -344.04292 -344.04292 0.00011141145 0.00013701462 8.9698658e-05 0.00010752106 -344.04292 0 Loop time of 0.489123 on 1 procs for 842 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.042906736 -344.04291768 -344.04291768 Force two-norm initial, final = 0.0830084 2.65609e-07 Force max component initial, final = 0.0733698 1.69475e-07 Final line search alpha, max atom move = 1 1.69475e-07 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39683 | 0.39683 | 0.39683 | 0.0 | 81.13 Neigh | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.14 Comm | 0.014046 | 0.014046 | 0.014046 | 0.0 | 2.87 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.016918 | 0.016918 | 0.016918 | 0.0 | 3.46 Other | | 0.06049 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 58953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58953 -344.04679 -344.04679 -18.088375 21.88907 -56.343752 -19.810444 -344.04679 0 59000 -344.0468 -344.0468 -1.3209993 1.5314123 -2.7939768 -2.7004335 -344.0468 0 59100 -344.0468 -344.0468 -0.11329555 -0.069680502 0.01409136 -0.28429751 -344.0468 0 59200 -344.0468 -344.0468 0.095694877 0.025584671 0.1591305 0.10236946 -344.0468 0 59300 -344.0468 -344.0468 -0.047047286 -0.18284135 0.11064387 -0.068944371 -344.0468 0 59400 -344.0468 -344.0468 0.0027259882 0.011644739 -0.00032215539 -0.0031446193 -344.0468 0 59500 -344.0468 -344.0468 1.2233891e-05 0.00026861735 -0.0011822851 0.00095036946 -344.0468 0 59600 -344.0468 -344.0468 8.96517e-05 6.6813674e-05 0.00015578581 4.6355619e-05 -344.0468 0 59700 -344.0468 -344.0468 1.724818e-07 1.3635466e-07 1.6251302e-07 2.185777e-07 -344.0468 0 59800 -344.0468 -344.0468 -1.049784e-08 1.318663e-08 -3.0375354e-08 -1.4304794e-08 -344.0468 0 59900 -344.0468 -344.0468 -7.6400948e-09 1.0821193e-08 -1.5033483e-08 -1.8707995e-08 -344.0468 0 60000 -344.0468 -344.0468 -1.2414395e-08 -6.168177e-09 -2.8621571e-08 -2.4534365e-09 -344.0468 0 60016 -344.0468 -344.0468 -3.5367282e-09 -1.3076007e-08 1.9230056e-11 2.4465927e-09 -344.0468 0 Loop time of 0.593546 on 1 procs for 1063 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.04679298 -344.046802339 -344.046802339 Force two-norm initial, final = 0.0793161 1.66218e-11 Force max component initial, final = 0.0696953 1.61736e-11 Final line search alpha, max atom move = 1 1.61736e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50588 | 0.50588 | 0.50588 | 0.0 | 85.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01921 | 0.01921 | 0.01921 | 0.0 | 3.24 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.03 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.17 Other | | 0.06721 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60016 -344.05022 -344.05022 -15.664225 23.539676 -53.3013 -17.231051 -344.05022 0 60100 -344.05022 -344.05022 -0.027205462 -0.14059017 -0.57470102 0.6336748 -344.05022 0 60200 -344.05022 -344.05022 0.1812253 0.31308811 0.067856602 0.16273119 -344.05022 0 60300 -344.05022 -344.05022 -0.013153351 0.10619108 0.078170249 -0.22382138 -344.05022 0 60400 -344.05022 -344.05022 0.000240651 0.0033202517 -0.00032468095 -0.0022736177 -344.05022 0 60500 -344.05022 -344.05022 0.00095942864 0.00094264131 0.00076258439 0.0011730602 -344.05022 0 60600 -344.05022 -344.05022 1.1593867e-07 7.2852199e-07 3.4390339e-07 -7.2460938e-07 -344.05022 0 60700 -344.05022 -344.05022 7.1430388e-08 1.6817384e-07 -3.2630979e-09 4.9380418e-08 -344.05022 0 60713 -344.05022 -344.05022 3.1123572e-09 -2.9297148e-09 -1.9797144e-09 1.4246501e-08 -344.05022 0 Loop time of 0.421043 on 1 procs for 697 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.050216863 -344.050224701 -344.050224701 Force two-norm initial, final = 0.0756807 2.40852e-11 Force max component initial, final = 0.0659308 1.76219e-11 Final line search alpha, max atom move = 1 1.76219e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3336 | 0.3336 | 0.3336 | 0.0 | 79.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012866 | 0.012866 | 0.012866 | 0.0 | 3.06 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.04 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.17 Other | | 0.07369 | | | 17.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60713 -344.05317 -344.05317 -13.168827 25.189321 -50.181773 -14.51403 -344.05317 0 60800 -344.05318 -344.05318 -0.034483541 -0.12539676 -0.05138502 0.073331161 -344.05318 0 60900 -344.05318 -344.05318 -0.048222531 0.0098294413 -0.02185909 -0.13263794 -344.05318 0 61000 -344.05318 -344.05318 -0.028685768 -0.02277574 -0.010058365 -0.053223198 -344.05318 0 61100 -344.05318 -344.05318 -1.4761244e-05 0.0019960854 0.0011809705 -0.0032213396 -344.05318 0 61200 -344.05318 -344.05318 -6.2626033e-07 -4.4196325e-08 -1.0014516e-06 -8.3313307e-07 -344.05318 0 61300 -344.05318 -344.05318 -3.9263136e-08 -8.9864281e-09 -7.7241587e-08 -3.1561391e-08 -344.05318 0 61328 -344.05318 -344.05318 8.451342e-10 3.7840208e-09 -1.0270066e-09 -2.2161155e-10 -344.05318 0 Loop time of 0.325986 on 1 procs for 615 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 = -344.053173219 -344.053179626 -344.053179626 Force two-norm initial, final = 0.0721441 5.84933e-12 Force max component initial, final = 0.0620712 4.6803e-12 Final line search alpha, max atom move = 1 4.6803e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27291 | 0.27291 | 0.27291 | 0.0 | 83.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011426 | 0.011426 | 0.011426 | 0.0 | 3.51 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.05 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.22 Other | | 0.04078 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61328 -344.05566 -344.05566 -10.591478 26.854711 -46.984672 -11.644474 -344.05566 0 61400 -344.05566 -344.05566 -0.20134226 0.11718833 -0.49566571 -0.22554939 -344.05566 0 61500 -344.05566 -344.05566 -0.093066291 -0.19546733 -0.034895745 -0.048835799 -344.05566 0 61600 -344.05566 -344.05566 -0.049631887 -0.10190406 0.10857945 -0.15557105 -344.05566 0 61700 -344.05566 -344.05566 -0.015931583 -0.025521331 0.0025148304 -0.024788248 -344.05566 0 61800 -344.05566 -344.05566 -0.016943291 0.013289176 -0.050640552 -0.013478498 -344.05566 0 61900 -344.05566 -344.05566 -0.017628791 -0.034620652 0.0062539536 -0.024519674 -344.05566 0 62000 -344.05566 -344.05566 -0.0040495329 -0.005368311 -0.0017758212 -0.0050044666 -344.05566 0 62100 -344.05566 -344.05566 -0.00039460777 -0.00043564149 -0.00036557784 -0.00038260399 -344.05566 0 62200 -344.05566 -344.05566 -3.3294421e-07 -5.8687525e-07 -5.3180604e-07 1.1984865e-07 -344.05566 0 62203 -344.05566 -344.05566 1.4032646e-07 1.1253837e-07 2.261579e-07 8.2283101e-08 -344.05566 0 Loop time of 0.619871 on 1 procs for 875 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.055658438 -344.055663533 -344.055663533 Force two-norm initial, final = 0.068771 3.44911e-10 Force max component initial, final = 0.0581159 2.79749e-10 Final line search alpha, max atom move = 1 2.79749e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51775 | 0.51775 | 0.51775 | 0.0 | 83.52 Neigh | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.10 Comm | 0.028325 | 0.028325 | 0.028325 | 0.0 | 4.57 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.16 Other | | 0.07204 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 62203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62203 -344.05767 -344.05767 -8.1962434 28.43338 -44.353985 -8.668125 -344.05767 0 62300 -344.05767 -344.05767 -0.071907171 0.024041588 -0.16056354 -0.079199563 -344.05767 0 62400 -344.05767 -344.05767 0.045692042 -0.049436813 0.057004941 0.129508 -344.05767 0 62500 -344.05767 -344.05767 0.0080066623 0.010450464 0.019283044 -0.0057135204 -344.05767 0 62600 -344.05767 -344.05767 -0.017634744 -0.020411006 -0.012532266 -0.019960961 -344.05767 0 62700 -344.05767 -344.05767 -0.00011137653 -2.2876704e-05 6.6497823e-05 -0.00037775071 -344.05767 0 62800 -344.05767 -344.05767 -2.2855193e-07 -2.0908828e-07 -2.3916345e-07 -2.3740405e-07 -344.05767 0 62900 -344.05767 -344.05767 -2.6059832e-08 -1.5931995e-08 -4.6349239e-08 -1.5898262e-08 -344.05767 0 63000 -344.05767 -344.05767 4.3424814e-10 9.6347684e-10 1.4327262e-09 -1.0934586e-09 -344.05767 0 63045 -344.05767 -344.05767 -1.620222e-10 7.3432284e-10 -1.3077925e-10 -1.0896102e-09 -344.05767 0 Loop time of 0.81867 on 1 procs for 842 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.057670582 -344.057674559 -344.057674559 Force two-norm initial, final = 0.0662398 2.35169e-12 Force max component initial, final = 0.0548614 1.34773e-12 Final line search alpha, max atom move = 1 1.34773e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68 | 0.68 | 0.68 | 0.0 | 83.06 Neigh | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.07 Comm | 0.014445 | 0.014445 | 0.014445 | 0.0 | 1.76 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.09 Other | | 0.1227 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 63045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63045 -344.05921 -344.05921 -6.0990562 29.78446 -42.211516 -5.870113 -344.05921 0 63100 -344.05921 -344.05921 -0.21539279 -0.016024638 -0.34796331 -0.28219041 -344.05921 0 63200 -344.05921 -344.05921 0.038667458 0.028461244 -0.018238337 0.10577947 -344.05921 0 63300 -344.05921 -344.05921 -0.017200485 -0.010037213 -0.055394204 0.013829962 -344.05921 0 63400 -344.05921 -344.05921 -0.016317171 -0.015590299 -0.015312139 -0.018049076 -344.05921 0 63500 -344.05921 -344.05921 -5.0419613e-06 4.8000989e-05 0.00010021177 -0.00016333865 -344.05921 0 63600 -344.05921 -344.05921 -1.2097934e-07 1.185184e-06 -1.2625217e-07 -1.4218698e-06 -344.05921 0 63700 -344.05921 -344.05921 -3.5912419e-09 -7.429971e-08 2.3182871e-08 4.0343114e-08 -344.05921 0 63800 -344.05921 -344.05921 -1.2032428e-08 -1.0039585e-08 -7.0268273e-09 -1.9030872e-08 -344.05921 0 63808 -344.05921 -344.05921 -4.1986898e-09 -3.4216929e-09 -5.0850862e-09 -4.0892904e-09 -344.05921 0 Loop time of 0.700952 on 1 procs for 763 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.059208176 -344.059211307 -344.059211307 Force two-norm initial, final = 0.064428 1.24469e-11 Force max component initial, final = 0.052211 6.28996e-12 Final line search alpha, max atom move = 1 6.28996e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62967 | 0.62967 | 0.62967 | 0.0 | 89.83 Neigh | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.06 Comm | 0.02808 | 0.02808 | 0.02808 | 0.0 | 4.01 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.09 Other | | 0.04196 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 63808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63808 -344.06027 -344.06027 -4.0611272 31.879665 -40.30412 -3.7589272 -344.06027 0 63900 -344.06027 -344.06027 -0.074092168 -0.076761754 -0.081650324 -0.063864427 -344.06027 0 64000 -344.06027 -344.06027 -0.084996127 -0.16652417 -0.05669791 -0.031766306 -344.06027 0 64100 -344.06027 -344.06027 -0.052144854 -0.051683712 -0.065067745 -0.039683106 -344.06027 0 64200 -344.06027 -344.06027 0.0065136159 -0.0051077194 0.01437764 0.010270927 -344.06027 0 64300 -344.06027 -344.06027 0.00016204868 0.00022391118 5.3589541e-05 0.00020864531 -344.06027 0 64309 -344.06027 -344.06027 -0.00032585495 -0.00013070787 -0.00054475202 -0.00030210496 -344.06027 0 Loop time of 0.511185 on 1 procs for 501 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.060268549 -344.060271351 -344.060271351 Force two-norm initial, final = 0.0638136 8.16738e-07 Force max component initial, final = 0.0498514 6.73823e-07 Final line search alpha, max atom move = 1 6.73823e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41433 | 0.41433 | 0.41433 | 0.0 | 81.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025164 | 0.025164 | 0.025164 | 0.0 | 4.92 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.09 Other | | 0.07113 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64309 -344.06084 -344.06084 -0.87144065 36.549777 -38.200692 -0.96340657 -344.06084 0 64400 -344.06084 -344.06084 -0.1636521 -0.0421414 0.24004142 -0.68885633 -344.06084 0 64500 -344.06084 -344.06084 -0.0037262063 -0.012650232 -0.0031773136 0.0046489267 -344.06084 0 64600 -344.06084 -344.06084 -0.0081851679 -0.0086501936 -0.0019791605 -0.01392615 -344.06084 0 64700 -344.06084 -344.06084 -3.061941e-06 -4.7942314e-05 -3.6269059e-05 7.502555e-05 -344.06084 0 64800 -344.06084 -344.06084 5.2737543e-07 7.4908494e-07 1.5913769e-07 6.7390367e-07 -344.06084 0 64900 -344.06084 -344.06084 4.9238795e-09 4.8955657e-09 4.2245194e-09 5.6515534e-09 -344.06084 0 64982 -344.06084 -344.06084 -1.9974314e-09 -3.5772331e-09 -2.0702798e-09 -3.447811e-10 -344.06084 0 Loop time of 0.687523 on 1 procs for 673 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.060838789 -344.060841681 -344.060841681 Force two-norm initial, final = 0.0654799 5.32036e-12 Force max component initial, final = 0.0472495 4.42437e-12 Final line search alpha, max atom move = 1 4.42437e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53483 | 0.53483 | 0.53483 | 0.0 | 77.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011998 | 0.011998 | 0.011998 | 0.0 | 1.75 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.12 Other | | 0.1398 | | | 20.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64982 -344.0609 -344.0609 2.7947945 41.7572 -36.268396 2.8955803 -344.0609 0 65000 -344.0609 -344.0609 2.0886434 2.8340195 1.9140983 1.5178126 -344.0609 0 65100 -344.0609 -344.0609 -0.013779929 -0.0087955762 -0.028723432 -0.0038207794 -344.0609 0 65200 -344.0609 -344.0609 -0.0031277533 -0.0030889355 -0.0027185702 -0.0035757543 -344.0609 0 65300 -344.0609 -344.0609 -3.8445706e-07 1.076132e-07 -7.677575e-07 -4.9322688e-07 -344.0609 0 65400 -344.0609 -344.0609 1.5173914e-07 1.5949294e-07 1.3718495e-07 1.5853951e-07 -344.0609 0 65479 -344.0609 -344.0609 -1.1579321e-09 -1.2597226e-09 -1.9163274e-09 -2.9774631e-10 -344.0609 0 Loop time of 0.48741 on 1 procs for 497 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.060899544 -344.060903066 -344.060903066 Force two-norm initial, final = 0.0686214 3.80933e-12 Force max component initial, final = 0.0516484 2.37037e-12 Final line search alpha, max atom move = 1 2.37037e-12 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43638 | 0.43638 | 0.43638 | 0.0 | 89.53 Neigh | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.18 Comm | 0.0084963 | 0.0084963 | 0.0084963 | 0.0 | 1.74 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.11 Other | | 0.04099 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 65479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65479 -344.06056 -344.06056 -1.4437224 -42.886681 40.166395 -1.6108813 -344.06056 0 65500 -344.06057 -344.06057 0.52046386 0.18769542 0.29027679 1.0834194 -344.06057 0 65600 -344.06057 -344.06057 -0.18537849 0.013483199 -0.12049848 -0.44912017 -344.06057 0 65700 -344.06057 -344.06057 -0.032679027 0.027012314 -0.057546222 -0.067503174 -344.06057 0 65800 -344.06057 -344.06057 -0.057162384 -0.0065130649 -0.097850651 -0.067123434 -344.06057 0 65900 -344.06057 -344.06057 -0.0070213509 -0.014037276 -0.014145265 0.0071184888 -344.06057 0 66000 -344.06057 -344.06057 0.00047238497 0.00038048938 0.00059922526 0.00043744026 -344.06057 0 66100 -344.06057 -344.06057 -7.5912469e-06 -5.3917375e-06 -9.788873e-06 -7.5931302e-06 -344.06057 0 66200 -344.06057 -344.06057 7.5368593e-08 5.9892703e-08 9.0221747e-08 7.5991329e-08 -344.06057 0 66235 -344.06057 -344.06057 -2.0742692e-08 1.1511609e-07 1.3022049e-07 -3.0756466e-07 -344.06057 0 Loop time of 0.748084 on 1 procs for 756 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.060563098 -344.060569574 -344.060569574 Force two-norm initial, final = 0.0730222 4.37686e-10 Force max component initial, final = 0.0530454 3.80419e-10 Final line search alpha, max atom move = 1 3.80419e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63885 | 0.63885 | 0.63885 | 0.0 | 85.40 Neigh | 0.0013659 | 0.0013659 | 0.0013659 | 0.0 | 0.18 Comm | 0.013417 | 0.013417 | 0.013417 | 0.0 | 1.79 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.11 Other | | 0.09349 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 66235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66235 -344.05966 -344.05966 4.3835378 -36.453427 42.533515 7.0705262 -344.05966 0 66300 -344.05967 -344.05967 -0.31478051 -0.31139795 -0.457607 -0.17533658 -344.05967 0 66400 -344.05967 -344.05967 -0.27283181 -0.35173532 -0.30319348 -0.16356662 -344.05967 0 66500 -344.05967 -344.05967 -0.19805128 -0.13345356 -0.25186032 -0.20883997 -344.05967 0 66600 -344.05967 -344.05967 -0.027063438 -0.002889016 -0.0079679062 -0.070333392 -344.05967 0 66700 -344.05967 -344.05967 0.0024938114 -0.02265962 0.0088241509 0.021316903 -344.05967 0 66796 -344.05967 -344.05967 0.00013960072 0.0004166884 -5.5199401e-06 7.6336894e-06 -344.05967 0 Loop time of 0.552661 on 1 procs for 561 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.059663392 -344.059668799 -344.059668799 Force two-norm initial, final = 0.0701002 5.89977e-07 Force max component initial, final = 0.0526086 5.15419e-07 Final line search alpha, max atom move = 1 5.15419e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44727 | 0.44727 | 0.44727 | 0.0 | 80.93 Neigh | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.12 Comm | 0.025965 | 0.025965 | 0.025965 | 0.0 | 4.70 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.10 Other | | 0.07813 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 66796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66796 -344.05823 -344.05823 9.0030287 -31.082186 44.960337 13.130935 -344.05823 0 66800 -344.05823 -344.05823 -7.292323 -20.76981 -5.0954982 3.9883388 -344.05823 0 66869 -344.05823 -344.05823 0.081312351 0.073218463 0.084435174 0.086283416 -344.05823 0 Loop time of 0.0613089 on 1 procs for 73 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.0582266 -344.058232651 -344.058232651 Force two-norm initial, final = 0.0698819 0.00021142 Force max component initial, final = 0.0556105 0.000106723 Final line search alpha, max atom move = 1 0.000106723 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055946 | 0.055946 | 0.055946 | 0.0 | 91.25 Neigh | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 1.43 Comm | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 1.74 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.02 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.09 Other | | 0.003359 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 66869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66869 -344.05627 -344.05627 11.911915 -28.652365 47.360484 17.027627 -344.05627 0 66900 -344.05628 -344.05628 -1.3738981 -2.7729476 1.0772826 -2.4260292 -344.05628 0 67000 -344.05628 -344.05628 -0.050770775 0.014958209 -0.27901836 0.11174783 -344.05628 0 67100 -344.05628 -344.05628 -0.031360302 -0.053937501 -0.032803058 -0.0073403457 -344.05628 0 67200 -344.05628 -344.05628 -0.036787568 -0.069172947 0.018582189 -0.059771947 -344.05628 0 67300 -344.05628 -344.05628 0.023996475 0.011127353 0.037795683 0.023066389 -344.05628 0 67400 -344.05628 -344.05628 -5.7552128e-06 0.0001492715 -0.00011532731 -5.1209831e-05 -344.05628 0 67500 -344.05628 -344.05628 -4.8421122e-08 -3.4081729e-07 -4.8096652e-07 6.7652045e-07 -344.05628 0 67600 -344.05628 -344.05628 -2.2949554e-09 1.707722e-08 -2.3192399e-10 -2.3730162e-08 -344.05628 0 67615 -344.05628 -344.05628 1.2165869e-08 -1.3658948e-09 2.0350788e-08 1.7512712e-08 -344.05628 0 Loop time of 0.767756 on 1 procs for 746 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.056270001 -344.056277609 -344.056277609 Force two-norm initial, final = 0.0721045 3.4595e-11 Force max component initial, final = 0.0585797 2.51707e-11 Final line search alpha, max atom move = 1 2.51707e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6323 | 0.6323 | 0.6323 | 0.0 | 82.36 Neigh | 0.015213 | 0.015213 | 0.015213 | 0.0 | 1.98 Comm | 0.041728 | 0.041728 | 0.041728 | 0.0 | 5.44 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.09 Other | | 0.07766 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 67615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67615 -344.0538 -344.0538 14.45066 -27.177248 50.188787 20.340441 -344.0538 0 67700 -344.05381 -344.05381 0.62186621 0.16128816 0.85515856 0.8491519 -344.05381 0 67800 -344.05381 -344.05381 -0.28971496 -0.079700603 -0.1566603 -0.63278397 -344.05381 0 67900 -344.05381 -344.05381 0.49290055 0.28269582 0.41398028 0.78202554 -344.05381 0 68000 -344.05381 -344.05381 -0.0051096967 -0.0035801276 -0.0059472995 -0.0058016629 -344.05381 0 68071 -344.05381 -344.05381 7.1143812e-05 -2.694474e-05 0.00020839977 3.1976408e-05 -344.05381 0 Loop time of 0.468842 on 1 procs for 456 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.053798563 -344.053807659 -344.053807659 Force two-norm initial, final = 0.075546 2.85522e-07 Force max component initial, final = 0.0620787 2.57761e-07 Final line search alpha, max atom move = 1 2.57761e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4021 | 0.4021 | 0.4021 | 0.0 | 85.76 Neigh | 0.0022404 | 0.0022404 | 0.0022404 | 0.0 | 0.48 Comm | 0.0081885 | 0.0081885 | 0.0081885 | 0.0 | 1.75 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.10 Other | | 0.05576 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 68071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68071 -344.05082 -344.05082 17.094878 -25.646791 53.351629 23.579795 -344.05082 0 68100 -344.05083 -344.05083 -5.1005878 -3.3229143 -8.1840368 -3.7948121 -344.05083 0 68200 -344.05083 -344.05083 -0.30097474 0.097228076 -0.26626904 -0.73388327 -344.05083 0 68300 -344.05083 -344.05083 -0.11441264 -0.14922589 0.020516999 -0.21452903 -344.05083 0 68400 -344.05083 -344.05083 -0.1274528 -0.2557776 -0.20278051 0.07619971 -344.05083 0 68500 -344.05083 -344.05083 -0.082166397 -0.040804137 -0.1295505 -0.076144558 -344.05083 0 68573 -344.05083 -344.05083 0.00028339591 7.2116231e-05 0.00015521756 0.00062285395 -344.05083 0 Loop time of 0.486949 on 1 procs for 502 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.050815651 -344.050826485 -344.050826485 Force two-norm initial, final = 0.0795372 8.26769e-07 Force max component initial, final = 0.0659917 7.70426e-07 Final line search alpha, max atom move = 1 7.70426e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35934 | 0.35934 | 0.35934 | 0.0 | 73.79 Neigh | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 0.36 Comm | 0.0085373 | 0.0085373 | 0.0085373 | 0.0 | 1.75 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.10 Other | | 0.1168 | | | 23.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 68573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68573 -344.04733 -344.04733 20.165317 -24.01623 56.869638 27.642543 -344.04733 0 68600 -344.04734 -344.04734 0.85658762 1.1438641 0.79349022 0.63240856 -344.04734 0 68700 -344.04734 -344.04734 -0.96633392 -0.85647956 -1.6601374 -0.38238477 -344.04734 0 68800 -344.04734 -344.04734 -0.36960248 -0.55207961 -0.065318238 -0.4914096 -344.04734 0 68900 -344.04734 -344.04734 -0.15372639 -0.24811755 -0.046161041 -0.16690057 -344.04734 0 69000 -344.04734 -344.04734 0.0033038732 0.0018613568 0.0039541794 0.0040960834 -344.04734 0 69100 -344.04734 -344.04734 0.00061133398 0.00047709624 0.00034845492 0.0010084508 -344.04734 0 69143 -344.04734 -344.04734 -0.00062121975 -0.00049666998 -0.00056049538 -0.0008064939 -344.04734 0 Loop time of 0.588123 on 1 procs for 570 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.047325811 -344.047338667 -344.047338667 Force two-norm initial, final = 0.0845095 1.37281e-06 Force max component initial, final = 0.0703443 9.97592e-07 Final line search alpha, max atom move = 1 9.97592e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46682 | 0.46682 | 0.46682 | 0.0 | 79.38 Neigh | 0.018048 | 0.018048 | 0.018048 | 0.0 | 3.07 Comm | 0.010369 | 0.010369 | 0.010369 | 0.0 | 1.76 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.10 Other | | 0.09214 | | | 15.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 69143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69143 -344.04333 -344.04333 23.526725 -22.317994 60.581471 32.316699 -344.04333 0 69200 -344.04335 -344.04335 1.5191856 1.5801314 1.0491346 1.9282909 -344.04335 0 69300 -344.04335 -344.04335 -0.087802415 -0.16507553 -0.10388937 0.005557653 -344.04335 0 69400 -344.04335 -344.04335 0.0026237426 -0.013680449 -0.013342436 0.034894113 -344.04335 0 69500 -344.04335 -344.04335 -0.16878811 -0.23283501 -0.10446121 -0.16906809 -344.04335 0 69600 -344.04335 -344.04335 0.0027110823 0.0024539752 0.0018692638 0.0038100081 -344.04335 0 69700 -344.04335 -344.04335 0.0012052147 -0.00097141308 0.0046032256 -1.6168399e-05 -344.04335 0 69800 -344.04335 -344.04335 2.2923946e-05 -9.1512657e-05 0.0001490365 1.1247994e-05 -344.04335 0 69900 -344.04335 -344.04335 -8.4455374e-08 -2.4738245e-06 -1.7800971e-06 4.0005555e-06 -344.04335 0 70000 -344.04335 -344.04335 -6.7825845e-08 -4.202386e-08 -1.2472875e-07 -3.6724925e-08 -344.04335 0 70089 -344.04335 -344.04335 -2.1392836e-08 -1.9599241e-08 -2.0107364e-08 -2.4471903e-08 -344.04335 0 Loop time of 0.961504 on 1 procs for 946 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.04333247 -344.043347781 -344.043347781 Force two-norm initial, final = 0.0902849 4.94066e-11 Force max component initial, final = 0.0749369 3.02711e-11 Final line search alpha, max atom move = 1 3.02711e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72454 | 0.72454 | 0.72454 | 0.0 | 75.36 Neigh | 0.0034027 | 0.0034027 | 0.0034027 | 0.0 | 0.35 Comm | 0.041733 | 0.041733 | 0.041733 | 0.0 | 4.34 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.10 Other | | 0.1906 | | | 19.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 70089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70089 -344.03884 -344.03884 26.714269 -20.647227 64.130299 36.659734 -344.03884 0 70100 -344.03886 -344.03886 0.57339451 -11.39793 10.726972 2.3911417 -344.03886 0 70200 -344.03886 -344.03886 -0.023453463 -0.48184595 0.086890787 0.32459478 -344.03886 0 70300 -344.03886 -344.03886 -0.0008540658 0.00069264807 0.0064379882 -0.0096928336 -344.03886 0 70400 -344.03886 -344.03886 -8.0842627e-06 0.0005846266 -0.00058399942 -2.4879973e-05 -344.03886 0 70500 -344.03886 -344.03886 -5.2872079e-08 7.8969192e-08 -3.2003875e-07 8.2453318e-08 -344.03886 0 70600 -344.03886 -344.03886 5.9299568e-09 1.3064164e-08 -2.4843525e-09 7.2100589e-09 -344.03886 0 70605 -344.03886 -344.03886 -2.961906e-09 -5.8354792e-09 -3.1922571e-09 1.4201845e-10 -344.03886 0 Loop time of 0.516292 on 1 procs for 516 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.038841231 -344.038859197 -344.038859197 Force two-norm initial, final = 0.0959933 1.14853e-11 Force max component initial, final = 0.0793283 7.21891e-12 Final line search alpha, max atom move = 1 7.21891e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44538 | 0.44538 | 0.44538 | 0.0 | 86.26 Neigh | 0.0022223 | 0.0022223 | 0.0022223 | 0.0 | 0.43 Comm | 0.024754 | 0.024754 | 0.024754 | 0.0 | 4.79 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.10 Other | | 0.04331 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 70605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70605 -344.03386 -344.03386 29.743191 -18.992358 67.525689 40.69624 -344.03386 0 70700 -344.03388 -344.03388 -0.21142675 -0.36463043 -0.45140337 0.18175356 -344.03388 0 70800 -344.03388 -344.03388 -0.084448278 0.022105341 -0.13612766 -0.13932252 -344.03388 0 70900 -344.03388 -344.03388 -0.059256215 -0.01866064 -0.13583648 -0.023271526 -344.03388 0 71000 -344.03388 -344.03388 -0.01348664 -0.056589885 0.0095097417 0.0066202246 -344.03388 0 71054 -344.03388 -344.03388 -0.0062643515 0.013311483 -0.025696856 -0.0064076815 -344.03388 0 Loop time of 0.439594 on 1 procs for 449 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.033859869 -344.033880606 -344.033880606 Force two-norm initial, final = 0.101569 3.68137e-05 Force max component initial, final = 0.0835303 3.17863e-05 Final line search alpha, max atom move = 1 3.17863e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35805 | 0.35805 | 0.35805 | 0.0 | 81.45 Neigh | 0.019593 | 0.019593 | 0.019593 | 0.0 | 4.46 Comm | 0.019949 | 0.019949 | 0.019949 | 0.0 | 4.54 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.09 Other | | 0.04155 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 71054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71054 -344.0284 -344.0284 32.666974 -17.314711 70.752775 44.562857 -344.0284 0 71100 -344.02842 -344.02842 -0.23660879 0.039839474 -0.55463599 -0.19502985 -344.02842 0 71200 -344.02842 -344.02842 0.35821754 0.87264247 -0.035475585 0.23748573 -344.02842 0 71300 -344.02842 -344.02842 0.045106681 0.073245498 0.061032942 0.0010416035 -344.02842 0 71400 -344.02842 -344.02842 0.0023309751 0.0039299293 0.0029809664 8.2029514e-05 -344.02842 0 71500 -344.02842 -344.02842 -4.9097567e-06 5.4048147e-05 2.6042766e-05 -9.4820183e-05 -344.02842 0 71541 -344.02842 -344.02842 5.3221116e-05 3.9572033e-05 8.7262546e-06 0.00011136506 -344.02842 0 Loop time of 0.523783 on 1 procs for 487 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.028398108 -344.028421695 -344.028421695 Force two-norm initial, final = 0.107017 1.4981e-07 Force max component initial, final = 0.0875244 1.37766e-07 Final line search alpha, max atom move = 1 1.37766e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45061 | 0.45061 | 0.45061 | 0.0 | 86.03 Neigh | 0.0038438 | 0.0038438 | 0.0038438 | 0.0 | 0.73 Comm | 0.0093057 | 0.0093057 | 0.0093057 | 0.0 | 1.78 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.10 Other | | 0.0594 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 71541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71541 -344.02247 -344.02247 35.52802 -15.641857 73.897561 48.328355 -344.02247 0 71600 -344.02249 -344.02249 -2.1105773 0.098814613 -4.6070791 -1.8234674 -344.02249 0 71700 -344.02249 -344.02249 -0.088822938 -0.026478248 -0.22514092 -0.014849645 -344.02249 0 71800 -344.02249 -344.02249 0.04515405 0.064960033 0.022819455 0.047682661 -344.02249 0 71900 -344.02249 -344.02249 0.0016240478 0.0069741704 0.0082960093 -0.010398036 -344.02249 0 71976 -344.02249 -344.02249 0.0019407212 0.0017797967 0.0019182696 0.0021240974 -344.02249 0 Loop time of 0.468322 on 1 procs for 435 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.022467249 -344.022493768 -344.022493768 Force two-norm initial, final = 0.112442 4.17138e-06 Force max component initial, final = 0.0914172 2.62772e-06 Final line search alpha, max atom move = 1 2.62772e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40982 | 0.40982 | 0.40982 | 0.0 | 87.51 Neigh | 0.0049207 | 0.0049207 | 0.0049207 | 0.0 | 1.05 Comm | 0.0084705 | 0.0084705 | 0.0084705 | 0.0 | 1.81 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.10 Other | | 0.04457 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 71976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71976 -344.01608 -344.01608 38.257406 -13.942693 76.892178 51.822734 -344.01608 0 72000 -344.01611 -344.01611 6.7836022 9.7642756 1.0611091 9.5254218 -344.01611 0 72100 -344.01611 -344.01611 0.24252095 -0.073038522 0.67655866 0.12404271 -344.01611 0 72200 -344.01611 -344.01611 0.1766682 0.41014614 -0.021053313 0.14091178 -344.01611 0 72300 -344.01611 -344.01611 0.094647533 0.25973381 -0.049228957 0.073437751 -344.01611 0 72400 -344.01611 -344.01611 -0.00032942984 -0.00052250863 -0.0016722555 0.0012064746 -344.01611 0 72500 -344.01611 -344.01611 1.7261334e-05 1.4196646e-05 1.9613474e-05 1.7973882e-05 -344.01611 0 72600 -344.01611 -344.01611 -1.225112e-08 1.2016638e-07 7.3357442e-08 -2.3027718e-07 -344.01611 0 72660 -344.01611 -344.01611 4.8210374e-08 5.6987936e-08 4.6045129e-08 4.1598056e-08 -344.01611 0 Loop time of 0.664171 on 1 procs for 684 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.016080244 -344.016109669 -344.016109669 Force two-norm initial, final = 0.117631 1.10444e-10 Force max component initial, final = 0.0951246 7.05063e-11 Final line search alpha, max atom move = 1 7.05063e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59686 | 0.59686 | 0.59686 | 0.0 | 89.87 Neigh | 0.0029237 | 0.0029237 | 0.0029237 | 0.0 | 0.44 Comm | 0.024269 | 0.024269 | 0.024269 | 0.0 | 3.65 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.10 Other | | 0.03932 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 72660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72660 -344.00925 -344.00925 40.865934 -12.227647 79.764733 55.060716 -344.00925 0 72700 -344.00928 -344.00928 -0.40290695 -0.50072655 0.91658657 -1.6245809 -344.00928 0 72800 -344.00928 -344.00928 0.098110308 0.2330688 0.10927693 -0.048014799 -344.00928 0 72900 -344.00928 -344.00928 0.066597044 0.008647704 -0.025573545 0.21671697 -344.00928 0 73000 -344.00928 -344.00928 0.17559763 0.10941214 0.16185297 0.2555278 -344.00928 0 73100 -344.00928 -344.00928 0.0028335701 -0.015254463 0.017208806 0.006546368 -344.00928 0 73191 -344.00928 -344.00928 -0.00010766034 0.00056882227 -0.00050966862 -0.00038213466 -344.00928 0 Loop time of 0.514361 on 1 procs for 531 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.009251395 -344.00928368 -344.00928368 Force two-norm initial, final = 0.1226 1.4603e-06 Force max component initial, final = 0.0986814 7.03778e-07 Final line search alpha, max atom move = 1 7.03778e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39657 | 0.39657 | 0.39657 | 0.0 | 77.10 Neigh | 0.0055668 | 0.0055668 | 0.0055668 | 0.0 | 1.08 Comm | 0.041101 | 0.041101 | 0.041101 | 0.0 | 7.99 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.09 Other | | 0.07057 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 73191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73191 -344.002 -344.002 43.36991 -10.483155 82.527897 58.064987 -344.002 0 73200 -344.00203 -344.00203 -3.7201408 -3.3815242 -4.089919 -3.6889791 -344.00203 0 73300 -344.00203 -344.00203 -0.21475688 0.43646912 -0.85748787 -0.22325188 -344.00203 0 73400 -344.00203 -344.00203 0.17604011 -0.036033715 0.34154839 0.22260565 -344.00203 0 73500 -344.00203 -344.00203 -0.011656225 0.02915301 -0.045898835 -0.01822285 -344.00203 0 73600 -344.00203 -344.00203 0.00086085829 0.0012174892 0.0036054398 -0.0022403541 -344.00203 0 73700 -344.00203 -344.00203 8.4745569e-06 5.8688299e-06 1.1952053e-05 7.6027875e-06 -344.00203 0 73800 -344.00203 -344.00203 2.2643732e-08 3.2270022e-08 1.5589264e-08 2.007191e-08 -344.00203 0 73822 -344.00203 -344.00203 9.1510968e-10 -2.1119887e-09 6.6165129e-10 4.1956665e-09 -344.00203 0 Loop time of 0.576393 on 1 procs for 631 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.001996274 -344.00203135 -344.00203135 Force two-norm initial, final = 0.127358 7.00904e-12 Force max component initial, final = 0.102103 5.19097e-12 Final line search alpha, max atom move = 1 5.19097e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51374 | 0.51374 | 0.51374 | 0.0 | 89.13 Neigh | 0.0045714 | 0.0045714 | 0.0045714 | 0.0 | 0.79 Comm | 0.0099945 | 0.0099945 | 0.0099945 | 0.0 | 1.73 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.09 Other | | 0.04747 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 73822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73822 -343.99433 -343.99433 45.777646 -8.7057641 85.188277 60.850424 -343.99433 0 73900 -343.99437 -343.99437 -0.60733886 -0.87015203 0.076194915 -1.0280595 -343.99437 0 74000 -343.99437 -343.99437 -0.44394941 -0.34391581 -0.21901952 -0.76891291 -343.99437 0 74100 -343.99437 -343.99437 -0.26584178 -0.0059810362 -0.35898488 -0.43255943 -343.99437 0 74200 -343.99437 -343.99437 0.22737489 0.41557441 0.080365056 0.18618521 -343.99437 0 74300 -343.99437 -343.99437 1.0788792e-05 0.00023430993 -2.6090088e-06 -0.00019933455 -343.99437 0 74373 -343.99437 -343.99437 -2.0425993e-07 6.5942243e-07 -1.1539229e-06 -1.1827931e-07 -343.99437 0 Loop time of 0.512133 on 1 procs for 551 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.994331573 -343.994369358 -343.994369358 Force two-norm initial, final = 0.131911 1.69888e-09 Force max component initial, final = 0.105399 1.42764e-09 Final line search alpha, max atom move = 1 1.42764e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41722 | 0.41722 | 0.41722 | 0.0 | 81.47 Neigh | 0.016728 | 0.016728 | 0.016728 | 0.0 | 3.27 Comm | 0.0089748 | 0.0089748 | 0.0089748 | 0.0 | 1.75 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.09 Other | | 0.06866 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 74373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74373 -343.98627 -343.98627 48.097895 -6.8874631 87.750726 63.430422 -343.98627 0 74400 -343.98631 -343.98631 4.011315 6.9224234 0.74971324 4.3618082 -343.98631 0 74500 -343.98632 -343.98632 0.29192642 0.59171445 0.19510788 0.088956936 -343.98632 0 74600 -343.98632 -343.98632 0.097787121 0.035991972 0.33635715 -0.078987758 -343.98632 0 74700 -343.98632 -343.98632 -0.14962936 -0.16998214 -0.11950884 -0.1593971 -343.98632 0 74800 -343.98632 -343.98632 -0.0034146344 -0.020406929 0.0048533631 0.0053096628 -343.98632 0 74900 -343.98632 -343.98632 -0.010783658 -0.035864956 -0.0033283308 0.0068423136 -343.98632 0 75000 -343.98632 -343.98632 -0.0016416679 -0.0013762783 -0.0018231773 -0.0017255481 -343.98632 0 75100 -343.98632 -343.98632 2.0794574e-05 1.958042e-05 1.096314e-05 3.1840163e-05 -343.98632 0 75200 -343.98632 -343.98632 -1.2702632e-08 -1.9106486e-07 -1.4157224e-07 2.945292e-07 -343.98632 0 75300 -343.98632 -343.98632 2.6370148e-09 2.2066202e-09 3.0635859e-09 2.6408382e-09 -343.98632 0 75345 -343.98632 -343.98632 8.0432476e-10 1.1038047e-09 4.630462e-10 8.4612341e-10 -343.98632 0 Loop time of 0.576993 on 1 procs for 972 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.986274989 -343.986315403 -343.986315403 Force two-norm initial, final = 0.136265 2.36191e-12 Force max component initial, final = 0.108573 1.36584e-12 Final line search alpha, max atom move = 1 1.36584e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47664 | 0.47664 | 0.47664 | 0.0 | 82.61 Neigh | 0.004842 | 0.004842 | 0.004842 | 0.0 | 0.84 Comm | 0.016146 | 0.016146 | 0.016146 | 0.0 | 2.80 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.014244 | 0.014244 | 0.014244 | 0.0 | 2.47 Other | | 0.06496 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 75345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75345 -343.97785 -343.97785 50.339265 -5.0232068 90.221745 65.819257 -343.97785 0 75400 -343.97789 -343.97789 -3.8626503 -7.7242118 -3.9179158 0.054176644 -343.97789 0 75500 -343.97789 -343.97789 0.00040536968 -0.026653941 0.015822364 0.012047686 -343.97789 0 75600 -343.97789 -343.97789 -0.0017343977 -0.00071976902 -0.0042822468 -0.00020117729 -343.97789 0 75700 -343.97789 -343.97789 7.5546033e-05 7.6751041e-05 7.180557e-05 7.8081487e-05 -343.97789 0 75800 -343.97789 -343.97789 1.0318538e-08 4.448584e-08 -4.3750804e-08 3.0220577e-08 -343.97789 0 75900 -343.97789 -343.97789 2.765919e-09 2.9906379e-09 6.5904504e-09 -1.2833314e-09 -343.97789 0 75905 -343.97789 -343.97789 -1.6974853e-08 -2.2474936e-08 -1.3951566e-08 -1.4498058e-08 -343.97789 0 Loop time of 0.273526 on 1 procs for 560 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.977845155 -343.977888105 -343.977888105 Force two-norm initial, final = 0.140429 3.74294e-11 Force max component initial, final = 0.111635 2.78114e-11 Final line search alpha, max atom move = 1 2.78114e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2236 | 0.2236 | 0.2236 | 0.0 | 81.75 Neigh | 0.0075006 | 0.0075006 | 0.0075006 | 0.0 | 2.74 Comm | 0.0099621 | 0.0099621 | 0.0099621 | 0.0 | 3.64 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.04 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.19 Other | | 0.03184 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 23 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75905 -343.96906 -343.96906 52.509789 -3.10782 92.607029 68.030157 -343.96906 0 76000 -343.96911 -343.96911 0.068014394 -0.0016659778 -0.064825152 0.27053431 -343.96911 0 76057 -343.96911 -343.96911 -0.037658894 -0.057190436 -0.049587462 -0.0061987854 -343.96911 0 Loop time of 0.09512 on 1 procs for 152 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.969061514 -343.969106894 -343.969106894 Force two-norm initial, final = 0.144416 9.94857e-05 Force max component initial, final = 0.114591 7.07728e-05 Final line search alpha, max atom move = 1 7.07728e-05 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076325 | 0.076325 | 0.076325 | 0.0 | 80.24 Neigh | 0.006109 | 0.006109 | 0.006109 | 0.0 | 6.42 Comm | 0.0032623 | 0.0032623 | 0.0032623 | 0.0 | 3.43 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.21 Other | | 0.009204 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 76057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76057 -343.95994 -343.95994 54.580072 -1.1939396 94.863153 70.071002 -343.95994 0 76100 -343.95999 -343.95999 -1.0559003 -1.9339521 4.1006449 -5.3343935 -343.95999 0 76200 -343.95999 -343.95999 0.046016953 0.10907698 0.036510196 -0.0075363199 -343.95999 0 76300 -343.95999 -343.95999 0.004188532 0.0047618623 0.0017773363 0.0060263974 -343.95999 0 76400 -343.95999 -343.95999 0.0021332942 0.0045058729 0.011158635 -0.0092646255 -343.95999 0 76500 -343.95999 -343.95999 3.9567313e-08 1.9402336e-07 2.4153623e-07 -3.1685765e-07 -343.95999 0 76600 -343.95999 -343.95999 -7.1847576e-08 -8.8165806e-08 -5.4232149e-08 -7.3144774e-08 -343.95999 0 76698 -343.95999 -343.95999 1.6930443e-09 2.952385e-10 1.9299308e-09 2.8539636e-09 -343.95999 0 Loop time of 0.578172 on 1 procs for 641 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.959944145 -343.95999196 -343.95999196 Force two-norm initial, final = 0.148189 4.61399e-12 Force max component initial, final = 0.117388 3.53171e-12 Final line search alpha, max atom move = 1 3.53171e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48644 | 0.48644 | 0.48644 | 0.0 | 84.13 Neigh | 0.0056019 | 0.0056019 | 0.0056019 | 0.0 | 0.97 Comm | 0.023038 | 0.023038 | 0.023038 | 0.0 | 3.98 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.10 Other | | 0.06243 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76698 -343.95051 -343.95051 56.668284 0.89478281 97.141723 71.968345 -343.95051 0 76700 -343.95052 -343.95052 -11.431474 -7.5873209 -9.3557063 -17.351395 -343.95052 0 76800 -343.95056 -343.95056 -0.7966055 -0.79637418 -0.81112446 -0.78231786 -343.95056 0 76900 -343.95056 -343.95056 -0.010953889 0.13350348 -0.025693085 -0.14067206 -343.95056 0 77000 -343.95056 -343.95056 0.02005101 0.019873945 0.025396578 0.014882507 -343.95056 0 77100 -343.95056 -343.95056 -5.4978033e-07 2.2842436e-05 -9.2943584e-05 6.8451807e-05 -343.95056 0 77200 -343.95056 -343.95056 7.7548589e-08 -3.7842258e-07 1.767491e-07 4.3431924e-07 -343.95056 0 77274 -343.95056 -343.95056 7.5044489e-09 2.1352306e-08 -7.2205648e-08 7.3366688e-08 -343.95056 0 Loop time of 0.317483 on 1 procs for 576 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.950514192 -343.950564106 -343.950564106 Force two-norm initial, final = 0.151912 1.3146e-10 Force max component initial, final = 0.120213 9.07937e-11 Final line search alpha, max atom move = 1 9.07937e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24805 | 0.24805 | 0.24805 | 0.0 | 78.13 Neigh | 0.0047863 | 0.0047863 | 0.0047863 | 0.0 | 1.51 Comm | 0.009136 | 0.009136 | 0.009136 | 0.0 | 2.88 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.04 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.15 Other | | 0.05492 | | | 17.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 77274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77274 -343.94079 -343.94079 58.670335 2.990223 99.30113 73.719652 -343.94079 0 77300 -343.94084 -343.94084 -0.64188532 2.9838227 -3.5095171 -1.3999616 -343.94084 0 77400 -343.94084 -343.94084 0.093415397 0.11677913 0.017939323 0.14552774 -343.94084 0 77500 -343.94084 -343.94084 0.032265321 0.044455513 0.026169508 0.02617094 -343.94084 0 77600 -343.94084 -343.94084 0.029591108 0.096670848 0.0015627316 -0.0094602543 -343.94084 0 77700 -343.94084 -343.94084 0.00016016778 -0.00079158392 0.00099986867 0.00027221859 -343.94084 0 77800 -343.94084 -343.94084 -6.20934e-07 3.3512103e-06 -4.5371119e-06 -6.7690045e-07 -343.94084 0 77900 -343.94084 -343.94084 -7.5122472e-09 -1.5281082e-08 -8.092937e-09 8.3727772e-10 -343.94084 0 78000 -343.94084 -343.94084 1.8114213e-09 2.6140417e-10 2.2473889e-09 2.9254709e-09 -343.94084 0 78022 -343.94084 -343.94084 -1.3320348e-08 -1.27134e-08 -1.0352504e-08 -1.689514e-08 -343.94084 0 Loop time of 0.693218 on 1 procs for 748 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.940792806 -343.940844973 -343.940844973 Force two-norm initial, final = 0.155449 2.92887e-11 Force max component initial, final = 0.122891 2.09093e-11 Final line search alpha, max atom move = 1 2.09093e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53977 | 0.53977 | 0.53977 | 0.0 | 77.86 Neigh | 0.023397 | 0.023397 | 0.023397 | 0.0 | 3.38 Comm | 0.023324 | 0.023324 | 0.023324 | 0.0 | 3.36 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.10 Other | | 0.1059 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 78022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78022 -343.9308 -343.9308 60.629641 5.1531769 101.39471 75.341033 -343.9308 0 78100 -343.93086 -343.93086 -0.26383636 -0.39604831 0.46306692 -0.85852769 -343.93086 0 78200 -343.93086 -343.93086 0.0022492778 0.022013918 -0.034729763 0.019463679 -343.93086 0 78300 -343.93086 -343.93086 2.5704808e-05 -0.00017573107 -1.2944154e-05 0.00026578965 -343.93086 0 78305 -343.93086 -343.93086 -0.00056261674 -0.0014477502 -0.00061395105 0.00037385101 -343.93086 0 Loop time of 0.255571 on 1 procs for 283 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.93080235 -343.930856631 -343.930856631 Force two-norm initial, final = 0.158863 2.04652e-06 Force max component initial, final = 0.125488 1.79191e-06 Final line search alpha, max atom move = 1 1.79191e-06 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17399 | 0.17399 | 0.17399 | 0.0 | 68.08 Neigh | 0.020157 | 0.020157 | 0.020157 | 0.0 | 7.89 Comm | 0.0184 | 0.0184 | 0.0184 | 0.0 | 7.20 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.10 Other | | 0.04272 | | | 16.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 78305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78305 -343.92057 -343.92057 62.552024 7.3855492 103.42637 76.844149 -343.92057 0 78400 -343.92062 -343.92062 -0.65546642 -1.1424992 -0.69917923 -0.1247208 -343.92062 0 78500 -343.92062 -343.92062 0.11360869 0.097176265 0.13567016 0.10797964 -343.92062 0 78509 -343.92062 -343.92062 0.0026735291 0.0056523126 0.066033456 -0.063665181 -343.92062 0 Loop time of 0.137232 on 1 procs for 204 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.920565424 -343.920621758 -343.920621758 Force two-norm initial, final = 0.16217 0.000119083 Force max component initial, final = 0.128008 8.17265e-05 Final line search alpha, max atom move = 1 8.17265e-05 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096835 | 0.096835 | 0.096835 | 0.0 | 70.56 Neigh | 0.0067961 | 0.0067961 | 0.0067961 | 0.0 | 4.95 Comm | 0.0035946 | 0.0035946 | 0.0035946 | 0.0 | 2.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.02 Modify | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.10 Other | | 0.02984 | | | 21.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 78509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78509 -343.91011 -343.91011 64.44766 9.7004127 105.46802 78.174549 -343.91011 0 78600 -343.91016 -343.91016 0.8825051 -0.59408081 2.6622468 0.57934927 -343.91016 0 78700 -343.91016 -343.91016 0.015110135 0.0071687306 0.023481952 0.014679722 -343.91016 0 78800 -343.91016 -343.91016 0.0088986858 -0.0071950007 0.016593248 0.01729781 -343.91016 0 78900 -343.91016 -343.91016 0.00083600948 0.0007514259 0.0010504717 0.0007061308 -343.91016 0 79000 -343.91016 -343.91016 -5.1912634e-09 -7.4282367e-08 6.2429922e-08 -3.7213451e-09 -343.91016 0 79037 -343.91016 -343.91016 3.7536383e-09 -7.2931462e-10 2.2670204e-09 9.7232093e-09 -343.91016 0 Loop time of 0.239238 on 1 procs for 528 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.910105252 -343.910163573 -343.910163573 Force two-norm initial, final = 0.165406 1.48646e-11 Force max component initial, final = 0.130542 1.20352e-11 Final line search alpha, max atom move = 1 1.20352e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19423 | 0.19423 | 0.19423 | 0.0 | 81.19 Neigh | 0.0057952 | 0.0057952 | 0.0057952 | 0.0 | 2.42 Comm | 0.0091302 | 0.0091302 | 0.0091302 | 0.0 | 3.82 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.04 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.20 Other | | 0.02952 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 79037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79037 -343.89945 -343.89945 66.313673 12.079155 107.32455 79.537316 -343.89945 0 79100 -343.8995 -343.8995 0.31550081 9.0997155 1.079678 -9.2328911 -343.8995 0 79200 -343.89951 -343.89951 0.019162159 -0.07508261 0.12866744 0.0039016419 -343.89951 0 79235 -343.89951 -343.89951 -0.00048480271 0.008965651 0.0049112172 -0.015331276 -343.89951 0 Loop time of 0.0845761 on 1 procs for 198 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.899445492 -343.899505811 -343.899505811 Force two-norm initial, final = 0.168525 5.15166e-05 Force max component initial, final = 0.132847 1.89779e-05 Final line search alpha, max atom move = 1 1.89779e-05 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06605 | 0.06605 | 0.06605 | 0.0 | 78.10 Neigh | 0.005758 | 0.005758 | 0.005758 | 0.0 | 6.81 Comm | 0.0033381 | 0.0033381 | 0.0033381 | 0.0 | 3.95 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.04 Modify | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.18 Other | | 0.009248 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 79235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79235 -343.88861 -343.88861 67.780498 14.140869 108.77112 80.429501 -343.88861 0 79300 -343.88867 -343.88867 -4.8361317 -2.72157 -8.4988127 -3.2880126 -343.88867 0 79400 -343.88867 -343.88867 -0.087047193 -0.064119371 0.20629104 -0.40331325 -343.88867 0 79500 -343.88867 -343.88867 -0.54511959 -0.70600095 -0.25003285 -0.67932497 -343.88867 0 79600 -343.88867 -343.88867 -0.10178337 -0.16642868 -0.12001586 -0.018905561 -343.88867 0 79700 -343.88867 -343.88867 -0.00085916783 -0.0046426546 0.0023629423 -0.00029779121 -343.88867 0 79800 -343.88867 -343.88867 -2.562704e-06 -8.0943747e-06 -9.5690341e-06 9.9752968e-06 -343.88867 0 79900 -343.88867 -343.88867 -1.9058524e-09 4.7239602e-10 -2.6423474e-09 -3.5476057e-09 -343.88867 0 79919 -343.88867 -343.88867 5.5920847e-10 2.7697267e-09 2.3799578e-11 -1.1159009e-09 -343.88867 0 Loop time of 0.310497 on 1 procs for 684 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 = -343.888610828 -343.888672816 -343.888672816 Force two-norm initial, final = 0.170884 5.84751e-12 Force max component initial, final = 0.134645 3.42887e-12 Final line search alpha, max atom move = 1 3.42887e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25173 | 0.25173 | 0.25173 | 0.0 | 81.07 Neigh | 0.0075717 | 0.0075717 | 0.0075717 | 0.0 | 2.44 Comm | 0.012032 | 0.012032 | 0.012032 | 0.0 | 3.88 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.05 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.20 Other | | 0.03841 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 79919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79919 -343.87764 -343.87764 66.605535 13.472179 107.17946 79.16497 -343.87764 0 80000 -343.8777 -343.8777 -0.50476101 -0.96322553 0.97576842 -1.5268259 -343.8777 0 80100 -343.8777 -343.8777 0.21921985 -0.051907232 0.22631213 0.48325467 -343.8777 0 80200 -343.8777 -343.8777 0.0068221049 0.0056936794 -0.00063955099 0.015412186 -343.8777 0 80300 -343.8777 -343.8777 -4.0646269e-06 0.0012178009 -0.0026352191 0.0014052243 -343.8777 0 80400 -343.8777 -343.8777 1.094787e-06 -3.5096863e-07 -1.2769778e-06 4.9123075e-06 -343.8777 0 80495 -343.8777 -343.8777 1.9002108e-08 1.0413431e-07 1.577186e-07 -2.0484659e-07 -343.8777 0 Loop time of 0.266916 on 1 procs for 576 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 = -343.877636224 -343.877696731 -343.877696731 Force two-norm initial, final = 0.168257 3.82846e-10 Force max component initial, final = 0.132682 2.53599e-10 Final line search alpha, max atom move = 1 2.53599e-10 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21677 | 0.21677 | 0.21677 | 0.0 | 81.21 Neigh | 0.0066621 | 0.0066621 | 0.0066621 | 0.0 | 2.50 Comm | 0.010199 | 0.010199 | 0.010199 | 0.0 | 3.82 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.03 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.21 Other | | 0.03264 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 80495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80495 -343.86656 -343.86656 64.687616 12.175789 104.68498 77.202077 -343.86656 0 80500 -343.86659 -343.86659 23.810703 -70.021693 25.241411 116.21239 -343.86659 0 80600 -343.86662 -343.86662 -0.093617183 0.027395682 -0.037807925 -0.27043931 -343.86662 0 80700 -343.86662 -343.86662 -0.040459867 -0.089716429 0.011631307 -0.043294478 -343.86662 0 80799 -343.86662 -343.86662 -0.00038124064 0.00081584242 -0.00038285357 -0.0015767108 -343.86662 0 Loop time of 0.267175 on 1 procs for 304 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.866564269 -343.866622412 -343.866622412 Force two-norm initial, final = 0.164139 3.74156e-06 Force max component initial, final = 0.129601 1.95207e-06 Final line search alpha, max atom move = 1 1.95207e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20382 | 0.20382 | 0.20382 | 0.0 | 76.29 Neigh | 0.0073941 | 0.0073941 | 0.0073941 | 0.0 | 2.77 Comm | 0.018197 | 0.018197 | 0.018197 | 0.0 | 6.81 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.12 Other | | 0.0374 | | | 14.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 80799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80799 -343.85544 -343.85544 62.821462 11.09406 102.17647 75.193854 -343.85544 0 80800 -343.85544 -343.85544 -24.187857 -58.354507 7.8406188 -22.049683 -343.85544 0 80900 -343.8555 -343.8555 0.25280517 0.53640527 0.26052314 -0.038512913 -343.8555 0 81000 -343.8555 -343.8555 -0.0062952954 -0.01082103 0.022180712 -0.030245568 -343.8555 0 81100 -343.8555 -343.8555 -0.02659598 -0.054566373 -0.00011964207 -0.025101925 -343.8555 0 81135 -343.8555 -343.8555 0.0047281907 0.025365219 -0.0056951004 -0.0054855464 -343.8555 0 Loop time of 0.15775 on 1 procs for 336 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.855440103 -343.855495985 -343.855495985 Force two-norm initial, final = 0.160011 3.36699e-05 Force max component initial, final = 0.126503 3.14069e-05 Final line search alpha, max atom move = 1 3.14069e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12452 | 0.12452 | 0.12452 | 0.0 | 78.94 Neigh | 0.0077438 | 0.0077438 | 0.0077438 | 0.0 | 4.91 Comm | 0.0062108 | 0.0062108 | 0.0062108 | 0.0 | 3.94 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.05 Modify | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.20 Other | | 0.01888 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 81135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81135 -343.84431 -343.84431 61.01468 10.248456 99.650488 73.145097 -343.84431 0 81200 -343.84436 -343.84436 -0.84886612 0.38554531 -0.87601621 -2.0561275 -343.84436 0 81300 -343.84436 -343.84436 0.12390797 0.028257464 0.24685838 0.096608054 -343.84436 0 81400 -343.84436 -343.84436 0.04509171 -0.056550035 0.13035851 0.06146665 -343.84436 0 81500 -343.84436 -343.84436 0.064176583 0.21882514 -0.46877114 0.44247575 -343.84436 0 81600 -343.84436 -343.84436 -0.00027275067 -3.9495225e-05 0.00056961901 -0.0013483758 -343.84436 0 81700 -343.84436 -343.84436 -3.8587398e-06 -8.2398978e-06 -5.6892285e-06 2.3529068e-06 -343.84436 0 81709 -343.84436 -343.84436 9.7660538e-08 3.327167e-06 -7.2443945e-06 4.2102092e-06 -343.84436 0 Loop time of 0.247255 on 1 procs for 574 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.844309904 -343.844363631 -343.844363631 Force two-norm initial, final = 0.155873 1.99802e-08 Force max component initial, final = 0.123382 8.96955e-09 Final line search alpha, max atom move = 1 8.96955e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20062 | 0.20062 | 0.20062 | 0.0 | 81.14 Neigh | 0.006268 | 0.006268 | 0.006268 | 0.0 | 2.54 Comm | 0.0094135 | 0.0094135 | 0.0094135 | 0.0 | 3.81 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.04 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.20 Other | | 0.03034 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81709 -343.83322 -343.83322 59.25294 9.5628853 97.123295 71.072639 -343.83322 0 81800 -343.83327 -343.83327 1.037479 1.2373887 0.76274152 1.1123068 -343.83327 0 81900 -343.83327 -343.83327 0.24418332 -0.010449323 0.75029411 -0.0072948145 -343.83327 0 82000 -343.83327 -343.83327 0.043754643 0.030818626 0.10957555 -0.0091302433 -343.83327 0 82100 -343.83327 -343.83327 -0.0038573725 -0.0044625012 -0.056029754 0.048920138 -343.83327 0 82200 -343.83327 -343.83327 4.3270653e-05 -0.00046622546 0.00047493522 0.0001211022 -343.83327 0 82300 -343.83327 -343.83327 2.8858401e-08 8.9198999e-07 2.6717812e-07 -1.0725929e-06 -343.83327 0 82351 -343.83327 -343.83327 4.1312191e-07 3.9372517e-07 3.3213963e-07 5.1350094e-07 -343.83327 0 Loop time of 0.284185 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.83321987 -343.83327161 -343.83327161 Force two-norm initial, final = 0.151742 9.63954e-10 Force max component initial, final = 0.12026 6.35849e-10 Final line search alpha, max atom move = 1 6.35849e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23037 | 0.23037 | 0.23037 | 0.0 | 81.06 Neigh | 0.0074859 | 0.0074859 | 0.0074859 | 0.0 | 2.63 Comm | 0.011013 | 0.011013 | 0.011013 | 0.0 | 3.88 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.04 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.20 Other | | 0.03464 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 82351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82351 -343.82222 -343.82222 57.551858 9.110996 94.578544 68.966034 -343.82222 0 82400 -343.82227 -343.82227 1.0090423 1.496319 0.26686897 1.2639388 -343.82227 0 82500 -343.82227 -343.82227 0.21547849 0.58798966 -0.054824205 0.11327 -343.82227 0 82600 -343.82227 -343.82227 0.20635467 0.11736513 0.1952489 0.30644997 -343.82227 0 82700 -343.82227 -343.82227 -0.031489532 -0.058106837 -0.055409464 0.019047706 -343.82227 0 82800 -343.82227 -343.82227 0.0075641073 -0.026904857 0.0088690741 0.040728105 -343.82227 0 82900 -343.82227 -343.82227 2.4036521e-05 4.2505886e-05 1.0796525e-05 1.8807152e-05 -343.82227 0 83000 -343.82227 -343.82227 2.0255481e-06 8.1064521e-07 8.8710937e-06 -3.6050946e-06 -343.82227 0 83034 -343.82227 -343.82227 8.7891275e-06 8.8571482e-06 6.6785936e-06 1.0831641e-05 -343.82227 0 Loop time of 0.287785 on 1 procs for 683 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.822216402 -343.822266291 -343.822266291 Force two-norm initial, final = 0.147601 1.9215e-08 Force max component initial, final = 0.117115 1.34131e-08 Final line search alpha, max atom move = 1 1.34131e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23665 | 0.23665 | 0.23665 | 0.0 | 82.23 Neigh | 0.0046284 | 0.0046284 | 0.0046284 | 0.0 | 1.61 Comm | 0.0108 | 0.0108 | 0.0108 | 0.0 | 3.75 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.05 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.20 Other | | 0.035 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 21 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83034 -343.81135 -343.81135 55.283327 8.1960822 91.316417 66.337481 -343.81135 0 83100 -343.81139 -343.81139 1.8102911 1.9678537 2.187845 1.2751746 -343.81139 0 83200 -343.81139 -343.81139 -0.0096260968 -0.098496702 -0.0060285993 0.075647011 -343.81139 0 83261 -343.81139 -343.81139 0.054896491 0.047436052 0.068234788 0.049018634 -343.81139 0 Loop time of 0.107322 on 1 procs for 227 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 = -343.811346836 -343.811394475 -343.811394475 Force two-norm initial, final = 0.14231 0.000148195 Force max component initial, final = 0.113081 8.44975e-05 Final line search alpha, max atom move = 1 8.44975e-05 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085272 | 0.085272 | 0.085272 | 0.0 | 79.45 Neigh | 0.0046263 | 0.0046263 | 0.0046263 | 0.0 | 4.31 Comm | 0.0042038 | 0.0042038 | 0.0042038 | 0.0 | 3.92 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.03 Modify | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.19 Other | | 0.01298 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 83261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83261 -343.80067 -343.80067 50.473694 4.7245666 85.094008 61.602509 -343.80067 0 83300 -343.80071 -343.80071 -11.990655 -12.066243 -15.378609 -8.5271119 -343.80071 0 83400 -343.80071 -343.80071 -0.20565705 -0.34188909 -0.15725128 -0.11783079 -343.80071 0 83500 -343.80071 -343.80071 0.16187094 0.28778164 0.15553318 0.042298011 -343.80071 0 83600 -343.80071 -343.80071 0.017034547 0.0046045373 -0.0058747057 0.052373809 -343.80071 0 83700 -343.80071 -343.80071 0.0011938597 0.00083615099 0.0009578179 0.0017876103 -343.80071 0 83752 -343.80071 -343.80071 -0.00057108993 -0.00087453661 -0.00023603605 -0.00060269712 -343.80071 0 Loop time of 0.26116 on 1 procs for 491 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.800670119 -343.800712347 -343.800712347 Force two-norm initial, final = 0.132266 1.39458e-06 Force max component initial, final = 0.105381 1.08311e-06 Final line search alpha, max atom move = 1 1.08311e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21946 | 0.21946 | 0.21946 | 0.0 | 84.03 Neigh | 0.004236 | 0.004236 | 0.004236 | 0.0 | 1.62 Comm | 0.0085683 | 0.0085683 | 0.0085683 | 0.0 | 3.28 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.04 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.17 Other | | 0.02836 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 83752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83752 -343.79025 -343.79025 45.146162 0.92625093 78.159755 56.352482 -343.79025 0 83800 -343.79029 -343.79029 -3.007581 1.7538285 -6.2936611 -4.4829105 -343.79029 0 83900 -343.79029 -343.79029 -0.060911701 0.43182179 -0.053901893 -0.560655 -343.79029 0 84000 -343.79029 -343.79029 0.017315866 0.012372053 0.012141849 0.027433697 -343.79029 0 84100 -343.79029 -343.79029 8.5873252e-05 0.00034404215 0.000502977 -0.0005893994 -343.79029 0 84177 -343.79029 -343.79029 9.3704052e-07 -1.1328464e-06 3.2032143e-06 7.4075366e-07 -343.79029 0 Loop time of 0.386715 on 1 procs for 425 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.790250143 -343.790286995 -343.790286995 Force two-norm initial, final = 0.121229 4.35678e-09 Force max component initial, final = 0.0967984 3.96704e-09 Final line search alpha, max atom move = 1 3.96704e-09 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34295 | 0.34295 | 0.34295 | 0.0 | 88.68 Neigh | 0.0048754 | 0.0048754 | 0.0048754 | 0.0 | 1.26 Comm | 0.015321 | 0.015321 | 0.015321 | 0.0 | 3.96 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.11 Other | | 0.02308 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 84177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84177 -343.78015 -343.78015 39.984073 -2.4971824 71.301856 51.147544 -343.78015 0 84200 -343.78018 -343.78018 -1.0180327 -1.6075305 -1.3344096 -0.11215804 -343.78018 0 84300 -343.78019 -343.78019 -0.0068828979 0.025622829 -0.0091166987 -0.037154824 -343.78019 0 84400 -343.78019 -343.78019 0.030676794 0.027818032 0.038037055 0.026175294 -343.78019 0 84500 -343.78019 -343.78019 -3.0755639e-05 0.0037144053 -0.0032439134 -0.00056275878 -343.78019 0 84600 -343.78019 -343.78019 -2.92993e-07 -4.4742179e-07 -8.5872426e-08 -3.4568478e-07 -343.78019 0 84631 -343.78019 -343.78019 6.6054697e-07 7.3625541e-07 6.8685497e-07 5.5853053e-07 -343.78019 0 Loop time of 0.438456 on 1 procs for 454 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.780154425 -343.780186041 -343.780186041 Force two-norm initial, final = 0.110464 1.51008e-09 Force max component initial, final = 0.088309 9.11929e-10 Final line search alpha, max atom move = 1 9.11929e-10 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34279 | 0.34279 | 0.34279 | 0.0 | 78.18 Neigh | 0.018443 | 0.018443 | 0.018443 | 0.0 | 4.21 Comm | 0.0084877 | 0.0084877 | 0.0084877 | 0.0 | 1.94 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.11 Other | | 0.06816 | | | 15.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 84631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84631 -343.77045 -343.77045 34.923892 -5.6060858 64.444701 45.93306 -343.77045 0 84700 -343.77048 -343.77048 -0.83911883 -1.0893696 -0.34183757 -1.0861493 -343.77048 0 84800 -343.77048 -343.77048 -0.12161716 0.13744207 -0.25221169 -0.25008186 -343.77048 0 84900 -343.77048 -343.77048 -0.046701218 0.054026072 -0.090233112 -0.10389661 -343.77048 0 85000 -343.77048 -343.77048 -0.01659757 -0.015190344 -0.021940337 -0.012662029 -343.77048 0 85100 -343.77048 -343.77048 -0.0001436289 0.00017441324 0.00025366442 -0.00085896434 -343.77048 0 85200 -343.77048 -343.77048 -1.2585173e-07 -1.8818401e-06 9.0724888e-07 5.9703598e-07 -343.77048 0 85300 -343.77048 -343.77048 -1.2968683e-08 -4.2902961e-08 -1.8839778e-08 2.2836688e-08 -343.77048 0 85359 -343.77048 -343.77048 4.8577501e-09 -3.0433539e-08 4.6350887e-08 -1.3440978e-09 -343.77048 0 Loop time of 0.638648 on 1 procs for 728 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.770450318 -343.770477052 -343.770477052 Force two-norm initial, final = 0.0998571 7.07651e-11 Force max component initial, final = 0.0798194 5.74082e-11 Final line search alpha, max atom move = 1 5.74082e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54638 | 0.54638 | 0.54638 | 0.0 | 85.55 Neigh | 0.0039859 | 0.0039859 | 0.0039859 | 0.0 | 0.62 Comm | 0.013755 | 0.013755 | 0.013755 | 0.0 | 2.15 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.10 Other | | 0.07376 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 85359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85359 -343.76121 -343.76121 29.960808 -8.4063055 57.583291 40.705439 -343.76121 0 85400 -343.76123 -343.76123 -1.4316899 1.5526768 -2.6731224 -3.174624 -343.76123 0 85500 -343.76123 -343.76123 0.14076536 0.10024437 0.03667679 0.28537491 -343.76123 0 85600 -343.76123 -343.76123 0.3323664 0.5432967 0.19451998 0.25928252 -343.76123 0 85700 -343.76123 -343.76123 0.12484579 0.066362031 0.14397998 0.16419537 -343.76123 0 85800 -343.76123 -343.76123 -0.016684269 0.087367548 -0.02528875 -0.1121316 -343.76123 0 85900 -343.76123 -343.76123 -0.00016963502 -0.00025143645 4.0835632e-05 -0.00029830426 -343.76123 0 86000 -343.76123 -343.76123 2.2954248e-06 1.6105702e-05 1.2675819e-05 -2.1895246e-05 -343.76123 0 86100 -343.76123 -343.76123 1.4238548e-08 -2.7519588e-07 -2.1922516e-07 5.3713669e-07 -343.76123 0 86139 -343.76123 -343.76123 -1.9057279e-08 1.0857241e-07 -1.5172706e-07 -1.4017185e-08 -343.76123 0 Loop time of 0.741746 on 1 procs for 780 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.761205383 -343.76122762 -343.76122762 Force two-norm initial, final = 0.0894104 2.36506e-10 Force max component initial, final = 0.0713236 1.87929e-10 Final line search alpha, max atom move = 1 1.87929e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55758 | 0.55758 | 0.55758 | 0.0 | 75.17 Neigh | 0.018138 | 0.018138 | 0.018138 | 0.0 | 2.45 Comm | 0.013977 | 0.013977 | 0.013977 | 0.0 | 1.88 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.10 Other | | 0.1511 | | | 20.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 86139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86139 -343.75249 -343.75249 25.088729 -10.904759 50.711598 35.459347 -343.75249 0 86200 -343.75251 -343.75251 0.27481464 0.013156378 0.6190396 0.19224795 -343.75251 0 86300 -343.75251 -343.75251 0.18641571 0.58556233 -0.35284851 0.32653331 -343.75251 0 86400 -343.75251 -343.75251 0.27283741 0.039833679 0.30976079 0.46891777 -343.75251 0 86500 -343.75251 -343.75251 -0.0027673792 0.010550211 -0.056389068 0.037536719 -343.75251 0 86600 -343.75251 -343.75251 -0.00083181244 -0.0021107053 -0.0025409282 0.0021561962 -343.75251 0 86700 -343.75251 -343.75251 -5.1101948e-05 0.00034001926 -3.8458797e-05 -0.00045486631 -343.75251 0 86800 -343.75251 -343.75251 -2.8152968e-07 -3.5667381e-07 -1.5754768e-06 1.0875616e-06 -343.75251 0 86900 -343.75251 -343.75251 -1.012457e-07 -7.5828153e-08 -8.6308915e-08 -1.4160002e-07 -343.75251 0 87000 -343.75251 -343.75251 -7.8594527e-09 -1.0317655e-08 -1.6093031e-08 2.8323283e-09 -343.75251 0 87027 -343.75251 -343.75251 -2.5931362e-09 -1.6291766e-09 -1.9821312e-09 -4.1681009e-09 -343.75251 0 Loop time of 0.86865 on 1 procs for 888 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.7524873 -343.752505461 -343.752505461 Force two-norm initial, final = 0.0791353 7.05966e-12 Force max component initial, final = 0.0628142 5.16292e-12 Final line search alpha, max atom move = 1 5.16292e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68668 | 0.68668 | 0.68668 | 0.0 | 79.05 Neigh | 0.020507 | 0.020507 | 0.020507 | 0.0 | 2.36 Comm | 0.032004 | 0.032004 | 0.032004 | 0.0 | 3.68 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.11 Other | | 0.1283 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 87027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87027 -343.74436 -343.74436 20.3008 -13.108557 43.822734 30.188222 -343.74436 0 87100 -343.74438 -343.74438 -0.99151447 -1.1521121 -0.12143627 -1.700995 -343.74438 0 87200 -343.74438 -343.74438 -0.58702572 -0.95578087 -0.85480455 0.049508256 -343.74438 0 87300 -343.74438 -343.74438 -0.26967772 -0.24611584 -0.5325035 -0.030413808 -343.74438 0 87400 -343.74438 -343.74438 -0.52103117 -0.32170158 -0.94002847 -0.30136345 -343.74438 0 87500 -343.74438 -343.74438 0.12525965 0.20078401 0.085395031 0.089599894 -343.74438 0 87600 -343.74438 -343.74438 -0.023031632 -0.053267521 -0.032878234 0.017050858 -343.74438 0 87700 -343.74438 -343.74438 -0.021285753 0.009980227 0.058753569 -0.13259106 -343.74438 0 87800 -343.74438 -343.74438 0.0023082899 0.012112366 -0.019844083 0.014656586 -343.74438 0 87900 -343.74438 -343.74438 0.00015767395 6.4788851e-05 0.00020067094 0.00020756208 -343.74438 0 87975 -343.74438 -343.74438 -1.4445909e-07 1.3486437e-07 -1.4869881e-07 -4.1954282e-07 -343.74438 0 Loop time of 0.587754 on 1 procs for 948 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.74436397 -343.744378515 -343.744378515 Force two-norm initial, final = 0.0690609 8.28591e-10 Force max component initial, final = 0.0542827 5.19689e-10 Final line search alpha, max atom move = 1 5.19689e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48295 | 0.48295 | 0.48295 | 0.0 | 82.17 Neigh | 0.0038855 | 0.0038855 | 0.0038855 | 0.0 | 0.66 Comm | 0.028682 | 0.028682 | 0.028682 | 0.0 | 4.88 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.15 Other | | 0.07119 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 87975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87975 -343.7369 -343.7369 15.589356 -15.024993 36.9089 24.88416 -343.7369 0 88000 -343.73691 -343.73691 0.7984386 0.63240109 -0.58012954 2.3430443 -343.73691 0 88100 -343.73692 -343.73692 0.5046984 0.29825914 0.89198808 0.32384797 -343.73692 0 88200 -343.73692 -343.73692 -0.091187327 -0.1647942 0.11477158 -0.22353936 -343.73692 0 88300 -343.73692 -343.73692 0.028422847 0.11704124 0.035123125 -0.066895826 -343.73692 0 88400 -343.73692 -343.73692 0.0097481862 0.038242395 0.036546041 -0.045543878 -343.73692 0 88500 -343.73692 -343.73692 0.002257646 0.00054387229 0.0087691203 -0.0025400545 -343.73692 0 88600 -343.73692 -343.73692 -8.7221525e-05 0.00025650129 4.8295717e-05 -0.00056646158 -343.73692 0 88611 -343.73692 -343.73692 0.0067478908 0.0044457867 0.0081307237 0.0076671619 -343.73692 0 Loop time of 0.372809 on 1 procs for 636 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.736903633 -343.736915071 -343.736915071 Force two-norm initial, final = 0.0592502 1.49722e-05 Force max component initial, final = 0.0457197 1.00715e-05 Final line search alpha, max atom move = 1 1.00715e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32082 | 0.32082 | 0.32082 | 0.0 | 86.06 Neigh | 0.0040414 | 0.0040414 | 0.0040414 | 0.0 | 1.08 Comm | 0.010954 | 0.010954 | 0.010954 | 0.0 | 2.94 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.15 Other | | 0.03632 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 88611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88611 -343.73018 -343.73018 10.952681 -16.657014 29.969494 19.545563 -343.73018 0 88700 -343.73018 -343.73018 0.16515892 0.9054653 -0.30158051 -0.10840804 -343.73018 0 88800 -343.73018 -343.73018 0.00890637 -0.085925206 -0.17420024 0.28684455 -343.73018 0 88900 -343.73018 -343.73018 0.010069919 0.045544612 0.076508158 -0.091843014 -343.73018 0 89000 -343.73018 -343.73018 -0.016405239 -0.01574367 -0.012571506 -0.02090054 -343.73018 0 89100 -343.73018 -343.73018 -0.00104907 -0.00089538254 -0.0020101721 -0.00024165524 -343.73018 0 89200 -343.73018 -343.73018 -4.5281595e-05 -6.1776373e-05 -1.331168e-06 -7.2737244e-05 -343.73018 0 89300 -343.73018 -343.73018 -2.198759e-07 -2.5990899e-07 -6.487685e-07 2.4904979e-07 -343.73018 0 89400 -343.73018 -343.73018 5.6084473e-08 1.4588486e-08 5.8459652e-08 9.5205283e-08 -343.73018 0 89500 -343.73018 -343.73018 3.2542774e-09 1.5271612e-09 4.3181843e-09 3.9174867e-09 -343.73018 0 89545 -343.73018 -343.73018 4.1304741e-10 -1.9124403e-09 -3.9546582e-12 3.1555372e-09 -343.73018 0 Loop time of 0.8285 on 1 procs for 934 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.730175005 -343.730183903 -343.730183903 Force two-norm initial, final = 0.0498419 4.78403e-12 Force max component initial, final = 0.0371244 3.90891e-12 Final line search alpha, max atom move = 1 3.90891e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59445 | 0.59445 | 0.59445 | 0.0 | 71.75 Neigh | 0.0028639 | 0.0028639 | 0.0028639 | 0.0 | 0.35 Comm | 0.043511 | 0.043511 | 0.043511 | 0.0 | 5.25 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.10 Other | | 0.1867 | | | 22.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 89545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89545 -343.72425 -343.72425 6.5039266 -17.832591 23.024424 14.319947 -343.72425 0 89600 -343.72425 -343.72425 -4.0901969 -4.3945417 -2.1806882 -5.6953609 -343.72425 0 89700 -343.72425 -343.72425 0.18875519 -0.0033627826 0.066878039 0.50275032 -343.72425 0 89800 -343.72425 -343.72425 0.019941257 0.0026972805 0.0068018698 0.05032462 -343.72425 0 89900 -343.72425 -343.72425 0.0030972547 0.0016600411 0.0039192401 0.003712483 -343.72425 0 90000 -343.72425 -343.72425 -0.00024716004 -0.00025842702 0.00021054534 -0.00069359845 -343.72425 0 90100 -343.72425 -343.72425 4.2407382e-05 6.5698585e-05 -3.0751467e-05 9.2275028e-05 -343.72425 0 90134 -343.72425 -343.72425 -1.9953854e-05 -2.488679e-05 -1.5801195e-05 -1.9173578e-05 -343.72425 0 Loop time of 0.572556 on 1 procs for 589 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.724247208 -343.724254163 -343.724254163 Force two-norm initial, final = 0.0410822 4.93193e-08 Force max component initial, final = 0.0285217 3.08296e-08 Final line search alpha, max atom move = 1 3.08296e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40521 | 0.40521 | 0.40521 | 0.0 | 70.77 Neigh | 0.0015643 | 0.0015643 | 0.0015643 | 0.0 | 0.27 Comm | 0.025726 | 0.025726 | 0.025726 | 0.0 | 4.49 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.10 Other | | 0.1393 | | | 24.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 90134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90134 -343.71918 -343.71918 4.9354348 -15.800754 18.76453 11.842529 -343.71918 0 90200 -343.71918 -343.71918 -0.079506865 -0.27791386 -0.02264462 0.062037889 -343.71918 0 90300 -343.71918 -343.71918 -0.21977005 -0.46337286 -0.075391453 -0.12054583 -343.71918 0 90400 -343.71918 -343.71918 -0.0647684 -0.19056283 0.0033841428 -0.0071265118 -343.71918 0 90500 -343.71918 -343.71918 -0.013668885 -0.031771898 0.02240641 -0.031641166 -343.71918 0 90600 -343.71918 -343.71918 -0.0023424167 -0.022668954 0.011341564 0.00430014 -343.71918 0 90687 -343.71918 -343.71918 2.4966727e-05 8.1958624e-05 -0.00010265681 9.5598368e-05 -343.71918 0 Loop time of 0.506808 on 1 procs for 553 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.719178353 -343.719183445 -343.719183445 Force two-norm initial, final = 0.0344978 3.84e-07 Force max component initial, final = 0.0232449 1.27166e-07 Final line search alpha, max atom move = 1 1.27166e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43573 | 0.43573 | 0.43573 | 0.0 | 85.97 Neigh | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.17 Comm | 0.0094676 | 0.0094676 | 0.0094676 | 0.0 | 1.87 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.11 Other | | 0.0601 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90687 -343.715 -343.715 4.7327403 -12.328261 15.980628 10.545854 -343.715 0 90700 -343.71501 -343.71501 -1.0930846 -2.22973 2.7931312 -3.8426551 -343.71501 0 90800 -343.71501 -343.71501 0.055838417 -0.08021097 -0.096888377 0.3446146 -343.71501 0 90900 -343.71501 -343.71501 0.20621881 0.13237218 0.16402547 0.32225877 -343.71501 0 91000 -343.71501 -343.71501 0.031573056 -0.038677031 0.032485967 0.10091023 -343.71501 0 91075 -343.71501 -343.71501 -0.0067711131 -0.0048621142 -0.0052963999 -0.010154825 -343.71501 0 Loop time of 0.320551 on 1 procs for 388 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.715004117 -343.715007525 -343.715007525 Force two-norm initial, final = 0.0288057 1.79152e-05 Force max component initial, final = 0.0197964 1.25796e-05 Final line search alpha, max atom move = 1 1.25796e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24645 | 0.24645 | 0.24645 | 0.0 | 76.88 Neigh | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.27 Comm | 0.021645 | 0.021645 | 0.021645 | 0.0 | 6.75 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.10 Other | | 0.0512 | | | 15.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 91075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91075 -343.71176 -343.71176 4.5562532 -8.7212166 13.17474 9.2152362 -343.71176 0 91100 -343.71176 -343.71176 0.13502834 0.25636427 0.12059801 0.028122744 -343.71176 0 91200 -343.71176 -343.71176 0.035917635 0.029284093 -0.021479482 0.099948293 -343.71176 0 91300 -343.71176 -343.71176 0.030298315 0.011070537 0.050071123 0.029753285 -343.71176 0 91400 -343.71176 -343.71176 0.0038568145 0.0052948838 0.013388723 -0.0071131631 -343.71176 0 91486 -343.71176 -343.71176 0.0015245758 -7.2507814e-05 0.0042740972 0.00037213794 -343.71176 0 Loop time of 0.291093 on 1 procs for 411 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.711758037 -343.711760146 -343.711760146 Force two-norm initial, final = 0.0231152 8.5115e-06 Force max component initial, final = 0.0163207 5.29465e-06 Final line search alpha, max atom move = 1 5.29465e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24164 | 0.24164 | 0.24164 | 0.0 | 83.01 Neigh | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.21 Comm | 0.016903 | 0.016903 | 0.016903 | 0.0 | 5.81 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.12 Other | | 0.03151 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 91486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91486 -343.70947 -343.70947 4.4273732 -4.9676922 10.36475 7.8850614 -343.70947 0 91500 -343.70948 -343.70948 0.73440311 -0.54933868 0.00050500663 2.752043 -343.70948 0 91600 -343.70948 -343.70948 0.087244844 0.25050355 -0.18661536 0.19784634 -343.70948 0 91700 -343.70948 -343.70948 0.053097388 0.090309473 -0.029225852 0.098208544 -343.70948 0 91800 -343.70948 -343.70948 0.01806593 0.028131185 -0.0075931594 0.033659764 -343.70948 0 91900 -343.70948 -343.70948 -0.029315595 -0.030156863 -0.020849711 -0.036940212 -343.70948 0 92000 -343.70948 -343.70948 0.00021141894 -0.00021098132 -0.00024497801 0.0010902161 -343.70948 0 92040 -343.70948 -343.70948 0.00015278338 0.0001725773 0.00020559576 8.0177069e-05 -343.70948 0 Loop time of 0.234618 on 1 procs for 554 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 = -343.709474694 -343.709475924 -343.709475924 Force two-norm initial, final = 0.0176212 5.38256e-07 Force max component initial, final = 0.0128398 2.5469e-07 Final line search alpha, max atom move = 1 2.5469e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19389 | 0.19389 | 0.19389 | 0.0 | 82.64 Neigh | 0.001303 | 0.001303 | 0.001303 | 0.0 | 0.56 Comm | 0.0090671 | 0.0090671 | 0.0090671 | 0.0 | 3.86 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.05 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.22 Other | | 0.02972 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92040 -343.70819 -343.70819 4.2385465 -1.160708 7.4211903 6.4551573 -343.70819 0 92100 -343.70819 -343.70819 0.36975564 1.0285427 -0.21618388 0.29690809 -343.70819 0 92200 -343.70819 -343.70819 0.027225979 0.062850524 -0.026458292 0.045285704 -343.70819 0 92300 -343.70819 -343.70819 0.0037918979 0.0098056091 -0.0011527772 0.0027228617 -343.70819 0 92400 -343.70819 -343.70819 -5.2660842e-06 -2.215856e-05 -1.7049426e-05 2.3409734e-05 -343.70819 0 92401 -343.70819 -343.70819 3.7265732e-05 5.9910814e-05 -3.920838e-07 5.2278465e-05 -343.70819 0 Loop time of 0.13972 on 1 procs for 361 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.708189589 -343.708190387 -343.708190387 Force two-norm initial, final = 0.0126028 1.91109e-07 Force max component initial, final = 0.00919337 7.42181e-08 Final line search alpha, max atom move = 1 7.42181e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11584 | 0.11584 | 0.11584 | 0.0 | 82.91 Neigh | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.77 Comm | 0.005295 | 0.005295 | 0.005295 | 0.0 | 3.79 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.04 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.20 Other | | 0.01717 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92401 -343.70793 -343.70793 1.3621699 0.052080104 1.5389649 2.4954648 -343.70793 0 92500 -343.70793 -343.70793 0.011620756 -0.058394575 -0.049326414 0.14258326 -343.70793 0 92529 -343.70793 -343.70793 0.00032582483 -0.026228595 0.025561992 0.001644078 -343.70793 0 Loop time of 0.0539761 on 1 procs for 128 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.707930041 -343.707930465 -343.707930465 Force two-norm initial, final = 0.00427076 4.58114e-05 Force max component initial, final = 0.0030914 3.24922e-05 Final line search alpha, max atom move = 1 3.24922e-05 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045048 | 0.045048 | 0.045048 | 0.0 | 83.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002104 | 0.002104 | 0.002104 | 0.0 | 3.90 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.22 Other | | 0.006687 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92529 -343.7087 -343.7087 -2.7063837 -0.046545351 -5.4054937 -2.6671121 -343.7087 0 92600 -343.7087 -343.7087 -0.023200885 -0.13251991 0.028476139 0.034441111 -343.7087 0 92700 -343.7087 -343.7087 -0.0015325736 0.0021376164 -0.007517814 0.0007824766 -343.7087 0 92800 -343.7087 -343.7087 -7.3899064e-06 -9.3467122e-06 -3.6595925e-06 -9.1634144e-06 -343.7087 0 92832 -343.7087 -343.7087 -2.4393937e-06 -2.2077065e-06 -2.342432e-06 -2.7680427e-06 -343.7087 0 Loop time of 0.118 on 1 procs for 303 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.708698945 -343.708699481 -343.708699481 Force two-norm initial, final = 0.00787619 6.39232e-09 Force max component initial, final = 0.00669638 3.42906e-09 Final line search alpha, max atom move = 1 3.42906e-09 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098615 | 0.098615 | 0.098615 | 0.0 | 83.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004468 | 0.004468 | 0.004468 | 0.0 | 3.79 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.04 Modify | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.19 Other | | 0.01465 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92832 -343.71048 -343.71048 -3.6793706 3.0571299 -9.2867405 -4.8085013 -343.71048 0 92900 -343.71048 -343.71048 0.18495744 0.030440205 0.80554398 -0.28111186 -343.71048 0 93000 -343.71048 -343.71048 0.058332396 0.12914076 -0.012224766 0.058081193 -343.71048 0 93100 -343.71048 -343.71048 0.014240247 -0.033365496 0.035630021 0.040456217 -343.71048 0 93200 -343.71048 -343.71048 0.0045513029 0.021924787 -0.015365504 0.007094626 -343.71048 0 93300 -343.71048 -343.71048 8.5306779e-06 -5.4174468e-06 5.6165194e-06 2.5392961e-05 -343.71048 0 93352 -343.71048 -343.71048 -8.8063965e-08 -8.5410876e-07 -5.2782373e-07 1.1177406e-06 -343.71048 0 Loop time of 0.208658 on 1 procs for 520 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.710480198 -343.710481033 -343.710481033 Force two-norm initial, final = 0.0138343 1.90184e-09 Force max component initial, final = 0.0115045 1.38466e-09 Final line search alpha, max atom move = 1 1.38466e-09 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17401 | 0.17401 | 0.17401 | 0.0 | 83.39 Neigh | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.22 Comm | 0.0078061 | 0.0078061 | 0.0078061 | 0.0 | 3.74 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.04 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.19 Other | | 0.02592 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 93352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93352 -343.71324 -343.71324 -3.8627238 6.7830874 -12.174824 -6.1964346 -343.71324 0 93400 -343.71324 -343.71324 -0.58850702 -0.52307788 -0.79325853 -0.44918466 -343.71324 0 93500 -343.71324 -343.71324 -0.01073083 -0.18577725 0.18603724 -0.032452475 -343.71324 0 93600 -343.71324 -343.71324 -0.11789696 -0.25351414 -0.049333021 -0.050843719 -343.71324 0 93700 -343.71324 -343.71324 0.084315949 0.08122264 0.11396134 0.05776387 -343.71324 0 93800 -343.71324 -343.71324 0.020210718 0.024877929 0.014649293 0.02110493 -343.71324 0 93900 -343.71324 -343.71324 8.9862157e-06 6.9502292e-06 1.0675376e-05 9.3330416e-06 -343.71324 0 93947 -343.71324 -343.71324 -5.6359689e-07 -2.1759494e-06 -4.7623652e-07 9.6139524e-07 -343.71324 0 Loop time of 0.457598 on 1 procs for 595 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.713238989 -343.713240496 -343.713240496 Force two-norm initial, final = 0.0193088 3.883e-09 Force max component initial, final = 0.0150822 2.69552e-09 Final line search alpha, max atom move = 1 2.69552e-09 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40854 | 0.40854 | 0.40854 | 0.0 | 89.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090349 | 0.0090349 | 0.0090349 | 0.0 | 1.97 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.11 Other | | 0.03942 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93947 -343.71694 -343.71694 -4.0727627 10.376136 -15.036573 -7.5578513 -343.71694 0 94000 -343.71694 -343.71694 -0.022380288 -0.015153116 -0.027503396 -0.024484352 -343.71694 0 94100 -343.71694 -343.71694 -0.013444105 -0.022924981 0.0087901957 -0.026197528 -343.71694 0 94200 -343.71694 -343.71694 -0.00035287786 0.00050425088 -0.00064669113 -0.00091619335 -343.71694 0 94248 -343.71694 -343.71694 -9.1280688e-06 2.6141388e-05 -2.1562673e-05 -3.1962921e-05 -343.71694 0 Loop time of 0.252119 on 1 procs for 301 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.716940285 -343.716942908 -343.716942908 Force two-norm initial, final = 0.0250378 7.11215e-08 Force max component initial, final = 0.0186272 3.95953e-08 Final line search alpha, max atom move = 1 3.95953e-08 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20831 | 0.20831 | 0.20831 | 0.0 | 82.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028087 | 0.028087 | 0.028087 | 0.0 | 11.14 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.10 Other | | 0.01541 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94248 -343.72155 -343.72155 -4.3103543 13.833755 -17.874476 -8.8903412 -343.72155 0 94300 -343.72155 -343.72155 0.059730623 0.045926417 -0.33674339 0.47000884 -343.72155 0 94400 -343.72155 -343.72155 0.63661269 0.45209637 0.80387622 0.65386548 -343.72155 0 94500 -343.72155 -343.72155 0.13681347 0.34895861 0.13884901 -0.077367228 -343.72155 0 94600 -343.72155 -343.72155 0.28837522 0.38178735 0.43646509 0.046873232 -343.72155 0 94700 -343.72155 -343.72155 0.028045313 0.088162207 0.03179546 -0.035821729 -343.72155 0 94800 -343.72155 -343.72155 1.1155961e-05 0.00038233178 -0.00091142084 0.00056255694 -343.72155 0 94900 -343.72155 -343.72155 -1.6057828e-05 1.9752763e-05 -1.0655855e-05 -5.7270393e-05 -343.72155 0 94989 -343.72155 -343.72155 6.9724302e-07 -2.443461e-06 -5.9145721e-07 5.1266472e-06 -343.72155 0 Loop time of 0.659536 on 1 procs for 741 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.721550085 -343.721554232 -343.721554232 Force two-norm initial, final = 0.0307896 7.11738e-09 Force max component initial, final = 0.0221426 6.35079e-09 Final line search alpha, max atom move = 1 6.35079e-09 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5713 | 0.5713 | 0.5713 | 0.0 | 86.62 Neigh | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.17 Comm | 0.028476 | 0.028476 | 0.028476 | 0.0 | 4.32 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.10 Other | | 0.05787 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 94989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94989 -343.72703 -343.72703 -4.8377696 16.909594 -21.004898 -10.418005 -343.72703 0 95000 -343.72704 -343.72704 1.3347337 1.5852553 1.8072212 0.61172473 -343.72704 0 95100 -343.72704 -343.72704 0.0031968164 0.055386948 0.26030084 -0.30609734 -343.72704 0 95200 -343.72704 -343.72704 0.18256411 0.32293466 0.14507406 0.079683614 -343.72704 0 95300 -343.72704 -343.72704 0.040469998 0.10713351 0.027670647 -0.013394162 -343.72704 0 95400 -343.72704 -343.72704 -0.15834296 -0.24889943 0.072618384 -0.29874783 -343.72704 0 95500 -343.72704 -343.72704 -0.12957755 -0.25627261 -0.06556811 -0.066891937 -343.72704 0 95600 -343.72704 -343.72704 -0.096892745 -0.1598742 0.023205113 -0.15400914 -343.72704 0 95700 -343.72704 -343.72704 -0.26944114 -0.039560303 -0.23251583 -0.5362473 -343.72704 0 95800 -343.72704 -343.72704 0.011336704 0.0061866588 0.0113898 0.016433653 -343.72704 0 95900 -343.72704 -343.72704 -2.4588048e-05 -5.7775949e-05 5.1819781e-06 -2.1170173e-05 -343.72704 0 96000 -343.72704 -343.72704 -1.8344887e-06 -3.1447026e-07 -9.1787214e-07 -4.2711236e-06 -343.72704 0 96100 -343.72704 -343.72704 -3.1882536e-09 5.049512e-09 -6.3993381e-09 -8.2149347e-09 -343.72704 0 96200 -343.72704 -343.72704 2.1525495e-08 9.0317537e-09 7.0044074e-08 -1.4499342e-08 -343.72704 0 96300 -343.72704 -343.72704 -2.4096781e-09 -1.1647768e-08 -9.172009e-09 1.3590743e-08 -343.72704 0 96328 -343.72704 -343.72704 3.5953224e-09 4.5090655e-09 2.9031173e-09 3.3737844e-09 -343.72704 0 Loop time of 1.18011 on 1 procs for 1339 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.727034974 -343.727040985 -343.727040985 Force two-norm initial, final = 0.036673 8.28716e-12 Force max component initial, final = 0.0260204 5.58557e-12 Final line search alpha, max atom move = 1 5.58557e-12 Iterations, force evaluations = 1339 2678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94768 | 0.94768 | 0.94768 | 0.0 | 80.30 Neigh | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.04 Comm | 0.062644 | 0.062644 | 0.062644 | 0.0 | 5.31 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0013106 | 0.0013106 | 0.0013106 | 0.0 | 0.11 Other | | 0.1678 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 96328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96328 -343.73335 -343.73335 -8.4879597 16.675732 -27.318566 -14.821045 -343.73335 0 96400 -343.73336 -343.73336 -0.024596662 0.3048336 -0.52225299 0.1436294 -343.73336 0 96500 -343.73336 -343.73336 -0.17184152 -0.17867098 -0.10373097 -0.23312262 -343.73336 0 96600 -343.73336 -343.73336 -0.013315142 -0.018007035 -0.056194125 0.034255734 -343.73336 0 96700 -343.73336 -343.73336 -0.005905229 0.094740415 -0.051577569 -0.060878533 -343.73336 0 96800 -343.73336 -343.73336 -0.0068916043 -0.0047807625 -0.0087706172 -0.0071234333 -343.73336 0 96900 -343.73336 -343.73336 -0.00039311584 -0.00035565777 -0.0010309468 0.00020725704 -343.73336 0 97000 -343.73336 -343.73336 -0.0002804113 -0.00050749639 5.1223457e-05 -0.00038496095 -343.73336 0 97062 -343.73336 -343.73336 -1.7692089e-05 6.2753147e-05 -0.00023072301 0.00011489359 -343.73336 0 Loop time of 0.467433 on 1 procs for 734 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.733349109 -343.733356861 -343.733356861 Force two-norm initial, final = 0.044628 3.30406e-07 Force max component initial, final = 0.0338414 2.85817e-07 Final line search alpha, max atom move = 1 2.85817e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38423 | 0.38423 | 0.38423 | 0.0 | 82.20 Neigh | 0.0026278 | 0.0026278 | 0.0026278 | 0.0 | 0.56 Comm | 0.012265 | 0.012265 | 0.012265 | 0.0 | 2.62 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.14 Other | | 0.06752 | | | 14.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 97062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97062 -343.74042 -343.74042 -13.218124 14.999032 -34.393737 -20.259668 -343.74042 0 97100 -343.74043 -343.74043 0.27841984 0.51424908 0.31683797 0.0041724621 -343.74043 0 97200 -343.74043 -343.74043 -0.44698191 -0.54195692 -0.31538209 -0.48360671 -343.74043 0 97300 -343.74043 -343.74043 0.36912544 0.46740093 0.29379457 0.34618081 -343.74043 0 97400 -343.74043 -343.74043 -0.035438957 -0.11376168 0.097215878 -0.089771071 -343.74043 0 97500 -343.74043 -343.74043 -0.20566543 -0.25438752 -0.30411072 -0.058498051 -343.74043 0 97600 -343.74043 -343.74043 -0.0011119155 -0.0012163802 -0.00019965697 -0.0019197094 -343.74043 0 97700 -343.74043 -343.74043 -0.0001545144 -0.00017141065 -0.00017394613 -0.00011818641 -343.74043 0 97800 -343.74043 -343.74043 -5.0506532e-06 -5.1561825e-06 -4.5989549e-06 -5.3968223e-06 -343.74043 0 97863 -343.74043 -343.74043 5.5678994e-09 4.4116552e-09 4.606368e-09 7.6856749e-09 -343.74043 0 Loop time of 0.38278 on 1 procs for 801 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.74042442 -343.740434361 -343.740434361 Force two-norm initial, final = 0.0538407 1.88298e-11 Force max component initial, final = 0.0426054 9.52059e-12 Final line search alpha, max atom move = 1 9.52059e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32462 | 0.32462 | 0.32462 | 0.0 | 84.80 Neigh | 0.0031648 | 0.0031648 | 0.0031648 | 0.0 | 0.83 Comm | 0.012711 | 0.012711 | 0.012711 | 0.0 | 3.32 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.04 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.18 Other | | 0.04147 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 97863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97863 -343.74819 -343.74819 -17.999992 13.051407 -41.416873 -25.634511 -343.74819 0 97900 -343.7482 -343.7482 3.3338114 2.1338558 -2.9420738 10.809652 -343.7482 0 98000 -343.7482 -343.7482 -0.15446606 -0.060837485 -0.13244843 -0.27011228 -343.7482 0 98100 -343.7482 -343.7482 0.065063051 0.10211427 0.10686212 -0.013787241 -343.7482 0 98200 -343.7482 -343.7482 0.020326855 0.034488576 0.028172898 -0.0016809091 -343.7482 0 98300 -343.7482 -343.7482 0.03294838 0.043805712 0.022618349 0.032421079 -343.7482 0 98400 -343.7482 -343.7482 -2.479774e-06 -9.5977861e-05 3.5586153e-05 5.2952385e-05 -343.7482 0 98500 -343.7482 -343.7482 -8.6238819e-06 -1.2533415e-05 -5.0634062e-06 -8.2748242e-06 -343.7482 0 98549 -343.7482 -343.7482 3.5836346e-07 3.1320037e-07 4.9375743e-07 2.6813259e-07 -343.7482 0 Loop time of 0.61017 on 1 procs for 686 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.748191506 -343.748204246 -343.748204246 Force two-norm initial, final = 0.0635915 9.019e-10 Force max component initial, final = 0.0513046 6.11645e-10 Final line search alpha, max atom move = 1 6.11645e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46896 | 0.46896 | 0.46896 | 0.0 | 76.86 Neigh | 0.0033197 | 0.0033197 | 0.0033197 | 0.0 | 0.54 Comm | 0.025445 | 0.025445 | 0.025445 | 0.0 | 4.17 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.11 Other | | 0.1117 | | | 18.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 98549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98549 -343.75658 -343.75658 -22.843275 10.8255 -48.398815 -30.95651 -343.75658 0 98600 -343.7566 -343.7566 -1.2294672 -4.1233252 3.0113834 -2.5764597 -343.7566 0 98700 -343.7566 -343.7566 -0.0052060986 -0.27217091 -0.095689442 0.35224206 -343.7566 0 98800 -343.7566 -343.7566 -0.007418214 0.028849968 -0.0029590916 -0.048145518 -343.7566 0 98900 -343.7566 -343.7566 -0.04760687 -0.042066206 -0.052692667 -0.048061736 -343.7566 0 99000 -343.7566 -343.7566 -0.0016132763 -0.0023440959 -0.002323258 -0.00017247494 -343.7566 0 99100 -343.7566 -343.7566 9.3410601e-06 5.487622e-06 1.6611807e-05 5.9237517e-06 -343.7566 0 99200 -343.7566 -343.7566 8.8540065e-09 -1.4434802e-07 7.7773356e-08 9.3136684e-08 -343.7566 0 99300 -343.7566 -343.7566 1.0475102e-08 -2.9005919e-09 2.8177816e-08 6.1480805e-09 -343.7566 0 99400 -343.7566 -343.7566 -1.7747248e-09 -1.847692e-09 -8.1261479e-10 -2.6638676e-09 -343.7566 0 99420 -343.7566 -343.7566 -8.1304561e-10 1.8280395e-11 -6.6090563e-11 -2.3913266e-09 -343.7566 0 Loop time of 0.372488 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.756581772 -343.75659786 -343.75659786 Force two-norm initial, final = 0.0736702 3.51129e-12 Force max component initial, final = 0.0599521 2.96212e-12 Final line search alpha, max atom move = 1 2.96212e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30802 | 0.30802 | 0.30802 | 0.0 | 82.69 Neigh | 0.0029809 | 0.0029809 | 0.0029809 | 0.0 | 0.80 Comm | 0.014045 | 0.014045 | 0.014045 | 0.0 | 3.77 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.04 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.24 Other | | 0.04641 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 99420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99420 -343.76553 -343.76553 -27.756778 8.3137493 -55.348495 -36.235587 -343.76553 0 99500 -343.76555 -343.76555 1.0444552 1.8863024 0.048530512 1.1985327 -343.76555 0 99600 -343.76555 -343.76555 -0.26225213 -0.32340824 -0.5014951 0.03814695 -343.76555 0 99700 -343.76555 -343.76555 -0.13971636 0.10883684 -0.21132488 -0.31666103 -343.76555 0 99800 -343.76555 -343.76555 -0.0041918443 0.00055871508 0.00074929049 -0.013883538 -343.76555 0 99858 -343.76555 -343.76555 -0.0070795378 -0.010420423 0.0010514741 -0.011869665 -343.76555 0 Loop time of 0.19612 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 = -343.765527045 -343.765546974 -343.765546974 Force two-norm initial, final = 0.083975 2.00503e-05 Force max component initial, final = 0.0685591 1.47024e-05 Final line search alpha, max atom move = 1 1.47024e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15927 | 0.15927 | 0.15927 | 0.0 | 81.21 Neigh | 0.0046844 | 0.0046844 | 0.0046844 | 0.0 | 2.39 Comm | 0.0075021 | 0.0075021 | 0.0075021 | 0.0 | 3.83 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.04 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.20 Other | | 0.02419 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 99858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99858 -343.77496 -343.77496 -32.755666 5.4981819 -62.273137 -41.492042 -343.77496 0 99900 -343.77498 -343.77498 -0.5516232 -0.984281 -1.30603 0.63544138 -343.77498 0 100000 -343.77498 -343.77498 0.042962161 0.13856099 -0.013857509 0.0041829978 -343.77498 0 100100 -343.77498 -343.77498 -0.0025073281 0.0023807288 -0.012904278 0.003001565 -343.77498 0 100200 -343.77498 -343.77498 -0.0016471057 -0.0010163499 -0.0011962372 -0.0027287299 -343.77498 0 100300 -343.77498 -343.77498 3.0089784e-07 4.6292031e-07 2.5359169e-07 1.8618151e-07 -343.77498 0 100384 -343.77498 -343.77498 -4.6417679e-10 -1.8855236e-09 -1.9026291e-09 2.3956223e-09 -343.77498 0 Loop time of 0.235055 on 1 procs for 526 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 = -343.774959443 -343.774983665 -343.774983665 Force two-norm initial, final = 0.0944633 7.94962e-12 Force max component initial, final = 0.0771342 2.96726e-12 Final line search alpha, max atom move = 1 2.96726e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19329 | 0.19329 | 0.19329 | 0.0 | 82.23 Neigh | 0.0026889 | 0.0026889 | 0.0026889 | 0.0 | 1.14 Comm | 0.0088372 | 0.0088372 | 0.0088372 | 0.0 | 3.76 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.04 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.20 Other | | 0.02967 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 100384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100384 -343.78481 -343.78481 -37.82558 2.4033094 -69.182872 -46.697179 -343.78481 0 100400 -343.78484 -343.78484 -3.511444 -3.6644029 -1.481564 -5.388365 -343.78484 0 100500 -343.78484 -343.78484 -0.12710126 -0.19824668 -0.064463031 -0.11859408 -343.78484 0 100600 -343.78484 -343.78484 -0.06071566 -0.083172907 -0.063676485 -0.035297588 -343.78484 0 100700 -343.78484 -343.78484 -0.025778309 -0.026777942 0.15382801 -0.20438499 -343.78484 0 100800 -343.78484 -343.78484 0.00024328721 0.0013328232 -0.00085202868 0.00024906711 -343.78484 0 100900 -343.78484 -343.78484 5.5537092e-05 3.4926505e-05 6.3678064e-05 6.8006708e-05 -343.78484 0 101000 -343.78484 -343.78484 1.9194852e-08 2.7125672e-08 3.8312517e-08 -7.8536328e-09 -343.78484 0 101057 -343.78484 -343.78484 1.6160584e-08 1.9279131e-08 5.165318e-09 2.4037305e-08 -343.78484 0 Loop time of 0.402106 on 1 procs for 673 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.784811291 -343.784840201 -343.784840201 Force two-norm initial, final = 0.105096 4.09323e-11 Force max component initial, final = 0.0856901 2.97719e-11 Final line search alpha, max atom move = 1 2.97719e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33905 | 0.33905 | 0.33905 | 0.0 | 84.32 Neigh | 0.0026264 | 0.0026264 | 0.0026264 | 0.0 | 0.65 Comm | 0.011073 | 0.011073 | 0.011073 | 0.0 | 2.75 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.14 Other | | 0.04869 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 101057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101057 -343.79501 -343.79501 -42.994473 -1.0096671 -76.08122 -51.892533 -343.79501 0 101100 -343.79505 -343.79505 -6.4486002 -6.9762752 -10.574766 -1.7947594 -343.79505 0 101200 -343.79505 -343.79505 0.0071953041 -0.0064399261 0.11588082 -0.08785498 -343.79505 0 101300 -343.79505 -343.79505 -0.046245002 -0.039046152 -0.03689568 -0.062793174 -343.79505 0 101334 -343.79505 -343.79505 -0.042964039 -0.069018398 -0.034734537 -0.025139183 -343.79505 0 Loop time of 0.138008 on 1 procs for 277 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 = -343.795014958 -343.795048932 -343.795048932 Force two-norm initial, final = 0.115884 0.000112457 Force max component initial, final = 0.0942308 8.54775e-05 Final line search alpha, max atom move = 1 8.54775e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11197 | 0.11197 | 0.11197 | 0.0 | 81.13 Neigh | 0.0030961 | 0.0030961 | 0.0030961 | 0.0 | 2.24 Comm | 0.0053449 | 0.0053449 | 0.0053449 | 0.0 | 3.87 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.06 Modify | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.20 Other | | 0.01724 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 101334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101334 -343.8055 -343.8055 -48.304261 -4.8066331 -83.009868 -57.096283 -343.8055 0 101400 -343.80554 -343.80554 0.54029182 0.52210708 0.52853073 0.57023764 -343.80554 0 101500 -343.80554 -343.80554 -0.12395509 -0.092906162 -0.1592497 -0.11970942 -343.80554 0 101600 -343.80554 -343.80554 -0.027169821 -0.035777199 0.00075952337 -0.046491788 -343.80554 0 101700 -343.80554 -343.80554 -0.12529784 -0.25125798 -0.069321668 -0.055313881 -343.80554 0 101800 -343.80554 -343.80554 0.00018470209 0.0001655937 0.0030265513 -0.0026380387 -343.80554 0 101900 -343.80554 -343.80554 -2.9613677e-05 -1.3209628e-05 -0.00010537684 2.9745433e-05 -343.80554 0 102000 -343.80554 -343.80554 2.2451876e-07 1.767625e-07 6.5838016e-07 -1.6158638e-07 -343.80554 0 102100 -343.80554 -343.80554 8.000555e-09 -2.4235628e-09 5.3703059e-09 2.1054922e-08 -343.80554 0 102141 -343.80554 -343.80554 -9.968417e-09 -3.8018453e-08 -1.1124141e-08 1.9237343e-08 -343.80554 0 Loop time of 0.338018 on 1 procs for 807 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 = -343.805502812 -343.805542218 -343.805542218 Force two-norm initial, final = 0.126884 5.47545e-11 Force max component initial, final = 0.102808 4.70827e-11 Final line search alpha, max atom move = 1 4.70827e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27484 | 0.27484 | 0.27484 | 0.0 | 81.31 Neigh | 0.008631 | 0.008631 | 0.008631 | 0.0 | 2.55 Comm | 0.013007 | 0.013007 | 0.013007 | 0.0 | 3.85 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.04 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.19 Other | | 0.04077 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 102141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102141 -343.81621 -343.81621 -53.416193 -8.5557352 -89.62764 -62.065204 -343.81621 0 102200 -343.81625 -343.81625 -0.27617898 -0.52342045 -0.569687 0.2645705 -343.81625 0 102300 -343.81625 -343.81625 -0.10256261 -0.094507015 -0.085748909 -0.12743192 -343.81625 0 102400 -343.81625 -343.81625 -0.31098869 -0.17152264 -0.54094976 -0.22049366 -343.81625 0 102500 -343.81625 -343.81625 0.0011670265 0.022288032 -0.007854801 -0.010932151 -343.81625 0 102600 -343.81625 -343.81625 0.00023905571 0.0020049232 -0.0017319022 0.00044414614 -343.81625 0 102700 -343.81625 -343.81625 0.00013224965 0.00027816901 -1.2355176e-05 0.00013093512 -343.81625 0 102800 -343.81625 -343.81625 3.135361e-06 1.0692344e-06 7.8515892e-06 4.8525953e-07 -343.81625 0 102858 -343.81625 -343.81625 -8.6263061e-09 -2.80846e-07 1.6345058e-07 9.1516501e-08 -343.81625 0 Loop time of 0.588069 on 1 procs for 717 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.816207398 -343.816252354 -343.816252354 Force two-norm initial, final = 0.137529 2.8829e-09 Force max component initial, final = 0.110999 6.47095e-10 Final line search alpha, max atom move = 1 6.47095e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4826 | 0.4826 | 0.4826 | 0.0 | 82.07 Neigh | 0.0060904 | 0.0060904 | 0.0060904 | 0.0 | 1.04 Comm | 0.011373 | 0.011373 | 0.011373 | 0.0 | 1.93 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.020184 | 0.020184 | 0.020184 | 0.0 | 3.43 Other | | 0.0677 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 102858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102858 -343.82707 -343.82707 -56.127717 -9.9323971 -93.423691 -65.027064 -343.82707 0 102900 -343.82712 -343.82712 2.4816655 -1.5239569 5.9282245 3.0407289 -343.82712 0 103000 -343.82712 -343.82712 -0.15706315 -0.12946584 -0.057808745 -0.28391486 -343.82712 0 103100 -343.82712 -343.82712 0.010000446 -0.02418995 0.1555071 -0.10131582 -343.82712 0 103200 -343.82712 -343.82712 0.025844708 0.03663257 0.0075063268 0.033395226 -343.82712 0 103300 -343.82712 -343.82712 -0.032543224 -0.046338943 -0.0090206876 -0.042270042 -343.82712 0 103400 -343.82712 -343.82712 -0.004715796 -0.0034044484 0.0013834848 -0.012126424 -343.82712 0 103488 -343.82712 -343.82712 -0.00015497217 -0.00026466109 0.00018586042 -0.00038611584 -343.82712 0 Loop time of 0.277049 on 1 procs for 630 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 = -343.82706934 -343.827117229 -343.827117229 Force two-norm initial, final = 0.143654 1.243e-06 Force max component initial, final = 0.115695 4.78143e-07 Final line search alpha, max atom move = 1 4.78143e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22633 | 0.22633 | 0.22633 | 0.0 | 81.69 Neigh | 0.0056341 | 0.0056341 | 0.0056341 | 0.0 | 2.03 Comm | 0.010408 | 0.010408 | 0.010408 | 0.0 | 3.76 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.04 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.20 Other | | 0.03401 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 103488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103488 -343.83804 -343.83804 -57.805779 -10.343285 -95.976323 -67.097728 -343.83804 0 103500 -343.83808 -343.83808 -1.6775441 19.468341 -3.5083845 -20.992589 -343.83808 0 103600 -343.83809 -343.83809 -0.003663225 -0.011992675 0.0075737669 -0.0065707672 -343.83809 0 103700 -343.83809 -343.83809 -0.019821153 -0.021587213 -0.014576301 -0.023299943 -343.83809 0 103800 -343.83809 -343.83809 -0.0015848536 0.015797744 -0.011302282 -0.0092500226 -343.83809 0 103900 -343.83809 -343.83809 -1.2780226e-05 0.00036009217 -0.00053220391 0.00013377106 -343.83809 0 104000 -343.83809 -343.83809 -9.4882143e-08 1.2948662e-07 2.4735711e-08 -4.3886876e-07 -343.83809 0 104038 -343.83809 -343.83809 -3.031408e-08 6.3172618e-09 -1.1087961e-08 -8.6171543e-08 -343.83809 0 Loop time of 0.233483 on 1 procs for 550 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 = -343.838038712 -343.838088351 -343.838088351 Force two-norm initial, final = 0.147765 1.49302e-10 Force max component initial, final = 0.11885 1.06704e-10 Final line search alpha, max atom move = 1 1.06704e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19151 | 0.19151 | 0.19151 | 0.0 | 82.02 Neigh | 0.0039897 | 0.0039897 | 0.0039897 | 0.0 | 1.71 Comm | 0.008765 | 0.008765 | 0.008765 | 0.0 | 3.75 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.04 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.24 Other | | 0.02855 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 104038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104038 -343.84907 -343.84907 -59.536275 -10.958314 -98.513616 -69.136895 -343.84907 0 104100 -343.84912 -343.84912 2.3407096 2.1361297 2.586536 2.299463 -343.84912 0 104200 -343.84912 -343.84912 0.063072493 0.07401291 0.14226485 -0.027060282 -343.84912 0 104300 -343.84912 -343.84912 0.17662837 0.077900734 0.38835535 0.063629035 -343.84912 0 104400 -343.84912 -343.84912 -0.007925599 -0.009776063 -0.0082842705 -0.0057164634 -343.84912 0 104500 -343.84912 -343.84912 1.6105159e-06 1.9895554e-05 -2.5187501e-05 1.0123494e-05 -343.84912 0 104535 -343.84912 -343.84912 -3.5939964e-06 -4.6602434e-06 -2.0027455e-06 -4.1190003e-06 -343.84912 0 Loop time of 0.221203 on 1 procs for 497 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 = -343.849067811 -343.849119363 -343.849119363 Force two-norm initial, final = 0.151871 8.93989e-09 Force max component initial, final = 0.121985 5.77013e-09 Final line search alpha, max atom move = 1 5.77013e-09 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17953 | 0.17953 | 0.17953 | 0.0 | 81.16 Neigh | 0.005722 | 0.005722 | 0.005722 | 0.0 | 2.59 Comm | 0.0084162 | 0.0084162 | 0.0084162 | 0.0 | 3.80 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.04 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.19 Other | | 0.02702 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 104535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104535 -343.86011 -343.86011 -61.319215 -11.780528 -101.03537 -71.14175 -343.86011 0 104600 -343.86016 -343.86016 -0.90523045 -1.7129532 0.41233491 -1.415073 -343.86016 0 104700 -343.86016 -343.86016 -0.03752649 -0.037336864 -0.02210513 -0.053137474 -343.86016 0 104763 -343.86016 -343.86016 0.00071598797 0.00050196607 0.0009914151 0.00065458274 -343.86016 0 Loop time of 0.2275 on 1 procs for 228 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.860110434 -343.860164044 -343.860164044 Force two-norm initial, final = 0.155969 1.96384e-06 Force max component initial, final = 0.125101 1.22758e-06 Final line search alpha, max atom move = 1 1.22758e-06 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20481 | 0.20481 | 0.20481 | 0.0 | 90.03 Neigh | 0.0047429 | 0.0047429 | 0.0047429 | 0.0 | 2.08 Comm | 0.0043538 | 0.0043538 | 0.0043538 | 0.0 | 1.91 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.02 Modify | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.10 Other | | 0.01334 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 104763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104763 -343.87112 -343.87112 -63.152856 -12.81115 -103.54064 -73.106774 -343.87112 0 104800 -343.87117 -343.87117 8.7233903 10.194367 10.901626 5.0741783 -343.87117 0 104900 -343.87118 -343.87118 -0.065780047 0.13998429 -0.42737298 0.090048543 -343.87118 0 105000 -343.87118 -343.87118 0.025013449 0.039941226 -0.020623046 0.055722167 -343.87118 0 105100 -343.87118 -343.87118 0.025245605 0.027815356 0.020866303 0.027055157 -343.87118 0 105148 -343.87118 -343.87118 -0.0022359278 -0.002473568 -0.0019630239 -0.0022711915 -343.87118 0 Loop time of 0.326923 on 1 procs for 385 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.871120478 -343.871176271 -343.871176271 Force two-norm initial, final = 0.160056 4.87016e-06 Force max component initial, final = 0.128197 3.06234e-06 Final line search alpha, max atom move = 1 3.06234e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29472 | 0.29472 | 0.29472 | 0.0 | 90.15 Neigh | 0.0051162 | 0.0051162 | 0.0051162 | 0.0 | 1.56 Comm | 0.0064046 | 0.0064046 | 0.0064046 | 0.0 | 1.96 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.10 Other | | 0.0203 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 105148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105148 -343.88205 -343.88205 -65.040436 -14.056031 -106.03393 -75.031344 -343.88205 0 105200 -343.88211 -343.88211 0.19000107 -0.85623534 3.5066284 -2.0803898 -343.88211 0 105300 -343.88211 -343.88211 0.17181672 0.17393319 0.41798935 -0.07647236 -343.88211 0 105400 -343.88211 -343.88211 0.078552013 -0.011164888 0.14862385 0.098197079 -343.88211 0 105500 -343.88211 -343.88211 0.0041509067 0.01734627 0.015302671 -0.020196221 -343.88211 0 105600 -343.88211 -343.88211 0.0028704802 0.035167295 -0.011024945 -0.01553091 -343.88211 0 105700 -343.88211 -343.88211 1.9237632e-05 0.00037267155 6.343265e-05 -0.00037839131 -343.88211 0 105800 -343.88211 -343.88211 -6.1717697e-07 4.054312e-06 -1.2178203e-06 -4.6880226e-06 -343.88211 0 105827 -343.88211 -343.88211 6.7054901e-06 1.8987129e-05 1.6184441e-06 -4.8910243e-07 -343.88211 0 Loop time of 0.557004 on 1 procs for 679 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.882051907 -343.882109993 -343.882109993 Force two-norm initial, final = 0.164143 2.44458e-08 Force max component initial, final = 0.131276 2.35052e-08 Final line search alpha, max atom move = 1 2.35052e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43643 | 0.43643 | 0.43643 | 0.0 | 78.35 Neigh | 0.021796 | 0.021796 | 0.021796 | 0.0 | 3.91 Comm | 0.026612 | 0.026612 | 0.026612 | 0.0 | 4.78 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.11 Other | | 0.07146 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 105827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105827 -343.89286 -343.89286 -66.581247 -15.087216 -108.0664 -76.590128 -343.89286 0 105900 -343.89292 -343.89292 0.92360716 0.14193827 1.5159216 1.1129616 -343.89292 0 106000 -343.89292 -343.89292 -0.062187851 -0.2839637 -0.23430376 0.33170391 -343.89292 0 106100 -343.89292 -343.89292 -0.19693199 -0.13975212 -0.14529996 -0.30574388 -343.89292 0 106200 -343.89292 -343.89292 -0.0023477169 0.014806025 -0.036959977 0.015110801 -343.89292 0 106300 -343.89292 -343.89292 -0.00030351201 -0.00072512424 -0.00085241567 0.00066700388 -343.89292 0 106400 -343.89292 -343.89292 -2.142643e-06 -1.7138013e-06 -2.4939054e-06 -2.2202224e-06 -343.89292 0 106500 -343.89292 -343.89292 -1.0010235e-07 -3.8403816e-07 5.2743004e-07 -4.4369894e-07 -343.89292 0 106600 -343.89292 -343.89292 3.2247571e-09 1.4545884e-09 -2.8618277e-10 8.5058657e-09 -343.89292 0 106680 -343.89292 -343.89292 -1.632596e-09 -6.5351216e-09 2.3011884e-10 1.4072147e-09 -343.89292 0 Loop time of 0.358858 on 1 procs for 853 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 = -343.892859165 -343.892919317 -343.892919317 Force two-norm initial, final = 0.16748 8.52589e-12 Force max component initial, final = 0.133785 8.08974e-12 Final line search alpha, max atom move = 1 8.08974e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29444 | 0.29444 | 0.29444 | 0.0 | 82.05 Neigh | 0.0064619 | 0.0064619 | 0.0064619 | 0.0 | 1.80 Comm | 0.0137 | 0.0137 | 0.0137 | 0.0 | 3.82 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.04 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.19 Other | | 0.04343 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 106680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106680 -343.90351 -343.90351 -65.478982 -13.402837 -107.06889 -75.965221 -343.90351 0 106700 -343.90356 -343.90356 -6.6724901 -15.925863 -13.531309 9.4397022 -343.90356 0 106800 -343.90357 -343.90357 -0.20763072 -0.23687841 -0.19762068 -0.18839306 -343.90357 0 106900 -343.90357 -343.90357 0.051253463 0.18772731 0.022587454 -0.056554378 -343.90357 0 107000 -343.90357 -343.90357 0.013567941 -0.0064598564 0.0057763142 0.041387367 -343.90357 0 107100 -343.90357 -343.90357 6.4778415e-05 4.2300624e-05 -0.00097172513 0.0011237597 -343.90357 0 107200 -343.90357 -343.90357 -1.2708455e-08 -8.20017e-08 -5.2974103e-08 9.685044e-08 -343.90357 0 107238 -343.90357 -343.90357 4.3437517e-07 3.9606215e-07 4.8679283e-07 4.2027053e-07 -343.90357 0 Loop time of 0.237991 on 1 procs for 558 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 = -343.903506766 -343.903565898 -343.903565898 Force two-norm initial, final = 0.165793 9.40933e-10 Force max component initial, final = 0.132543 6.02622e-10 Final line search alpha, max atom move = 1 6.02622e-10 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19187 | 0.19187 | 0.19187 | 0.0 | 80.62 Neigh | 0.0080705 | 0.0080705 | 0.0080705 | 0.0 | 3.39 Comm | 0.0090904 | 0.0090904 | 0.0090904 | 0.0 | 3.82 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.04 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.20 Other | | 0.02838 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 107238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107238 -343.91397 -343.91397 -63.583235 -10.960303 -105.14769 -74.64171 -343.91397 0 107300 -343.91402 -343.91402 -4.57703 -5.6886668 -2.8847085 -5.1577148 -343.91402 0 107400 -343.91402 -343.91402 -0.013824689 -0.024481265 -0.00034429367 -0.016648506 -343.91402 0 107500 -343.91402 -343.91402 -0.0067314783 0.011911614 0.019123475 -0.051229525 -343.91402 0 107501 -343.91402 -343.91402 0.011933634 0.01172429 0.015124185 0.0089524275 -343.91402 0 Loop time of 0.125873 on 1 procs for 263 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.913967137 -343.914024265 -343.914024265 Force two-norm initial, final = 0.162598 2.7318e-05 Force max component initial, final = 0.130158 1.87219e-05 Final line search alpha, max atom move = 1 1.87219e-05 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10259 | 0.10259 | 0.10259 | 0.0 | 81.50 Neigh | 0.0026801 | 0.0026801 | 0.0026801 | 0.0 | 2.13 Comm | 0.0047085 | 0.0047085 | 0.0047085 | 0.0 | 3.74 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.04 Modify | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.21 Other | | 0.01558 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 107501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107501 -343.92422 -343.92422 -61.653955 -8.5830618 -103.16051 -73.218296 -343.92422 0 107600 -343.92427 -343.92427 -0.48512634 -0.78519722 -0.37404987 -0.29613192 -343.92427 0 107700 -343.92427 -343.92427 0.050575558 0.046791701 0.042747517 0.062187456 -343.92427 0 107800 -343.92427 -343.92427 -0.0010612856 -0.00052785237 -0.0080737975 0.0054177931 -343.92427 0 107900 -343.92427 -343.92427 5.8587555e-05 -0.00031880364 -0.00036200745 0.00085657376 -343.92427 0 108000 -343.92427 -343.92427 -6.2001394e-06 -1.0958454e-05 6.1997241e-06 -1.3841689e-05 -343.92427 0 108022 -343.92427 -343.92427 7.8187489e-07 1.4810768e-06 1.7232819e-06 -8.5873399e-07 -343.92427 0 Loop time of 0.384621 on 1 procs for 521 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.924215528 -343.924270646 -343.924270646 Force two-norm initial, final = 0.159314 3.23384e-09 Force max component initial, final = 0.127691 2.1331e-09 Final line search alpha, max atom move = 1 2.1331e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34114 | 0.34114 | 0.34114 | 0.0 | 88.69 Neigh | 0.0039527 | 0.0039527 | 0.0039527 | 0.0 | 1.03 Comm | 0.0089452 | 0.0089452 | 0.0089452 | 0.0 | 2.33 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.12 Other | | 0.03003 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 108022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108022 -343.93423 -343.93423 -59.721713 -6.303382 -101.14943 -71.712328 -343.93423 0 108100 -343.93428 -343.93428 0.34628653 0.30313295 0.57537606 0.16035058 -343.93428 0 108200 -343.93428 -343.93428 -0.090776649 -0.21744392 0.083854261 -0.13874029 -343.93428 0 108300 -343.93428 -343.93428 -0.10489964 -0.031928525 -0.077600319 -0.20517008 -343.93428 0 108400 -343.93428 -343.93428 -0.0014120659 -0.015344692 0.00077024632 0.010338248 -343.93428 0 108500 -343.93428 -343.93428 8.4999622e-05 0.00011139913 2.8814943e-05 0.0001147848 -343.93428 0 108583 -343.93428 -343.93428 -1.8241461e-05 -1.9103604e-05 -1.6896008e-05 -1.8724769e-05 -343.93428 0 Loop time of 0.334392 on 1 procs for 561 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.934228754 -343.934281792 -343.934281792 Force two-norm initial, final = 0.155995 3.92384e-08 Force max component initial, final = 0.125195 2.3643e-08 Final line search alpha, max atom move = 1 2.3643e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2873 | 0.2873 | 0.2873 | 0.0 | 85.92 Neigh | 0.0049541 | 0.0049541 | 0.0049541 | 0.0 | 1.48 Comm | 0.0097108 | 0.0097108 | 0.0097108 | 0.0 | 2.90 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.16 Other | | 0.0318 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 108583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108583 -343.94398 -343.94398 -57.744237 -4.0832185 -99.06444 -70.085053 -343.94398 0 108600 -343.94403 -343.94403 -24.713781 -14.964782 -32.095851 -27.080709 -343.94403 0 108700 -343.94403 -343.94403 0.60183935 0.71537208 0.52617917 0.56396681 -343.94403 0 108800 -343.94403 -343.94403 0.15434536 0.11405544 0.26661235 0.082368276 -343.94403 0 108900 -343.94403 -343.94403 0.040953358 0.090735935 0.059793094 -0.027668953 -343.94403 0 108918 -343.94403 -343.94403 0.073665237 0.033271561 0.12647092 0.061253234 -343.94403 0 Loop time of 0.142569 on 1 procs for 335 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 = -343.943984066 -343.944034992 -343.944034992 Force two-norm initial, final = 0.15256 0.000186712 Force max component initial, final = 0.122608 0.000156532 Final line search alpha, max atom move = 1 0.000156532 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1164 | 0.1164 | 0.1164 | 0.0 | 81.65 Neigh | 0.0042648 | 0.0042648 | 0.0042648 | 0.0 | 2.99 Comm | 0.0053096 | 0.0053096 | 0.0053096 | 0.0 | 3.72 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.05 Modify | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.19 Other | | 0.01625 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 108918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108918 -343.95346 -343.95346 -55.654526 -1.8976379 -96.790849 -68.275091 -343.95346 0 109000 -343.95351 -343.95351 -0.14816563 -0.17056521 0.23927497 -0.51320663 -343.95351 0 109100 -343.95351 -343.95351 -0.023527006 0.12050028 0.029593526 -0.22067482 -343.95351 0 109200 -343.95351 -343.95351 -0.00021569609 -0.0026057957 0.0047037359 -0.0027450285 -343.95351 0 109300 -343.95351 -343.95351 4.1131525e-07 1.0510216e-05 -8.4704896e-06 -8.0578096e-07 -343.95351 0 109400 -343.95351 -343.95351 -2.281142e-08 -2.2443977e-08 -2.1113026e-08 -2.4877257e-08 -343.95351 0 109483 -343.95351 -343.95351 -4.5960756e-09 -7.1827518e-09 -6.2917424e-09 -3.1373262e-10 -343.95351 0 Loop time of 0.510094 on 1 procs for 565 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.953459411 -343.953508135 -343.953508135 Force two-norm initial, final = 0.148849 1.29182e-11 Force max component initial, final = 0.119789 8.88865e-12 Final line search alpha, max atom move = 1 8.88865e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42444 | 0.42444 | 0.42444 | 0.0 | 83.21 Neigh | 0.0046771 | 0.0046771 | 0.0046771 | 0.0 | 0.92 Comm | 0.019616 | 0.019616 | 0.019616 | 0.0 | 3.85 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.10 Other | | 0.06078 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 109483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109483 -343.96263 -343.96263 -53.665112 0.15684838 -94.701568 -66.450616 -343.96263 0 109500 -343.96268 -343.96268 -18.023035 -21.847908 -18.366409 -13.854788 -343.96268 0 109600 -343.96268 -343.96268 1.0996435 1.480351 0.99591942 0.82266024 -343.96268 0 109700 -343.96268 -343.96268 0.019218651 -0.031497693 0.0045052867 0.08464836 -343.96268 0 109800 -343.96268 -343.96268 0.058713511 0.046818116 0.096038647 0.033283769 -343.96268 0 109900 -343.96268 -343.96268 -0.036089792 -0.025616532 -0.041514124 -0.041138721 -343.96268 0 109932 -343.96268 -343.96268 -0.0016030808 -0.0015846339 -0.0016314535 -0.0015931551 -343.96268 0 Loop time of 0.455905 on 1 procs for 449 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.962633039 -343.96267955 -343.96267955 Force two-norm initial, final = 0.145348 3.83977e-06 Force max component initial, final = 0.117198 2.01905e-06 Final line search alpha, max atom move = 1 2.01905e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36246 | 0.36246 | 0.36246 | 0.0 | 79.50 Neigh | 0.016959 | 0.016959 | 0.016959 | 0.0 | 3.72 Comm | 0.020099 | 0.020099 | 0.020099 | 0.0 | 4.41 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.09 Other | | 0.05589 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 109932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109932 -343.97148 -343.97148 -51.552322 2.1823107 -92.416503 -64.422775 -343.97148 0 110000 -343.97153 -343.97153 0.25191916 0.8700297 0.21632168 -0.33059391 -343.97153 0 110100 -343.97153 -343.97153 0.1239105 -0.1879848 -0.34434535 0.90406165 -343.97153 0 110200 -343.97153 -343.97153 0.016383759 0.023359582 0.086355811 -0.060564114 -343.97153 0 110300 -343.97153 -343.97153 0.0003464256 0.0065787429 -0.0068430727 0.0013036066 -343.97153 0 110400 -343.97153 -343.97153 1.1257823e-06 4.48988e-07 1.4369219e-06 1.4914371e-06 -343.97153 0 110500 -343.97153 -343.97153 -9.1384153e-08 -9.4502912e-08 -1.0185535e-07 -7.7794195e-08 -343.97153 0 110600 -343.97153 -343.97153 -6.3352503e-09 -1.0750039e-08 -1.4944452e-09 -6.7612667e-09 -343.97153 0 110700 -343.97153 -343.97153 -3.6640728e-09 -7.3392472e-09 -2.3303946e-09 -1.3225764e-09 -343.97153 0 110707 -343.97153 -343.97153 6.7586001e-10 1.1364082e-09 -6.3403592e-10 1.5252077e-09 -343.97153 0 Loop time of 0.411747 on 1 procs for 775 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.971484189 -343.971528379 -343.971528379 Force two-norm initial, final = 0.141549 2.85184e-12 Force max component initial, final = 0.114365 1.88738e-12 Final line search alpha, max atom move = 1 1.88738e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35201 | 0.35201 | 0.35201 | 0.0 | 85.49 Neigh | 0.0032485 | 0.0032485 | 0.0032485 | 0.0 | 0.79 Comm | 0.012681 | 0.012681 | 0.012681 | 0.0 | 3.08 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.17 Other | | 0.04296 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 110707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110707 -343.97999 -343.97999 -49.377352 4.1543545 -90.051648 -62.234761 -343.97999 0 110800 -343.98003 -343.98003 -0.4482791 -0.59041197 -0.26922713 -0.48519821 -343.98003 0 110900 -343.98003 -343.98003 -0.13977013 -0.33314101 0.099104417 -0.18527379 -343.98003 0 111000 -343.98003 -343.98003 -0.041278161 0.0099457582 -0.076975109 -0.056805132 -343.98003 0 111100 -343.98003 -343.98003 7.9761897e-05 0.0018677075 -0.00013473773 -0.0014936841 -343.98003 0 111168 -343.98003 -343.98003 -0.00031898045 -0.0013797577 -0.0006363539 0.0010591702 -343.98003 0 Loop time of 0.212483 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 = -343.979992589 -343.980034383 -343.980034383 Force two-norm initial, final = 0.137596 2.29684e-06 Force max component initial, final = 0.111433 1.70722e-06 Final line search alpha, max atom move = 1 1.70722e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17527 | 0.17527 | 0.17527 | 0.0 | 82.49 Neigh | 0.0055828 | 0.0055828 | 0.0055828 | 0.0 | 2.63 Comm | 0.0075426 | 0.0075426 | 0.0075426 | 0.0 | 3.55 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.19 Other | | 0.02361 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 111168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111168 -343.98814 -343.98814 -47.138249 6.0713124 -87.607566 -59.878492 -343.98814 0 111200 -343.98818 -343.98818 -0.84590191 -3.0785164 0.59792745 -0.05711675 -343.98818 0 111300 -343.98818 -343.98818 -0.016857428 -0.034261553 0.0097538885 -0.026064618 -343.98818 0 111400 -343.98818 -343.98818 -0.0076908476 -0.012135045 -0.0078174757 -0.0031200223 -343.98818 0 111500 -343.98818 -343.98818 -0.03090174 -0.089011119 -0.024327026 0.020632924 -343.98818 0 111600 -343.98818 -343.98818 2.2267138e-06 -0.00050295433 0.00057549223 -6.5857768e-05 -343.98818 0 111700 -343.98818 -343.98818 7.1790156e-08 5.5519003e-07 5.4727999e-07 -8.8709955e-07 -343.98818 0 111800 -343.98818 -343.98818 -1.7715561e-08 4.6914939e-08 -6.2784089e-08 -3.7277534e-08 -343.98818 0 111824 -343.98818 -343.98818 -3.136238e-08 -3.2089596e-08 -3.4916456e-08 -2.7081089e-08 -343.98818 0 Loop time of 0.456355 on 1 procs for 656 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.988138755 -343.988178056 -343.988178056 Force two-norm initial, final = 0.133486 7.11241e-11 Force max component initial, final = 0.108405 4.32064e-11 Final line search alpha, max atom move = 1 4.32064e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38989 | 0.38989 | 0.38989 | 0.0 | 85.44 Neigh | 0.0028808 | 0.0028808 | 0.0028808 | 0.0 | 0.63 Comm | 0.025823 | 0.025823 | 0.025823 | 0.0 | 5.66 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.12 Other | | 0.03706 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 111824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111824 -343.9959 -343.9959 -44.834498 7.9411889 -85.075345 -57.369337 -343.9959 0 111900 -343.99594 -343.99594 0.53329167 0.40372934 -1.1684677 2.3646134 -343.99594 0 112000 -343.99594 -343.99594 -0.010858302 -0.05060447 0.027818409 -0.0097888444 -343.99594 0 112100 -343.99594 -343.99594 -0.011096014 -0.061585724 0.0075431122 0.020754569 -343.99594 0 112200 -343.99594 -343.99594 0.0013585686 0.0016732424 0.00091488428 0.0014875793 -343.99594 0 112300 -343.99594 -343.99594 -9.4888603e-07 1.4689214e-06 -9.4995926e-06 5.1840131e-06 -343.99594 0 112400 -343.99594 -343.99594 3.2043005e-07 7.2469224e-07 4.6214483e-07 -2.2554691e-07 -343.99594 0 112500 -343.99594 -343.99594 1.297346e-08 2.7066927e-10 1.3212258e-08 2.5437452e-08 -343.99594 0 112569 -343.99594 -343.99594 -1.4200296e-09 -4.4608931e-09 -9.6034636e-10 1.1611508e-09 -343.99594 0 Loop time of 0.335724 on 1 procs for 745 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.995903971 -343.995940702 -343.995940702 Force two-norm initial, final = 0.129224 6.00726e-12 Force max component initial, final = 0.105267 5.51919e-12 Final line search alpha, max atom move = 1 5.51919e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28071 | 0.28071 | 0.28071 | 0.0 | 83.61 Neigh | 0.0035279 | 0.0035279 | 0.0035279 | 0.0 | 1.05 Comm | 0.011925 | 0.011925 | 0.011925 | 0.0 | 3.55 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.04 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.20 Other | | 0.03878 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 112569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112569 -344.00327 -344.00327 -42.502227 9.7527961 -82.451331 -54.808146 -344.00327 0 112600 -344.0033 -344.0033 -1.8270239 -1.7175887 -2.685073 -1.07841 -344.0033 0 112700 -344.0033 -344.0033 0.10102798 0.15058938 0.15414807 -0.0016535015 -344.0033 0 112800 -344.0033 -344.0033 0.027181279 -0.030864058 -0.0022669145 0.11467481 -344.0033 0 112900 -344.0033 -344.0033 0.0079290255 -0.013559864 0.02735305 0.0099938902 -344.0033 0 112929 -344.0033 -344.0033 0.019904153 0.044944249 0.04753976 -0.032771551 -344.0033 0 Loop time of 0.318698 on 1 procs for 360 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.003270356 -344.003304495 -344.003304495 Force two-norm initial, final = 0.12488 9.06711e-05 Force max component initial, final = 0.102016 5.88224e-05 Final line search alpha, max atom move = 1 5.88224e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25906 | 0.25906 | 0.25906 | 0.0 | 81.29 Neigh | 0.0039539 | 0.0039539 | 0.0039539 | 0.0 | 1.24 Comm | 0.020612 | 0.020612 | 0.020612 | 0.0 | 6.47 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.10 Other | | 0.0347 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8566 ave 8566 max 8566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8566 Ave neighs/atom = 73.8448 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 : 112929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112929 -344.01022 -344.01022 -40.087459 11.56472 -79.682075 -52.145022 -344.01022 0 113000 -344.01025 -344.01025 -0.093687341 -0.04943879 -0.044835959 -0.18678727 -344.01025 0 113100 -344.01025 -344.01025 -0.16403315 -0.16744578 -0.25538007 -0.06927359 -344.01025 0 113200 -344.01025 -344.01025 -0.058530518 -0.065274306 -0.040582001 -0.069735247 -344.01025 0 113300 -344.01025 -344.01025 -0.0049992438 -0.04252894 0.054667431 -0.027136222 -344.01025 0 113400 -344.01025 -344.01025 -0.0057784774 -0.0044288695 -0.0099250476 -0.0029815151 -344.01025 0 113500 -344.01025 -344.01025 -0.00034875607 -0.00021257372 -0.00030287928 -0.00053081521 -344.01025 0 113600 -344.01025 -344.01025 -6.2321731e-06 -1.0802249e-05 -1.6067498e-07 -7.7335951e-06 -344.01025 0 113700 -344.01025 -344.01025 -4.6363332e-09 -2.3348058e-08 -1.3220183e-08 2.2659242e-08 -344.01025 0 113777 -344.01025 -344.01025 -5.2869714e-09 -5.2049089e-09 -9.5214368e-09 -1.1345684e-09 -344.01025 0 Loop time of 0.846884 on 1 procs for 848 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.010220994 -344.010252482 -344.010252482 Force two-norm initial, final = 0.120374 1.40218e-11 Force max component initial, final = 0.0985866 1.17808e-11 Final line search alpha, max atom move = 1 1.17808e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72074 | 0.72074 | 0.72074 | 0.0 | 85.10 Neigh | 0.0028131 | 0.0028131 | 0.0028131 | 0.0 | 0.33 Comm | 0.05626 | 0.05626 | 0.05626 | 0.0 | 6.64 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.10 Other | | 0.06613 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 113777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113777 -344.01674 -344.01674 -37.620258 13.254287 -76.904657 -49.210406 -344.01674 0 113800 -344.01677 -344.01677 1.2900332 5.4850328 -2.2219112 0.60697797 -344.01677 0 113900 -344.01677 -344.01677 -0.25861242 -0.047631981 -0.6297607 -0.098444574 -344.01677 0 114000 -344.01677 -344.01677 -0.12008008 0.0024303293 -0.092378878 -0.2702917 -344.01677 0 114100 -344.01677 -344.01677 0.175639 0.38758149 0.055927286 0.08340824 -344.01677 0 114200 -344.01677 -344.01677 0.013808698 0.014605724 0.011646925 0.015173446 -344.01677 0 114300 -344.01677 -344.01677 0.00094815152 0.00418281 0.00044765912 -0.0017860146 -344.01677 0 114400 -344.01677 -344.01677 9.8606267e-06 7.5959686e-06 7.7029463e-06 1.4282965e-05 -344.01677 0 114500 -344.01677 -344.01677 6.383076e-08 5.1965817e-07 5.0087777e-07 -8.2904366e-07 -344.01677 0 114580 -344.01677 -344.01677 -2.8410774e-09 -5.6315354e-08 3.8308073e-08 9.4840486e-09 -344.01677 0 Loop time of 0.857698 on 1 procs for 803 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.016739979 -344.01676876 -344.01676876 Force two-norm initial, final = 0.115723 8.53829e-11 Force max component initial, final = 0.095147 6.96684e-11 Final line search alpha, max atom move = 1 6.96684e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70833 | 0.70833 | 0.70833 | 0.0 | 82.59 Neigh | 0.0032158 | 0.0032158 | 0.0032158 | 0.0 | 0.37 Comm | 0.046992 | 0.046992 | 0.046992 | 0.0 | 5.48 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.09 Other | | 0.09819 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 114580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114580 -344.02281 -344.02281 -35.031644 14.963131 -73.969729 -46.088333 -344.02281 0 114600 -344.02284 -344.02284 -4.3089241 -9.3269771 -0.5715566 -3.0282385 -344.02284 0 114700 -344.02284 -344.02284 0.86846114 0.77023667 0.6160937 1.219053 -344.02284 0 114800 -344.02284 -344.02284 -0.096353197 -0.22975922 -0.10050366 0.041203284 -344.02284 0 114900 -344.02284 -344.02284 0.053083055 0.0087025669 0.087943985 0.062602614 -344.02284 0 115000 -344.02284 -344.02284 -0.0011503552 -0.0054963503 -0.0034812919 0.0055265765 -344.02284 0 115100 -344.02284 -344.02284 0.0011727915 0.0011072818 0.00069775281 0.00171334 -344.02284 0 115200 -344.02284 -344.02284 -1.0392494e-06 -4.1954355e-06 7.0310372e-06 -5.9533498e-06 -344.02284 0 115300 -344.02284 -344.02284 1.8161428e-06 1.5863468e-06 1.7113783e-06 2.1507034e-06 -344.02284 0 115400 -344.02284 -344.02284 1.5308506e-08 -1.9288176e-10 3.2985677e-08 1.3132724e-08 -344.02284 0 115436 -344.02284 -344.02284 9.0887174e-09 4.1769444e-09 1.0216443e-08 1.2872764e-08 -344.02284 0 Loop time of 0.80438 on 1 procs for 856 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.022812598 -344.022838619 -344.022838619 Force two-norm initial, final = 0.110866 2.19207e-11 Force max component initial, final = 0.091513 1.59255e-11 Final line search alpha, max atom move = 1 1.59255e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64412 | 0.64412 | 0.64412 | 0.0 | 80.08 Neigh | 0.018148 | 0.018148 | 0.018148 | 0.0 | 2.26 Comm | 0.025679 | 0.025679 | 0.025679 | 0.0 | 3.19 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.11 Other | | 0.1154 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 115436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115436 -344.02843 -344.02843 -32.33168 16.653873 -70.917866 -42.731047 -344.02843 0 115500 -344.02845 -344.02845 -0.0017313908 -0.017346696 -0.20622179 0.21837431 -344.02845 0 115600 -344.02845 -344.02845 0.15368751 -0.0019550734 0.53045058 -0.067432983 -344.02845 0 115700 -344.02845 -344.02845 0.061218408 0.068221547 -0.0080029599 0.12343664 -344.02845 0 115800 -344.02845 -344.02845 -0.0035045234 -0.010508487 -0.009375262 0.0093701782 -344.02845 0 115900 -344.02845 -344.02845 -0.00015458528 -0.0049190601 0.0042864847 0.00016881956 -344.02845 0 116000 -344.02845 -344.02845 -0.00017574428 -0.00021453586 -0.00015734862 -0.00015534835 -344.02845 0 116087 -344.02845 -344.02845 1.0761016e-08 -2.977973e-07 3.5076737e-07 -2.0687023e-08 -344.02845 0 Loop time of 0.308119 on 1 procs for 651 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 = -344.028425446 -344.028448684 -344.028448684 Force two-norm initial, final = 0.105825 6.5882e-10 Force max component initial, final = 0.0877347 4.3396e-10 Final line search alpha, max atom move = 1 4.3396e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25962 | 0.25962 | 0.25962 | 0.0 | 84.26 Neigh | 0.0013673 | 0.0013673 | 0.0013673 | 0.0 | 0.44 Comm | 0.010574 | 0.010574 | 0.010574 | 0.0 | 3.43 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.04 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.18 Other | | 0.03589 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 116087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116087 -344.03357 -344.03357 -29.509685 18.334858 -67.741493 -39.122421 -344.03357 0 116100 -344.03358 -344.03358 3.802689 5.1628471 0.91918955 5.3260305 -344.03358 0 116200 -344.03359 -344.03359 2.0967762 2.9072728 1.5496393 1.8334164 -344.03359 0 116300 -344.03359 -344.03359 -0.0029791463 -0.032854926 -0.0080550397 0.031972527 -344.03359 0 116400 -344.03359 -344.03359 -0.012655647 -0.0075548187 -0.017853482 -0.012558642 -344.03359 0 116500 -344.03359 -344.03359 3.1675308e-05 0.00012817573 0.00020495606 -0.00023810587 -344.03359 0 116546 -344.03359 -344.03359 1.2034116e-06 2.5149273e-05 -1.5457531e-05 -6.0815073e-06 -344.03359 0 Loop time of 0.249727 on 1 procs for 459 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.033566635 -344.033587098 -344.033587098 Force two-norm initial, final = 0.100612 7.1359e-08 Force max component initial, final = 0.0838028 3.11099e-08 Final line search alpha, max atom move = 1 3.11099e-08 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21257 | 0.21257 | 0.21257 | 0.0 | 85.12 Neigh | 0.0025427 | 0.0025427 | 0.0025427 | 0.0 | 1.02 Comm | 0.008332 | 0.008332 | 0.008332 | 0.0 | 3.34 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.04 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.17 Other | | 0.02577 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 116546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116546 -344.03823 -344.03823 -26.553995 20.01537 -64.432381 -35.244974 -344.03823 0 116600 -344.03824 -344.03824 2.6650745 4.1583641 3.7600919 0.076767677 -344.03824 0 116700 -344.03824 -344.03824 0.30072157 0.15707319 0.37222497 0.37286656 -344.03824 0 116800 -344.03824 -344.03824 8.3171981e-05 0.0021790871 -0.00070046473 -0.0012291064 -344.03824 0 116900 -344.03824 -344.03824 -9.8900184e-05 -9.5644459e-05 -6.911545e-05 -0.00013194064 -344.03824 0 117000 -344.03824 -344.03824 -2.7874634e-07 -1.8108191e-07 -2.0865246e-07 -4.4650464e-07 -344.03824 0 117100 -344.03824 -344.03824 8.0813937e-09 7.2189824e-09 7.2209551e-09 9.8042436e-09 -344.03824 0 117180 -344.03824 -344.03824 1.5499041e-09 1.293386e-09 4.6125145e-09 -1.256188e-09 -344.03824 0 Loop time of 0.588528 on 1 procs for 634 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.038225979 -344.038243718 -344.038243718 Force two-norm initial, final = 0.0952483 6.22013e-12 Force max component initial, final = 0.0797071 5.70619e-12 Final line search alpha, max atom move = 1 5.70619e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50782 | 0.50782 | 0.50782 | 0.0 | 86.29 Neigh | 0.0026393 | 0.0026393 | 0.0026393 | 0.0 | 0.45 Comm | 0.02676 | 0.02676 | 0.02676 | 0.0 | 4.55 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.10 Other | | 0.05062 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 117180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117180 -344.0424 -344.0424 -23.451748 21.70565 -60.981409 -31.079485 -344.0424 0 117200 -344.04241 -344.04241 -3.786496 -0.89757743 -6.6771969 -3.7847138 -344.04241 0 117300 -344.04241 -344.04241 -0.15994625 -0.17793338 -0.14711816 -0.15478723 -344.04241 0 117400 -344.04241 -344.04241 -0.047255426 -0.0052485982 -0.064249583 -0.072268096 -344.04241 0 117500 -344.04241 -344.04241 0.00337629 -0.014325787 0.0040337875 0.020420869 -344.04241 0 117600 -344.04241 -344.04241 -0.00013182149 -0.00020252387 -5.9465625e-05 -0.00013347496 -344.04241 0 117700 -344.04241 -344.04241 -8.3826154e-07 -4.6250515e-06 -3.7834289e-06 5.8936958e-06 -344.04241 0 117706 -344.04241 -344.04241 -2.8591504e-06 3.8132051e-06 5.0228828e-06 -1.7413539e-05 -344.04241 0 Loop time of 0.406609 on 1 procs for 526 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.042395235 -344.042410355 -344.042410355 Force two-norm initial, final = 0.0897714 2.4295e-08 Force max component initial, final = 0.0754363 2.1541e-08 Final line search alpha, max atom move = 1 2.1541e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34517 | 0.34517 | 0.34517 | 0.0 | 84.89 Neigh | 0.0031404 | 0.0031404 | 0.0031404 | 0.0 | 0.77 Comm | 0.0088868 | 0.0088868 | 0.0088868 | 0.0 | 2.19 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.12 Other | | 0.04883 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8566 ave 8566 max 8566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8566 Ave neighs/atom = 73.8448 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 : 117706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117706 -344.04607 -344.04607 -20.189911 23.417072 -57.379684 -26.607121 -344.04607 0 117800 -344.04608 -344.04608 0.40073764 0.17392443 1.0724842 -0.044195678 -344.04608 0 117900 -344.04608 -344.04608 -0.13094296 -0.28640301 0.06122555 -0.16765143 -344.04608 0 118000 -344.04608 -344.04608 -0.13384706 -0.15316994 -0.17606468 -0.072306547 -344.04608 0 118100 -344.04608 -344.04608 0.01604243 0.0018089993 0.0074967673 0.038821522 -344.04608 0 118200 -344.04608 -344.04608 0.0085554477 0.012966371 0.0064736262 0.0062263456 -344.04608 0 118300 -344.04608 -344.04608 0.01760037 0.0068890322 0.029056511 0.016855568 -344.04608 0 118400 -344.04608 -344.04608 0.0020735612 0.0025725707 0.0037897984 -0.0001416853 -344.04608 0 118500 -344.04608 -344.04608 1.789256e-06 -1.7270894e-05 1.8481092e-05 4.1575694e-06 -344.04608 0 118600 -344.04608 -344.04608 4.5438713e-08 2.9581506e-08 -1.6508777e-07 2.7182241e-07 -344.04608 0 118700 -344.04608 -344.04608 -1.8083935e-08 -1.9547155e-08 -1.3076208e-08 -2.1628443e-08 -344.04608 0 118714 -344.04608 -344.04608 -5.6368776e-09 4.1112433e-09 -1.1570427e-08 -9.4514491e-09 -344.04608 0 Loop time of 0.457958 on 1 procs for 1008 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 = -344.046068382 -344.046081063 -344.046081063 Force two-norm initial, final = 0.0842441 2.2828e-11 Force max component initial, final = 0.0709793 1.43133e-11 Final line search alpha, max atom move = 1 1.43133e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38615 | 0.38615 | 0.38615 | 0.0 | 84.32 Neigh | 0.0017478 | 0.0017478 | 0.0017478 | 0.0 | 0.38 Comm | 0.016496 | 0.016496 | 0.016496 | 0.0 | 3.60 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.04 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.18 Other | | 0.05257 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 118714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118714 -344.04924 -344.04924 -17.194048 25.06263 -53.949785 -22.694989 -344.04924 0 118800 -344.04925 -344.04925 -0.45438491 -1.172053 -0.3059281 0.1148264 -344.04925 0 118900 -344.04925 -344.04925 0.22254503 0.086072032 0.24729284 0.33427021 -344.04925 0 118961 -344.04925 -344.04925 -0.034042446 0.0064106439 0.00093922826 -0.10947721 -344.04925 0 Loop time of 0.21559 on 1 procs for 247 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.049241155 -344.049251801 -344.049251801 Force two-norm initial, final = 0.0794521 0.000162459 Force max component initial, final = 0.0667353 0.000135421 Final line search alpha, max atom move = 1 0.000135421 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16397 | 0.16397 | 0.16397 | 0.0 | 76.06 Neigh | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.63 Comm | 0.0044103 | 0.0044103 | 0.0044103 | 0.0 | 2.05 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.02 Modify | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.14 Other | | 0.04551 | | | 21.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 118961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118961 -344.05191 -344.05191 -14.623989 26.62047 -50.840741 -19.651695 -344.05191 0 119000 -344.05192 -344.05192 0.64895514 1.0960393 -0.35609779 1.2069239 -344.05192 0 119100 -344.05192 -344.05192 0.15151452 0.33149971 0.18980695 -0.066763105 -344.05192 0 119200 -344.05192 -344.05192 0.26056567 0.18211458 0.15215081 0.44743162 -344.05192 0 119300 -344.05192 -344.05192 0.00093647937 0.00050328023 0.0036446683 -0.0013385104 -344.05192 0 119400 -344.05192 -344.05192 7.5061743e-06 0.00016758124 -0.00012223254 -2.2830183e-05 -344.05192 0 119500 -344.05192 -344.05192 -6.420572e-07 5.4302028e-08 -1.2892355e-06 -6.9123816e-07 -344.05192 0 119600 -344.05192 -344.05192 -4.5991706e-11 1.0944028e-08 -1.6025688e-10 -1.0921746e-08 -344.05192 0 119700 -344.05192 -344.05192 -4.0992266e-09 -2.1014425e-09 -6.5785988e-09 -3.6176386e-09 -344.05192 0 119743 -344.05192 -344.05192 -2.377074e-09 -5.1123264e-09 4.7468976e-10 -2.4935854e-09 -344.05192 0 Loop time of 0.361527 on 1 procs for 782 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 = -344.051908829 -344.051917756 -344.051917756 Force two-norm initial, final = 0.0756145 7.27976e-12 Force max component initial, final = 0.0628885 6.32342e-12 Final line search alpha, max atom move = 1 6.32342e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30287 | 0.30287 | 0.30287 | 0.0 | 83.78 Neigh | 0.0013878 | 0.0013878 | 0.0013878 | 0.0 | 0.38 Comm | 0.012625 | 0.012625 | 0.012625 | 0.0 | 3.49 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.04 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.19 Other | | 0.04381 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 119743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119743 -344.05407 -344.05407 -11.928256 28.196413 -47.758379 -16.222802 -344.05407 0 119800 -344.05407 -344.05407 0.57540344 0.91926619 1.0991689 -0.29222477 -344.05407 0 119900 -344.05407 -344.05407 -0.59098121 -0.48566217 -0.80765703 -0.47962443 -344.05407 0 120000 -344.05407 -344.05407 0.25150891 0.61614994 0.32625486 -0.18787808 -344.05407 0 120100 -344.05407 -344.05407 -0.038012638 -0.0054068422 -0.0070847968 -0.10154627 -344.05407 0 120200 -344.05407 -344.05407 -0.0060029595 -0.0088907271 -0.00076205804 -0.0083560935 -344.05407 0 120300 -344.05407 -344.05407 -0.00020509652 5.829986e-05 0.0004661222 -0.0011397116 -344.05407 0 120400 -344.05407 -344.05407 -0.00025346124 0.0012261221 -0.00041970542 -0.0015668005 -344.05407 0 120500 -344.05407 -344.05407 -4.2671951e-07 5.2186918e-06 5.544629e-07 -7.0533132e-06 -344.05407 0 120515 -344.05407 -344.05407 8.442276e-09 -1.5128161e-07 1.7743353e-07 -8.2510104e-10 -344.05407 0 Loop time of 0.467412 on 1 procs for 772 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.054067461 -344.054074791 -344.054074791 Force two-norm initial, final = 0.071936 9.38567e-10 Force max component initial, final = 0.0590749 2.19486e-10 Final line search alpha, max atom move = 1 2.19486e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35966 | 0.35966 | 0.35966 | 0.0 | 76.95 Neigh | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.10 Comm | 0.011809 | 0.011809 | 0.011809 | 0.0 | 2.53 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.04 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.14 Other | | 0.09466 | | | 20.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 120515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120515 -344.05571 -344.05571 -9.4824755 29.742856 -45.41078 -12.779502 -344.05571 0 120600 -344.05572 -344.05572 -0.069018104 -0.067264425 -0.083110627 -0.056679261 -344.05572 0 120700 -344.05572 -344.05572 -0.0027496986 -0.027048444 -0.0010378231 0.019837171 -344.05572 0 120800 -344.05572 -344.05572 1.0148839e-05 0.000130385 3.5276219e-05 -0.0001352147 -344.05572 0 120838 -344.05572 -344.05572 5.3854906e-05 -1.7051851e-05 0.00041641714 -0.00023780057 -344.05572 0 Loop time of 0.294559 on 1 procs for 323 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.055714344 -344.055720248 -344.055720248 Force two-norm initial, final = 0.0693222 6.63301e-07 Force max component initial, final = 0.0561704 5.15104e-07 Final line search alpha, max atom move = 1 5.15104e-07 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2551 | 0.2551 | 0.2551 | 0.0 | 86.60 Neigh | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.15 Comm | 0.005265 | 0.005265 | 0.005265 | 0.0 | 1.79 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.02 Modify | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.09 Other | | 0.03343 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 120838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120838 -344.05684 -344.05684 -5.7972396 33.812691 -42.955217 -8.2491932 -344.05684 0 120900 -344.05685 -344.05685 -0.17450908 -0.28381215 -0.35373332 0.11401823 -344.05685 0 121000 -344.05685 -344.05685 -0.027162076 -0.39051095 0.078166266 0.23085846 -344.05685 0 121100 -344.05685 -344.05685 0.014598254 -0.016595439 0.062839326 -0.0024491236 -344.05685 0 121200 -344.05685 -344.05685 0.37369451 0.25578401 0.33706028 0.52823926 -344.05685 0 121279 -344.05685 -344.05685 -0.022151971 -0.031981468 -0.0014457683 -0.033028677 -344.05685 0 Loop time of 0.402151 on 1 procs for 441 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.056840951 -344.056845812 -344.056845812 Force two-norm initial, final = 0.068618 5.82907e-05 Force max component initial, final = 0.0531325 4.0854e-05 Final line search alpha, max atom move = 1 4.0854e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36453 | 0.36453 | 0.36453 | 0.0 | 90.64 Neigh | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.16 Comm | 0.007086 | 0.007086 | 0.007086 | 0.0 | 1.76 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.10 Other | | 0.02941 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 121279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121279 -344.05742 -344.05742 -0.38512844 39.998955 -40.620391 -0.53394938 -344.05742 0 121300 -344.05743 -344.05743 -0.37122225 -1.4598276 0.11466257 0.23149825 -344.05743 0 121400 -344.05743 -344.05743 -0.078474502 -0.16108436 0.063327312 -0.13766646 -344.05743 0 121500 -344.05743 -344.05743 -0.036009474 -0.06642097 -0.029743628 -0.011863823 -344.05743 0 121600 -344.05743 -344.05743 -0.037502253 -0.071058358 0.020028989 -0.061477391 -344.05743 0 121700 -344.05743 -344.05743 -1.5652663e-06 0.00078800718 -9.2365096e-06 -0.00078346647 -344.05743 0 121800 -344.05743 -344.05743 -4.2552827e-06 1.9778515e-07 -7.8545529e-07 -1.2178178e-05 -344.05743 0 121900 -344.05743 -344.05743 3.7400951e-07 -7.5203282e-07 1.9140817e-06 -4.0020356e-08 -344.05743 0 122000 -344.05743 -344.05743 -1.0876731e-08 -5.7828402e-08 1.902883e-08 6.169379e-09 -344.05743 0 122067 -344.05743 -344.05743 2.8596209e-09 -8.1035355e-09 4.4778719e-10 1.6234611e-08 -344.05743 0 Loop time of 0.737279 on 1 procs for 788 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.057423167 -344.057428233 -344.057428233 Force two-norm initial, final = 0.0707413 2.26201e-11 Force max component initial, final = 0.0502442 2.00809e-11 Final line search alpha, max atom move = 1 2.00809e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64873 | 0.64873 | 0.64873 | 0.0 | 87.99 Neigh | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.06 Comm | 0.032179 | 0.032179 | 0.032179 | 0.0 | 4.36 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.09 Other | | 0.05512 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 122067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122067 -344.05743 -344.05743 5.5621158 46.514757 -38.223153 8.394744 -344.05743 0 122100 -344.05743 -344.05743 -0.056126104 0.0062224989 -0.11973335 -0.054867464 -344.05743 0 122200 -344.05744 -344.05744 0.80708187 1.3542821 0.49663088 0.5703326 -344.05744 0 122300 -344.05744 -344.05744 0.083929101 0.11325405 0.025722462 0.11281079 -344.05744 0 122400 -344.05744 -344.05744 0.17255669 0.14322142 0.10249029 0.27195834 -344.05744 0 122500 -344.05744 -344.05744 0.0027033338 0.005493813 0.013893562 -0.011277374 -344.05744 0 122600 -344.05744 -344.05744 0.0021728594 0.0040041737 0.0039032037 -0.0013887994 -344.05744 0 122700 -344.05744 -344.05744 0.0025682243 -0.0027554086 0.0068793578 0.0035807238 -344.05744 0 122798 -344.05744 -344.05744 -2.394794e-05 -5.6651193e-06 -4.1453003e-05 -2.4725696e-05 -344.05744 0 Loop time of 0.727358 on 1 procs for 731 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.057428012 -344.057435143 -344.057435143 Force two-norm initial, final = 0.0755586 9.1619e-08 Force max component initial, final = 0.057535 5.12769e-08 Final line search alpha, max atom move = 1 5.12769e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60711 | 0.60711 | 0.60711 | 0.0 | 83.47 Neigh | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.06 Comm | 0.045466 | 0.045466 | 0.045466 | 0.0 | 6.25 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.11 Other | | 0.07341 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 2 Dangerous builds = 1 All done Total wall time: 0:01:28 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.086 4.086 4.086 Created orthogonal box = (0 0 0) to (5.00431 2.88924 136.825) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.67241 5.77848 7.07716 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.00431 ghost atom cutoff = 7.00431 binsize = 3.50215, bins = 2 1 40 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) = 4.343 | 4.343 | 4.343 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -342.75413 -342.75413 2622.7661 -1079.5726 -1079.5726 10027.443 -342.75413 0 100 -343.54951 -343.54951 -34.907929 -51.185298 -66.619707 13.081218 -343.54951 0 200 -343.55801 -343.55801 -79.242437 -115.29184 68.5627 -190.99817 -343.55801 0 300 -343.55953 -343.55953 -1.0162471 -18.988799 -2.1880523 18.12811 -343.55953 0 400 -343.5599 -343.5599 13.773216 17.128872 16.919068 7.2717093 -343.5599 0 500 -343.56067 -343.56067 0.82579457 9.6499584 -7.4186351 0.24606045 -343.56067 0 600 -343.98565 -343.98565 39.021808 -102.99998 -8.402742 228.46814 -343.98565 0 700 -344.09638 -344.09638 87.141605 -184.00865 288.66806 156.7654 -344.09638 0 800 -344.14253 -344.14253 46.645474 -263.56973 68.643966 334.86218 -344.14253 0 900 -344.14878 -344.14878 31.216815 56.747745 47.691549 -10.788849 -344.14878 0 1000 -344.16173 -344.16173 -20.190239 -41.822838 -36.64469 17.896812 -344.16173 0 1100 -344.16295 -344.16295 -69.551769 -92.716766 -103.70997 -12.228567 -344.16295 0 1200 -344.16912 -344.16912 -40.935439 -20.35497 -16.666493 -85.784855 -344.16912 0 1300 -344.17136 -344.17136 36.038033 -13.772479 52.619204 69.267373 -344.17136 0 1400 -344.18349 -344.18349 -4.9752544 -0.3579694 -2.4152643 -12.15253 -344.18349 0 1500 -344.1839 -344.1839 -4.302433 -25.955898 12.564639 0.48396058 -344.1839 0 1600 -344.18403 -344.18403 -22.514276 -25.789248 -10.957692 -30.795889 -344.18403 0 1700 -344.18418 -344.18418 -23.206579 -20.35559 -56.827458 7.5633117 -344.18418 0 1800 -344.18438 -344.18438 -24.721527 -32.321871 -48.446733 6.6040221 -344.18438 0 1900 -344.18458 -344.18458 -0.18058358 -0.056074449 -0.40188943 -0.083786849 -344.18458 0 2000 -344.18458 -344.18458 -0.20099336 -0.31448646 0.090443385 -0.37893701 -344.18458 0 2100 -344.18458 -344.18458 -0.12468524 -0.19282604 0.019754115 -0.20098379 -344.18458 0 2200 -344.18458 -344.18458 0.41196312 0.74317193 0.10419516 0.38852228 -344.18458 0 2300 -344.18458 -344.18458 0.14465883 0.020336734 0.27463124 0.13900852 -344.18458 0 2400 -344.18458 -344.18458 0.034825988 0.099996355 0.00057756948 0.0039040396 -344.18458 0 2500 -344.18458 -344.18458 0.21087836 0.24621014 0.17315809 0.21326685 -344.18458 0 2600 -344.18458 -344.18458 -0.054940823 -0.11040517 -0.093596859 0.039179562 -344.18458 0 2700 -344.18458 -344.18458 0.001611149 0.019219336 -0.0081787365 -0.0062071522 -344.18458 0 2800 -344.18458 -344.18458 -8.7387973e-05 0.0011218428 -0.0027000207 0.001316014 -344.18458 0 2801 -344.18458 -344.18458 -1.6944987e-05 0.00019087916 0.00029668096 -0.00053839508 -344.18458 0 Loop time of 1.98571 on 1 procs for 2801 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.75412506 -344.184583381 -344.184583381 Force two-norm initial, final = 13.5668 1.63312e-06 Force max component initial, final = 12.3815 6.64594e-07 Final line search alpha, max atom move = 1 6.64594e-07 Iterations, force evaluations = 2801 5596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2283 | 1.2283 | 1.2283 | 0.0 | 61.85 Neigh | 0.43221 | 0.43221 | 0.43221 | 0.0 | 21.77 Comm | 0.12305 | 0.12305 | 0.12305 | 0.0 | 6.20 Output | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2017 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2530 ave 2530 max 2530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 1392 Dangerous builds = 928 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2801 -342.88825 -342.88825 2556.782 1379.8674 -2872.3521 9162.8307 -342.88825 0 2900 -343.52042 -343.52042 599.43529 130.72239 1126.5765 541.00701 -343.52042 0 3000 -343.99439 -343.99439 215.24639 386.25698 247.27645 12.20575 -343.99439 0 3100 -344.03223 -344.03223 232.42269 384.28159 28.550612 284.43588 -344.03223 0 3200 -344.05386 -344.05386 -20.719774 -21.117762 -28.385217 -12.656343 -344.05386 0 3300 -344.06284 -344.06284 -29.448672 -29.931397 -51.362153 -7.0524673 -344.06284 0 3400 -344.08873 -344.08873 12.200685 -0.069607261 26.467364 10.204298 -344.08873 0 3500 -344.09224 -344.09224 7.8403546 26.385699 16.19322 -19.057855 -344.09224 0 3600 -344.09343 -344.09343 -13.575218 6.1024776 -25.090468 -21.737664 -344.09343 0 3700 -344.09397 -344.09397 -76.553685 -132.46014 -40.840136 -56.360775 -344.09397 0 3800 -344.09891 -344.09891 -6.1962407 -17.675668 -9.1458163 8.2327619 -344.09891 0 3900 -344.09911 -344.09911 -14.938156 -32.125854 -14.496848 1.8082345 -344.09911 0 4000 -344.0992 -344.0992 -0.84072947 -2.5972524 -0.37796542 0.4530294 -344.0992 0 4100 -344.09925 -344.09925 -17.133372 -61.224732 -7.5942958 17.418914 -344.09925 0 4200 -344.09946 -344.09946 3.4099119 5.0830218 0.8855972 4.2611167 -344.09946 0 4300 -344.09946 -344.09946 1.7772933 2.6931639 1.1057469 1.5329691 -344.09946 0 4400 -344.09948 -344.09948 -1.1596785 -3.0743172 -2.4650384 2.0603203 -344.09948 0 4500 -344.09948 -344.09948 1.3046849 1.1736697 3.4251811 -0.684796 -344.09948 0 4600 -344.09948 -344.09948 0.35329021 -0.61457659 -0.09378287 1.7682301 -344.09948 0 4700 -344.09948 -344.09948 -0.0045010904 -0.015823472 0.021748043 -0.019427842 -344.09948 0 4800 -344.09948 -344.09948 0.2144308 0.25734135 0.063418454 0.32253259 -344.09948 0 4900 -344.09948 -344.09948 0.021991708 0.028736987 -0.0060164424 0.04325458 -344.09948 0 5000 -344.09948 -344.09948 0.0095532701 -0.10368207 0.062264152 0.07007773 -344.09948 0 5094 -344.09948 -344.09948 0.0023957662 0.018222654 -0.0056733166 -0.0053620386 -344.09948 0 Loop time of 1.65155 on 1 procs for 2293 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.888253283 -344.099480511 -344.099480511 Force two-norm initial, final = 12.8153 2.57525e-05 Force max component initial, final = 11.3194 2.24704e-05 Final line search alpha, max atom move = 1 2.24704e-05 Iterations, force evaluations = 2293 4584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1269 | 1.1269 | 1.1269 | 0.0 | 68.23 Neigh | 0.27004 | 0.27004 | 0.27004 | 0.0 | 16.35 Comm | 0.064532 | 0.064532 | 0.064532 | 0.0 | 3.91 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1896 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8547 ave 8547 max 8547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8547 Ave neighs/atom = 73.681 Neighbor list builds = 957 Dangerous builds = 590 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5094 -343.65665 -343.65665 1861.1019 -1199.0997 3239.3606 3543.0449 -343.65665 0 5100 -343.69753 -343.69753 -3694.2754 -1994.7685 -5558.3883 -3529.6694 -343.69753 0 5200 -343.72972 -343.72972 -17.673279 -41.99821 -25.132176 14.110549 -343.72972 0 5300 -343.73052 -343.73052 41.45318 32.121636 50.043481 42.194422 -343.73052 0 5400 -343.73058 -343.73058 -0.19051887 -0.4391116 -0.42496934 0.29252433 -343.73058 0 5500 -343.73059 -343.73059 0.10713132 0.044963436 0.18527149 0.091159023 -343.73059 0 5600 -343.73059 -343.73059 -0.040777486 -0.11356983 0.15759962 -0.16636225 -343.73059 0 5700 -343.73059 -343.73059 -0.02420506 -0.041872931 -0.010107075 -0.020635174 -343.73059 0 5800 -343.73059 -343.73059 -0.0080459283 -0.0017917195 -0.018396887 -0.0039491789 -343.73059 0 5900 -343.73059 -343.73059 0.0013756897 0.0014532923 0.0016582773 0.0010154996 -343.73059 0 6000 -343.73059 -343.73059 -2.0015247e-07 3.2465037e-06 -5.9255627e-06 2.0786016e-06 -343.73059 0 6100 -343.73059 -343.73059 3.0554388e-08 6.7906748e-07 5.1894052e-07 -1.1063448e-06 -343.73059 0 6104 -343.73059 -343.73059 -7.152047e-07 -9.4928118e-07 -7.5820089e-07 -4.3813205e-07 -343.73059 0 Loop time of 0.516074 on 1 procs for 1010 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.656654372 -343.730588297 -343.730588297 Force two-norm initial, final = 6.20073 1.60521e-09 Force max component initial, final = 4.38037 1.17787e-09 Final line search alpha, max atom move = 1 1.17787e-09 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36071 | 0.36071 | 0.36071 | 0.0 | 69.90 Neigh | 0.053284 | 0.053284 | 0.053284 | 0.0 | 10.32 Comm | 0.020311 | 0.020311 | 0.020311 | 0.0 | 3.94 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.04 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.17 Other | | 0.08068 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 232 Dangerous builds = 144 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6104 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6104 -343.73019 -343.73019 3.3558419 -0.57484603 1.2121656 9.4302061 -343.73019 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 6104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6104 -343.73019 -343.73019 3.3558419 -0.57484603 1.2121656 9.4302061 -343.73019 0 6200 -343.73019 -343.73019 -0.060320949 -0.083704497 -0.0402222 -0.05703615 -343.73019 0 6300 -343.73019 -343.73019 -0.010965316 -0.0095878073 -0.045385004 0.022076864 -343.73019 0 6400 -343.73019 -343.73019 -0.0025683205 -0.00088130842 -0.0032144774 -0.0036091756 -343.73019 0 6432 -343.73019 -343.73019 -0.0016312416 -0.0046558459 0.0049920624 -0.0052299411 -343.73019 0 Loop time of 0.132765 on 1 procs for 328 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 = -343.730191847 -343.730192238 -343.730192238 Force two-norm initial, final = 0.0118733 1.11741e-05 Force max component initial, final = 0.0116797 6.4775e-06 Final line search alpha, max atom move = 1 6.4775e-06 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10934 | 0.10934 | 0.10934 | 0.0 | 82.36 Neigh | 0.0013623 | 0.0013623 | 0.0013623 | 0.0 | 1.03 Comm | 0.0051641 | 0.0051641 | 0.0051641 | 0.0 | 3.89 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.04 Modify | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.20 Other | | 0.01658 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6432 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6432 -343.73005 -343.73005 2.245969 -0.71295109 -0.5688943 8.0197523 -343.73005 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 6432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6432 -343.73005 -343.73005 2.245969 -0.71295109 -0.5688943 8.0197523 -343.73005 0 6500 -343.73005 -343.73005 -0.038685427 0.38093139 0.056354732 -0.5533424 -343.73005 0 6600 -343.73005 -343.73005 -0.0003411573 -0.00061026361 -0.0006325795 0.00021937122 -343.73005 0 6700 -343.73005 -343.73005 7.1829468e-07 3.1597244e-06 -3.8280576e-05 3.7275735e-05 -343.73005 0 6800 -343.73005 -343.73005 1.2614283e-09 3.2426873e-09 4.9672994e-09 -4.4257019e-09 -343.73005 0 6847 -343.73005 -343.73005 -1.5465707e-10 -3.5080033e-09 6.444244e-10 2.3996077e-09 -343.73005 0 Loop time of 0.168502 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 = -343.730051202 -343.730051445 -343.730051445 Force two-norm initial, final = 0.0100444 6.03618e-12 Force max component initial, final = 0.00993286 4.34485e-12 Final line search alpha, max atom move = 1 4.34485e-12 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13977 | 0.13977 | 0.13977 | 0.0 | 82.95 Neigh | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.26 Comm | 0.0062621 | 0.0062621 | 0.0062621 | 0.0 | 3.72 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.04 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.22 Other | | 0.02159 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6847 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6847 -343.73017 -343.73017 1.147344 -0.83300944 -2.3573962 6.6324376 -343.73017 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 6847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6847 -343.73017 -343.73017 1.147344 -0.83300944 -2.3573962 6.6324376 -343.73017 0 6900 -343.73017 -343.73017 0.59579321 0.47827471 0.40263818 0.90646672 -343.73017 0 6919 -343.73017 -343.73017 -0.02005109 -0.026332957 -0.025161752 -0.0086585609 -343.73017 0 Loop time of 0.035475 on 1 procs for 72 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.730165458 -343.730165608 -343.730165608 Force two-norm initial, final = 0.00881383 5.8053e-05 Force max component initial, final = 0.00821462 3.26148e-05 Final line search alpha, max atom move = 1 3.26148e-05 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028971 | 0.028971 | 0.028971 | 0.0 | 81.67 Neigh | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 1.17 Comm | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 3.91 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.05 Modify | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.25 Other | | 0.004591 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6919 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6919 -343.73008 -343.73008 -0.45620528 0.40363701 1.3763551 -3.148608 -343.73008 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 6919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6919 -343.73008 -343.73008 -0.45620528 0.40363701 1.3763551 -3.148608 -343.73008 0 7000 -343.73008 -343.73008 0.022346641 0.005676125 0.003361941 0.058001858 -343.73008 0 7100 -343.73008 -343.73008 0.0029276384 0.0074168633 -4.978512e-06 0.0013710304 -343.73008 0 7200 -343.73008 -343.73008 0.0017182026 0.0018555919 0.003679152 -0.00038013608 -343.73008 0 7300 -343.73008 -343.73008 -4.2283704e-09 -2.8381529e-05 -1.8843901e-05 4.7212745e-05 -343.73008 0 7400 -343.73008 -343.73008 -9.6542745e-08 -8.7746614e-08 -1.0510159e-07 -9.6780033e-08 -343.73008 0 7500 -343.73008 -343.73008 -2.3254504e-09 -1.0886134e-08 7.27714e-09 -3.3673569e-09 -343.73008 0 7574 -343.73008 -343.73008 -1.0950754e-09 5.2399346e-10 9.9330904e-11 -3.9085506e-09 -343.73008 0 Loop time of 0.347591 on 1 procs for 655 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.730076641 -343.730076674 -343.730076674 Force two-norm initial, final = 0.00430347 5.03088e-12 Force max component initial, final = 0.00389972 4.84096e-12 Final line search alpha, max atom move = 1 4.84096e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29026 | 0.29026 | 0.29026 | 0.0 | 83.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01078 | 0.01078 | 0.01078 | 0.0 | 3.10 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.17 Other | | 0.04585 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7574 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7574 -343.73005 -343.73005 -0.70702443 0.40426284 0.95607157 -3.4814077 -343.73005 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 7574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7574 -343.73005 -343.73005 -0.70702443 0.40426284 0.95607157 -3.4814077 -343.73005 0 7600 -343.73005 -343.73005 -0.18345534 -0.51145488 0.49527067 -0.53418181 -343.73005 0 7700 -343.73005 -343.73005 -0.0045403418 0.0009803211 -0.0082141493 -0.0063871973 -343.73005 0 7800 -343.73005 -343.73005 -0.001629619 -0.0028235465 -0.0013370193 -0.00072829113 -343.73005 0 7900 -343.73005 -343.73005 -9.7666271e-05 -9.4209859e-05 -1.8999629e-05 -0.00017978932 -343.73005 0 8000 -343.73005 -343.73005 6.4226345e-09 -3.3653835e-08 6.1773333e-08 -8.8515943e-09 -343.73005 0 8042 -343.73005 -343.73005 2.6133633e-08 2.4039753e-08 2.6348177e-08 2.801297e-08 -343.73005 0 Loop time of 0.191159 on 1 procs for 468 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 = -343.730051403 -343.730051445 -343.730051445 Force two-norm initial, final = 0.00451748 6.73612e-11 Force max component initial, final = 0.00431191 3.46956e-11 Final line search alpha, max atom move = 1 3.46956e-11 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15883 | 0.15883 | 0.15883 | 0.0 | 83.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007051 | 0.007051 | 0.007051 | 0.0 | 3.69 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.05 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.21 Other | | 0.02479 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8042 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8042 -343.73009 -343.73009 -0.98285166 0.3712312 0.51042124 -3.8302074 -343.73009 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 8042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8042 -343.73009 -343.73009 -0.98285166 0.3712312 0.51042124 -3.8302074 -343.73009 0 8100 -343.73009 -343.73009 -0.044560868 -0.10852732 -0.04887015 0.023714861 -343.73009 0 8185 -343.73009 -343.73009 0.0018437944 0.0039103425 0.00094817598 0.00067286474 -343.73009 0 Loop time of 0.115416 on 1 procs for 143 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.730089901 -343.730089954 -343.730089954 Force two-norm initial, final = 0.00482907 6.86789e-06 Force max component initial, final = 0.00474391 4.84316e-06 Final line search alpha, max atom move = 1 4.84316e-06 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088241 | 0.088241 | 0.088241 | 0.0 | 76.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002408 | 0.002408 | 0.002408 | 0.0 | 2.09 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.12 Other | | 0.0246 | | | 21.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8185 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8185 -343.73006 -343.73006 0.52841909 -0.17747283 -0.19843854 1.9611686 -343.73006 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 8185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8185 -343.73006 -343.73006 0.52841909 -0.17747283 -0.19843854 1.9611686 -343.73006 0 8200 -343.73006 -343.73006 0.020890928 0.023969934 0.013811842 0.024891007 -343.73006 0 8256 -343.73006 -343.73006 9.9309927e-05 0.0014643775 0.010478131 -0.011644579 -343.73006 0 Loop time of 0.0470421 on 1 procs for 71 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.730062716 -343.73006273 -343.73006273 Force two-norm initial, final = 0.00246251 1.98091e-05 Force max component initial, final = 0.00242901 1.44224e-05 Final line search alpha, max atom move = 1 1.44224e-05 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041779 | 0.041779 | 0.041779 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 2.49 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.04 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.13 Other | | 0.004008 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8256 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8256 -343.73005 -343.73005 0.45763217 -0.18818898 -0.30036903 1.8614545 -343.73005 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 8256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8256 -343.73005 -343.73005 0.45763217 -0.18818898 -0.30036903 1.8614545 -343.73005 0 8300 -343.73005 -343.73005 -0.05194536 -0.017512116 -0.16944496 0.031121 -343.73005 0 8400 -343.73005 -343.73005 -0.0030665976 -0.0038786976 -0.0027354909 -0.0025856042 -343.73005 0 8500 -343.73005 -343.73005 -9.5201291e-06 1.1075732e-05 2.7766309e-05 -6.7402429e-05 -343.73005 0 8600 -343.73005 -343.73005 1.3426341e-06 1.6363616e-06 1.3241523e-06 1.0673883e-06 -343.73005 0 8694 -343.73005 -343.73005 -3.5197642e-08 3.6806368e-09 -9.6206524e-08 -1.3067037e-08 -343.73005 0 Loop time of 0.398437 on 1 procs for 438 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.730051432 -343.730051445 -343.730051445 Force two-norm initial, final = 0.00235717 1.21817e-10 Force max component initial, final = 0.00230551 1.19157e-10 Final line search alpha, max atom move = 1 1.19157e-10 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30772 | 0.30772 | 0.30772 | 0.0 | 77.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074182 | 0.0074182 | 0.0074182 | 0.0 | 1.86 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.10 Other | | 0.08282 | | | 20.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8694 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8694 -343.73006 -343.73006 0.38851096 -0.19792718 -0.42228331 1.7857434 -343.73006 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 8694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8694 -343.73006 -343.73006 0.38851096 -0.19792718 -0.42228331 1.7857434 -343.73006 0 8700 -343.73006 -343.73006 0.018808036 0.035999797 0.00511237 0.01531194 -343.73006 0 8800 -343.73006 -343.73006 0.017409918 0.015052317 0.019665123 0.017512315 -343.73006 0 8900 -343.73006 -343.73006 0.0045433211 0.0051836309 0.0083314113 0.00011492114 -343.73006 0 9000 -343.73006 -343.73006 3.7301273e-05 0.0001309061 0.00023125597 -0.00025025825 -343.73006 0 9100 -343.73006 -343.73006 -3.740711e-07 6.6464555e-06 5.1542639e-06 -1.2922933e-05 -343.73006 0 9118 -343.73006 -343.73006 -4.7791467e-07 -5.7987171e-07 -3.8980774e-07 -4.6406456e-07 -343.73006 0 Loop time of 0.383051 on 1 procs for 424 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.730056083 -343.730056094 -343.730056094 Force two-norm initial, final = 0.0022952 1.03966e-09 Force max component initial, final = 0.00221174 7.18202e-10 Final line search alpha, max atom move = 1 7.18202e-10 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30168 | 0.30168 | 0.30168 | 0.0 | 78.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073521 | 0.0073521 | 0.0073521 | 0.0 | 1.92 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.10 Other | | 0.07354 | | | 19.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9118 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9118 -343.73005 -343.73005 -0.18550004 0.10001398 0.22508152 -0.88159564 -343.73005 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 9118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9118 -343.73005 -343.73005 -0.18550004 0.10001398 0.22508152 -0.88159564 -343.73005 0 9200 -343.73005 -343.73005 -0.0017203293 -0.0012538142 -0.0015893415 -0.0023178323 -343.73005 0 9257 -343.73005 -343.73005 0.00045956733 -0.00017743228 -4.9438862e-06 0.0015610781 -343.73005 0 Loop time of 0.130585 on 1 procs for 139 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.730051775 -343.730051778 -343.730051778 Force two-norm initial, final = 0.00113828 1.96862e-06 Force max component initial, final = 0.0010919 1.93348e-06 Final line search alpha, max atom move = 1 1.93348e-06 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10425 | 0.10425 | 0.10425 | 0.0 | 79.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017995 | 0.017995 | 0.017995 | 0.0 | 13.78 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.11 Other | | 0.008173 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9257 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9257 -343.73005 -343.73005 -0.20227972 0.097776016 0.19722492 -0.9018401 -343.73005 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 9257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9257 -343.73005 -343.73005 -0.20227972 0.097776016 0.19722492 -0.9018401 -343.73005 0 9300 -343.73005 -343.73005 0.0073591163 0.0075202982 -0.0087158587 0.023272909 -343.73005 0 9400 -343.73005 -343.73005 0.00015301432 0.00045720904 -7.4469671e-05 7.6303574e-05 -343.73005 0 9496 -343.73005 -343.73005 0.0002256463 0.00020498494 0.00031837562 0.00015357834 -343.73005 0 Loop time of 0.194941 on 1 procs for 239 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.730051442 -343.730051445 -343.730051445 Force two-norm initial, final = 0.0011545 5.08374e-07 Force max component initial, final = 0.00111698 3.94325e-07 Final line search alpha, max atom move = 1 3.94325e-07 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16382 | 0.16382 | 0.16382 | 0.0 | 84.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035565 | 0.0035565 | 0.0035565 | 0.0 | 1.82 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.10 Other | | 0.02733 | | | 14.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9496 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9496 -343.73006 -343.73006 -0.21976147 0.096090655 0.16969199 -0.92506707 -343.73006 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 9496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9496 -343.73006 -343.73006 -0.21976147 0.096090655 0.16969199 -0.92506707 -343.73006 0 9500 -343.73006 -343.73006 -0.18308694 -0.077246146 -0.38255703 -0.089457632 -343.73006 0 9600 -343.73006 -343.73006 -0.0015438454 0.00080824409 -0.0053252154 -0.00011456491 -343.73006 0 9700 -343.73006 -343.73006 -0.00010318744 -0.00014455984 -0.00015287606 -1.212643e-05 -343.73006 0 9800 -343.73006 -343.73006 -3.8901835e-06 8.5938958e-06 3.3547051e-06 -2.3619152e-05 -343.73006 0 9900 -343.73006 -343.73006 8.6675935e-08 3.1830591e-07 6.62633e-07 -7.2091111e-07 -343.73006 0 9977 -343.73006 -343.73006 -2.2952463e-09 -2.3949471e-09 -2.7363477e-09 -1.7544442e-09 -343.73006 0 Loop time of 0.36658 on 1 procs for 481 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.730055092 -343.730055095 -343.730055095 Force two-norm initial, final = 0.00117585 5.9944e-12 Force max component initial, final = 0.00114574 3.38911e-12 Final line search alpha, max atom move = 1 3.38911e-12 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28694 | 0.28694 | 0.28694 | 0.0 | 78.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029749 | 0.029749 | 0.029749 | 0.0 | 8.12 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.12 Other | | 0.04937 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9977 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9977 -343.73005 -343.73005 0.11218621 -0.047679268 -0.081200138 0.46543804 -343.73005 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 9977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9977 -343.73005 -343.73005 0.11218621 -0.047679268 -0.081200138 0.46543804 -343.73005 0 10000 -343.73005 -343.73005 -0.0049289831 -0.0067816875 -0.0053207243 -0.0026845375 -343.73005 0 10003 -343.73005 -343.73005 -0.0018976413 -0.0019936117 -0.0086463111 0.0049469988 -343.73005 0 Loop time of 0.017766 on 1 procs for 26 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.730052771 -343.730052772 -343.730052772 Force two-norm initial, final = 0.00059064 1.57112e-05 Force max component initial, final = 0.000576469 1.07089e-05 Final line search alpha, max atom move = 1 1.07089e-05 Iterations, force evaluations = 26 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016258 | 0.016258 | 0.016258 | 0.0 | 91.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 1.89 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.08 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001138 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10003 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10003 -343.73005 -343.73005 0.10597837 -0.05018848 -0.096810169 0.46493376 -343.73005 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 10003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10003 -343.73005 -343.73005 0.10597837 -0.05018848 -0.096810169 0.46493376 -343.73005 0 10100 -343.73005 -343.73005 0.0048467673 0.0040584256 0.0037088759 0.0067730003 -343.73005 0 10200 -343.73005 -343.73005 7.0174073e-06 1.4020126e-05 2.2821641e-05 -1.5789545e-05 -343.73005 0 10300 -343.73005 -343.73005 -1.962945e-07 1.9718918e-07 1.8756248e-07 -9.7363518e-07 -343.73005 0 10400 -343.73005 -343.73005 9.3219554e-09 8.7200726e-09 8.2246606e-09 1.1021133e-08 -343.73005 0 10415 -343.73005 -343.73005 -8.0619933e-09 -9.6999719e-09 -6.4078394e-09 -8.0781685e-09 -343.73005 0 Loop time of 0.297266 on 1 procs for 412 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.730051444 -343.730051445 -343.730051445 Force two-norm initial, final = 0.000593969 1.89729e-11 Force max component initial, final = 0.000575845 1.20139e-11 Final line search alpha, max atom move = 1 1.20139e-11 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26427 | 0.26427 | 0.26427 | 0.0 | 88.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055277 | 0.0055277 | 0.0055277 | 0.0 | 1.86 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.11 Other | | 0.02708 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10415 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10415 -343.73005 -343.73005 0.1035605 -0.048713105 -0.095128751 0.45452335 -343.73005 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 10415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10415 -343.73005 -343.73005 0.1035605 -0.048713105 -0.095128751 0.45452335 -343.73005 0 10500 -343.73005 -343.73005 2.2561914e-06 4.5718811e-05 4.8805068e-05 -8.7755305e-05 -343.73005 0 10600 -343.73005 -343.73005 -8.147204e-07 -1.2131735e-06 -1.4181569e-06 1.8716919e-07 -343.73005 0 10700 -343.73005 -343.73005 -6.1242405e-10 7.2352247e-09 -4.5571231e-09 -4.5153738e-09 -343.73005 0 10735 -343.73005 -343.73005 -4.2048926e-09 8.122165e-09 -6.1366927e-09 -1.460015e-08 -343.73005 0 Loop time of 0.189044 on 1 procs for 320 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.730051113 -343.730051113 -343.730051113 Force two-norm initial, final = 0.00058069 2.23367e-11 Force max component initial, final = 0.000562951 1.8083e-11 Final line search alpha, max atom move = 1 1.8083e-11 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16691 | 0.16691 | 0.16691 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049827 | 0.0049827 | 0.0049827 | 0.0 | 2.64 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.15 Other | | 0.01681 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10735 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10735 -343.73005 -343.73005 0.099247898 -0.04923013 -0.10209341 0.44906723 -343.73005 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 10735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10735 -343.73005 -343.73005 0.099247898 -0.04923013 -0.10209341 0.44906723 -343.73005 0 10742 -343.73005 -343.73005 -0.010668128 -0.01449665 -0.010105139 -0.0074025942 -343.73005 0 Loop time of 0.00436592 on 1 procs for 7 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.730051777 -343.730051777 -343.730051777 Force two-norm initial, final = 0.000575976 4.02204e-05 Force max component initial, final = 0.000556193 1.79549e-05 Final line search alpha, max atom move = 1 1.79549e-05 Iterations, force evaluations = 7 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0036044 | 0.0036044 | 0.0036044 | 0.0 | 82.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.20 Other | | 0.0005853 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10742 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10742 -343.73005 -343.73005 -0.059749256 0.010184007 0.041813278 -0.23124505 -343.73005 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 10742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10742 -343.73005 -343.73005 -0.059749256 0.010184007 0.041813278 -0.23124505 -343.73005 0 10800 -343.73005 -343.73005 -0.00010657935 4.8716635e-05 -4.0872424e-05 -0.00032758225 -343.73005 0 10900 -343.73005 -343.73005 -3.0152415e-05 -1.0847133e-05 -4.5830188e-05 -3.3779924e-05 -343.73005 0 11000 -343.73005 -343.73005 -3.1214751e-07 -2.8788134e-08 -1.2940824e-08 -8.9471356e-07 -343.73005 0 11085 -343.73005 -343.73005 -3.0737666e-09 8.9741553e-10 -3.7455334e-09 -6.3731818e-09 -343.73005 0 Loop time of 0.153224 on 1 procs for 343 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 = -343.730051321 -343.730051321 -343.730051321 Force two-norm initial, final = 0.000294279 9.52684e-12 Force max component initial, final = 0.000286409 7.89352e-12 Final line search alpha, max atom move = 1 7.89352e-12 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12688 | 0.12688 | 0.12688 | 0.0 | 82.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057557 | 0.0057557 | 0.0057557 | 0.0 | 3.76 Output | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.04 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.22 Other | | 0.0202 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11085 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11085 -343.73005 -343.73005 -0.050154051 0.024552174 0.050177158 -0.22519149 -343.73005 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 11085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11085 -343.73005 -343.73005 -0.050154051 0.024552174 0.050177158 -0.22519149 -343.73005 0 11100 -343.73005 -343.73005 0.002329676 0.0023185644 0.0030951874 0.0015752762 -343.73005 0 11200 -343.73005 -343.73005 2.1884289e-05 4.994292e-05 -3.3105538e-05 4.8815485e-05 -343.73005 0 11300 -343.73005 -343.73005 2.4806193e-07 2.6489701e-07 2.1351754e-07 2.6577126e-07 -343.73005 0 11400 -343.73005 -343.73005 -3.7614532e-09 1.881727e-09 -5.627466e-09 -7.5386206e-09 -343.73005 0 11500 -343.73005 -343.73005 -2.0492641e-09 -2.9841599e-09 -1.0109012e-10 -3.0625422e-09 -343.73005 0 11575 -343.73005 -343.73005 6.5097905e-10 4.914106e-10 4.8172996e-10 9.7979658e-10 -343.73005 0 Loop time of 0.183537 on 1 procs for 490 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 = -343.730051113 -343.730051113 -343.730051113 Force two-norm initial, final = 0.00028854 1.75542e-12 Force max component initial, final = 0.000278911 1.21353e-12 Final line search alpha, max atom move = 1 1.21353e-12 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15337 | 0.15337 | 0.15337 | 0.0 | 83.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068791 | 0.0068791 | 0.0068791 | 0.0 | 3.75 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.04 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.22 Other | | 0.02282 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11575 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11575 -343.73005 -343.73005 -0.051232179 0.024422807 0.048436013 -0.22655536 -343.73005 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 11575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11575 -343.73005 -343.73005 -0.051232179 0.024422807 0.048436013 -0.22655536 -343.73005 0 11600 -343.73005 -343.73005 0.0049345325 0.003958486 0.0092686231 0.0015764884 -343.73005 0 11700 -343.73005 -343.73005 5.2982386e-05 3.9697124e-05 2.0621706e-05 9.8628328e-05 -343.73005 0 11792 -343.73005 -343.73005 7.3932244e-07 8.7033097e-07 9.3301401e-07 4.1462234e-07 -343.73005 0 Loop time of 0.0888162 on 1 procs for 217 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.730051154 -343.730051155 -343.730051155 Force two-norm initial, final = 0.000289719 1.71096e-09 Force max component initial, final = 0.000280601 1.15559e-09 Final line search alpha, max atom move = 1 1.15559e-09 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074155 | 0.074155 | 0.074155 | 0.0 | 83.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032551 | 0.0032551 | 0.0032551 | 0.0 | 3.67 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.05 Modify | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.23 Other | | 0.01117 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11792 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11792 -343.73005 -343.73005 0.025753823 -0.012193984 -0.023999172 0.11345463 -343.73005 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 11792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11792 -343.73005 -343.73005 0.025753823 -0.012193984 -0.023999172 0.11345463 -343.73005 0 11800 -343.73005 -343.73005 0.0023889504 0.040739784 -0.023748206 -0.0098247268 -343.73005 0 11849 -343.73005 -343.73005 0.00015323156 0.000200191 -0.00011477232 0.00037427599 -343.73005 0 Loop time of 0.023293 on 1 procs for 57 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.730051103 -343.730051103 -343.730051103 Force two-norm initial, final = 0.000145016 6.08643e-07 Force max component initial, final = 0.000140519 4.6356e-07 Final line search alpha, max atom move = 1 4.6356e-07 Iterations, force evaluations = 57 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019365 | 0.019365 | 0.019365 | 0.0 | 83.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 3.68 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.04 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.22 Other | | 0.003009 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11849 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11849 -343.73005 -343.73005 0.025636705 -0.012027099 -0.02455017 0.11348738 -343.73005 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 11849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11849 -343.73005 -343.73005 0.025636705 -0.012027099 -0.02455017 0.11348738 -343.73005 0 11900 -343.73005 -343.73005 0.00044231465 0.00093285114 -0.00046065436 0.00085474718 -343.73005 0 12000 -343.73005 -343.73005 3.2159355e-09 -5.4634615e-07 -2.1950331e-07 7.7549727e-07 -343.73005 0 12100 -343.73005 -343.73005 -1.6923487e-09 -2.1150224e-09 -1.5138196e-09 -1.448204e-09 -343.73005 0 12200 -343.73005 -343.73005 -2.0710661e-09 -3.1096127e-09 -4.8147225e-11 -3.0554383e-09 -343.73005 0 12211 -343.73005 -343.73005 8.2587188e-10 -1.2473011e-09 2.2746062e-09 1.4503105e-09 -343.73005 0 Loop time of 0.147825 on 1 procs for 362 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.730051113 -343.730051113 -343.730051113 Force two-norm initial, final = 0.000145171 3.78221e-12 Force max component initial, final = 0.00014056 2.81722e-12 Final line search alpha, max atom move = 1 2.81722e-12 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12306 | 0.12306 | 0.12306 | 0.0 | 83.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055726 | 0.0055726 | 0.0055726 | 0.0 | 3.77 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.04 Modify | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.20 Other | | 0.01884 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12211 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12211 -343.73005 -343.73005 -0.012707487 0.0061177813 0.012272179 -0.056512421 -343.73005 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 12211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12211 -343.73005 -343.73005 -0.012707487 0.0061177813 0.012272179 -0.056512421 -343.73005 0 12300 -343.73005 -343.73005 3.2915302e-06 -2.4159729e-05 -1.2603045e-05 4.6637365e-05 -343.73005 0 12400 -343.73005 -343.73005 -3.6003942e-09 1.1728033e-08 -3.8029361e-09 -1.8726279e-08 -343.73005 0 12500 -343.73005 -343.73005 -7.6790797e-09 -1.8239885e-09 -1.7846463e-08 -3.3667875e-09 -343.73005 0 12542 -343.73005 -343.73005 2.5722692e-10 2.9212185e-09 -2.1315876e-09 -1.7950164e-11 -343.73005 0 Loop time of 0.162288 on 1 procs for 331 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.7300511 -343.7300511 -343.7300511 Force two-norm initial, final = 7.23203e-05 4.66034e-12 Force max component initial, final = 6.99936e-05 3.61808e-12 Final line search alpha, max atom move = 1 3.61808e-12 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13737 | 0.13737 | 0.13737 | 0.0 | 84.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054626 | 0.0054626 | 0.0054626 | 0.0 | 3.37 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.03 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.18 Other | | 0.01912 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12542 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12542 -343.73005 -343.73005 -0.012774885 0.0061096818 0.012163351 -0.056597689 -343.73005 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 12542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12542 -343.73005 -343.73005 -0.012774885 0.0061096818 0.012163351 -0.056597689 -343.73005 0 12600 -343.73005 -343.73005 -4.4835642e-06 -3.7726353e-06 -2.2453059e-05 1.2775001e-05 -343.73005 0 12652 -343.73005 -343.73005 -3.1228805e-06 8.7250749e-05 6.7918727e-05 -0.00016453812 -343.73005 0 Loop time of 0.0774438 on 1 procs for 110 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.730051103 -343.730051103 -343.730051103 Force two-norm initial, final = 7.23943e-05 2.46227e-07 Force max component initial, final = 7.00992e-05 2.03789e-07 Final line search alpha, max atom move = 1 2.03789e-07 Iterations, force evaluations = 110 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070092 | 0.070092 | 0.070092 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016108 | 0.0016108 | 0.0016108 | 0.0 | 2.08 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.13 Other | | 0.005622 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:08 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.086 4.086 4.086 Created orthogonal box = (0 0 0) to (5.00431 2.88924 136.825) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.67241 5.77848 7.07716 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.00431 ghost atom cutoff = 7.00431 binsize = 3.50215, bins = 2 1 40 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) = 4.343 | 4.343 | 4.343 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -342.75413 -342.75413 2622.7661 -1079.5726 -1079.5726 10027.443 -342.75413 0 100 -343.54951 -343.54951 -34.907929 -51.185298 -66.619707 13.081218 -343.54951 0 200 -343.55801 -343.55801 -79.242437 -115.29184 68.5627 -190.99817 -343.55801 0 300 -343.55953 -343.55953 -1.0162471 -18.988799 -2.1880523 18.12811 -343.55953 0 400 -343.5599 -343.5599 13.773216 17.128872 16.919068 7.2717093 -343.5599 0 500 -343.56067 -343.56067 0.82579457 9.6499584 -7.4186351 0.24606045 -343.56067 0 600 -343.98565 -343.98565 39.021808 -102.99998 -8.402742 228.46814 -343.98565 0 700 -344.09638 -344.09638 87.141605 -184.00865 288.66806 156.7654 -344.09638 0 800 -344.14253 -344.14253 46.645474 -263.56973 68.643966 334.86218 -344.14253 0 900 -344.14878 -344.14878 31.216815 56.747745 47.691549 -10.788849 -344.14878 0 1000 -344.16173 -344.16173 -20.190239 -41.822838 -36.64469 17.896812 -344.16173 0 1100 -344.16295 -344.16295 -69.551769 -92.716766 -103.70997 -12.228567 -344.16295 0 1200 -344.16912 -344.16912 -40.935439 -20.35497 -16.666493 -85.784855 -344.16912 0 1300 -344.17136 -344.17136 36.038033 -13.772479 52.619204 69.267373 -344.17136 0 1400 -344.18349 -344.18349 -4.9752544 -0.3579694 -2.4152643 -12.15253 -344.18349 0 1500 -344.1839 -344.1839 -4.302433 -25.955898 12.564639 0.48396058 -344.1839 0 1600 -344.18403 -344.18403 -22.514276 -25.789248 -10.957692 -30.795889 -344.18403 0 1700 -344.18418 -344.18418 -23.206579 -20.35559 -56.827458 7.5633117 -344.18418 0 1800 -344.18438 -344.18438 -24.721527 -32.321871 -48.446733 6.6040221 -344.18438 0 1900 -344.18458 -344.18458 -0.18058358 -0.056074449 -0.40188943 -0.083786849 -344.18458 0 2000 -344.18458 -344.18458 -0.20099336 -0.31448646 0.090443385 -0.37893701 -344.18458 0 2100 -344.18458 -344.18458 -0.12468524 -0.19282604 0.019754115 -0.20098379 -344.18458 0 2200 -344.18458 -344.18458 0.41196312 0.74317193 0.10419516 0.38852228 -344.18458 0 2300 -344.18458 -344.18458 0.14465883 0.020336734 0.27463124 0.13900852 -344.18458 0 2400 -344.18458 -344.18458 0.034825988 0.099996355 0.00057756948 0.0039040396 -344.18458 0 2500 -344.18458 -344.18458 0.21087836 0.24621014 0.17315809 0.21326685 -344.18458 0 2600 -344.18458 -344.18458 -0.054940823 -0.11040517 -0.093596859 0.039179562 -344.18458 0 2700 -344.18458 -344.18458 0.001611149 0.019219336 -0.0081787365 -0.0062071522 -344.18458 0 2800 -344.18458 -344.18458 -8.7387973e-05 0.0011218428 -0.0027000207 0.001316014 -344.18458 0 2801 -344.18458 -344.18458 -1.6944987e-05 0.00019087916 0.00029668096 -0.00053839508 -344.18458 0 Loop time of 2.67039 on 1 procs for 2801 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.75412506 -344.184583381 -344.184583381 Force two-norm initial, final = 13.5668 1.63312e-06 Force max component initial, final = 12.3815 6.64594e-07 Final line search alpha, max atom move = 1 6.64594e-07 Iterations, force evaluations = 2801 5596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6793 | 1.6793 | 1.6793 | 0.0 | 62.89 Neigh | 0.57696 | 0.57696 | 0.57696 | 0.0 | 21.61 Comm | 0.12988 | 0.12988 | 0.12988 | 0.0 | 4.86 Output | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2837 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2530 ave 2530 max 2530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 1392 Dangerous builds = 928 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2801 -342.88825 -342.88825 2556.782 1379.8674 -2872.3521 9162.8307 -342.88825 0 2900 -343.52042 -343.52042 599.43529 130.72239 1126.5765 541.00701 -343.52042 0 3000 -343.99439 -343.99439 215.24639 386.25698 247.27645 12.20575 -343.99439 0 3100 -344.03223 -344.03223 232.42269 384.28159 28.550612 284.43588 -344.03223 0 3200 -344.05386 -344.05386 -20.719774 -21.117762 -28.385217 -12.656343 -344.05386 0 3300 -344.06284 -344.06284 -29.448672 -29.931397 -51.362153 -7.0524673 -344.06284 0 3400 -344.08873 -344.08873 12.200685 -0.069607261 26.467364 10.204298 -344.08873 0 3500 -344.09224 -344.09224 7.8403546 26.385699 16.19322 -19.057855 -344.09224 0 3600 -344.09343 -344.09343 -13.575218 6.1024776 -25.090468 -21.737664 -344.09343 0 3700 -344.09397 -344.09397 -76.553685 -132.46014 -40.840136 -56.360775 -344.09397 0 3800 -344.09891 -344.09891 -6.1962407 -17.675668 -9.1458163 8.2327619 -344.09891 0 3900 -344.09911 -344.09911 -14.938156 -32.125854 -14.496848 1.8082345 -344.09911 0 4000 -344.0992 -344.0992 -0.84072947 -2.5972524 -0.37796542 0.4530294 -344.0992 0 4100 -344.09925 -344.09925 -17.133372 -61.224732 -7.5942958 17.418914 -344.09925 0 4200 -344.09946 -344.09946 3.4099119 5.0830218 0.8855972 4.2611167 -344.09946 0 4300 -344.09946 -344.09946 1.7772933 2.6931639 1.1057469 1.5329691 -344.09946 0 4400 -344.09948 -344.09948 -1.1596785 -3.0743172 -2.4650384 2.0603203 -344.09948 0 4500 -344.09948 -344.09948 1.3046849 1.1736697 3.4251811 -0.684796 -344.09948 0 4600 -344.09948 -344.09948 0.35329021 -0.61457659 -0.09378287 1.7682301 -344.09948 0 4700 -344.09948 -344.09948 -0.0045010904 -0.015823472 0.021748043 -0.019427842 -344.09948 0 4800 -344.09948 -344.09948 0.2144308 0.25734135 0.063418454 0.32253259 -344.09948 0 4900 -344.09948 -344.09948 0.021991708 0.028736987 -0.0060164424 0.04325458 -344.09948 0 5000 -344.09948 -344.09948 0.0095532701 -0.10368207 0.062264152 0.07007773 -344.09948 0 5094 -344.09948 -344.09948 0.0023957662 0.018222654 -0.0056733166 -0.0053620386 -344.09948 0 Loop time of 2.16916 on 1 procs for 2293 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.888253283 -344.099480511 -344.099480511 Force two-norm initial, final = 12.8153 2.57525e-05 Force max component initial, final = 11.3194 2.24704e-05 Final line search alpha, max atom move = 1 2.24704e-05 Iterations, force evaluations = 2293 4584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3327 | 1.3327 | 1.3327 | 0.0 | 61.44 Neigh | 0.43971 | 0.43971 | 0.43971 | 0.0 | 20.27 Comm | 0.12002 | 0.12002 | 0.12002 | 0.0 | 5.53 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2763 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8547 ave 8547 max 8547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8547 Ave neighs/atom = 73.681 Neighbor list builds = 957 Dangerous builds = 590 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5094 -344.04842 -344.04842 695.73049 23.033809 -17.823075 2081.9807 -344.04842 0 5100 -344.05663 -344.05663 -192.19007 -134.65206 -232.78964 -209.12852 -344.05663 0 5200 -344.06069 -344.06069 -5.7932094 -8.3266945 -5.3705772 -3.6823564 -344.06069 0 5300 -344.06092 -344.06092 3.4644889 -1.1935192 4.1885437 7.3984423 -344.06092 0 5400 -344.06092 -344.06092 -4.3506576 -6.9537868 -5.3812866 -0.71689945 -344.06092 0 5500 -344.06092 -344.06092 -0.023535156 -0.040810308 -0.021416573 -0.0083785869 -344.06092 0 5600 -344.06092 -344.06092 0.004744892 0.005561192 -0.0052115709 0.013885055 -344.06092 0 5700 -344.06092 -344.06092 3.7316531e-05 3.5466811e-05 3.7575736e-05 3.8907045e-05 -344.06092 0 5800 -344.06092 -344.06092 1.0059787e-07 9.8104677e-08 9.7848824e-08 1.0584011e-07 -344.06092 0 5900 -344.06092 -344.06092 -3.3873699e-08 2.2139521e-07 -1.6301171e-07 -1.600046e-07 -344.06092 0 6000 -344.06092 -344.06092 -9.7432644e-10 6.083736e-10 -2.0756527e-09 -1.4557002e-09 -344.06092 0 6039 -344.06092 -344.06092 -4.7074306e-10 -1.2607698e-09 1.0901623e-09 -1.2416217e-09 -344.06092 0 Loop time of 0.740022 on 1 procs for 945 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.048415713 -344.060923044 -344.060923044 Force two-norm initial, final = 2.58872 2.80908e-12 Force max component initial, final = 2.57401 1.55992e-12 Final line search alpha, max atom move = 1 1.55992e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57389 | 0.57389 | 0.57389 | 0.0 | 77.55 Neigh | 0.044403 | 0.044403 | 0.044403 | 0.0 | 6.00 Comm | 0.037271 | 0.037271 | 0.037271 | 0.0 | 5.04 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.12 Other | | 0.08339 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 181 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6039 -343.65661 -343.65661 1493.6139 -1061.7981 3155.9568 2386.6831 -343.65661 0 6100 -343.70731 -343.70731 9.7058249 11.382861 7.0334779 10.701136 -343.70731 0 6200 -343.70827 -343.70827 0.34365373 -1.049048 1.8865166 0.19349253 -343.70827 0 6300 -343.70828 -343.70828 8.1962414 8.8352549 11.560502 4.1929674 -343.70828 0 6400 -343.70828 -343.70828 -0.45080288 -0.97566622 -0.45193213 0.07518972 -343.70828 0 6500 -343.70828 -343.70828 0.03007177 0.034234805 0.029552557 0.026427946 -343.70828 0 6600 -343.70828 -343.70828 -0.018162348 -0.0084518762 -0.034055981 -0.011979187 -343.70828 0 6617 -343.70828 -343.70828 0.000189325 5.5040496e-05 -0.00044955217 0.00096248667 -343.70828 0 Loop time of 0.65547 on 1 procs for 578 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.656608432 -343.708276436 -343.708276436 Force two-norm initial, final = 5.13924 5.71409e-06 Force max component initial, final = 3.90352 1.44454e-06 Final line search alpha, max atom move = 1 1.44454e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45587 | 0.45587 | 0.45587 | 0.0 | 69.55 Neigh | 0.10642 | 0.10642 | 0.10642 | 0.0 | 16.24 Comm | 0.013503 | 0.013503 | 0.013503 | 0.0 | 2.06 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.10 Other | | 0.07891 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6617 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6617 -343.70799 -343.70799 1.3235361 0.08387155 1.8328427 2.0538939 -343.70799 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 6617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6617 -343.70799 -343.70799 1.3235361 0.08387155 1.8328427 2.0538939 -343.70799 0 6700 -343.70799 -343.70799 -0.013032249 -0.011846614 -0.0030773335 -0.0241728 -343.70799 0 6800 -343.70799 -343.70799 0.00030136223 0.00067534382 0.00038142491 -0.00015268205 -343.70799 0 6900 -343.70799 -343.70799 2.108812e-05 1.8715472e-05 1.3963109e-05 3.0585778e-05 -343.70799 0 7000 -343.70799 -343.70799 -6.2598149e-08 -1.1795497e-07 -5.6309201e-08 -1.3530275e-08 -343.70799 0 7100 -343.70799 -343.70799 -2.8793395e-08 -1.0708206e-07 3.2059745e-08 -1.1357871e-08 -343.70799 0 7200 -343.70799 -343.70799 1.0737147e-09 1.6621554e-10 1.3478878e-10 2.9201398e-09 -343.70799 0 7240 -343.70799 -343.70799 -7.5984307e-10 -3.4311264e-09 -1.3985905e-09 2.5501876e-09 -343.70799 0 Loop time of 0.584405 on 1 procs for 623 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.70799325 -343.707993384 -343.707993384 Force two-norm initial, final = 0.0036258 5.70365e-12 Force max component initial, final = 0.00254438 4.25051e-12 Final line search alpha, max atom move = 1 4.25051e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50711 | 0.50711 | 0.50711 | 0.0 | 86.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02291 | 0.02291 | 0.02291 | 0.0 | 3.92 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.11 Other | | 0.05365 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7240 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7240 -343.70797 -343.70797 0.2215186 -0.034000992 0.031756381 0.6668004 -343.70797 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 7240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7240 -343.70797 -343.70797 0.2215186 -0.034000992 0.031756381 0.6668004 -343.70797 0 7300 -343.70797 -343.70797 0.01777565 0.010614099 0.019270868 0.023441982 -343.70797 0 7352 -343.70797 -343.70797 0.00012676653 -0.0006089014 0.00048505217 0.00050414882 -343.70797 0 Loop time of 0.130949 on 1 procs for 112 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.707967632 -343.707967729 -343.707967729 Force two-norm initial, final = 0.00136768 4.59594e-06 Force max component initial, final = 0.000826038 1.12189e-06 Final line search alpha, max atom move = 1 1.12189e-06 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10758 | 0.10758 | 0.10758 | 0.0 | 82.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024126 | 0.0024126 | 0.0024126 | 0.0 | 1.84 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.10 Other | | 0.0208 | | | 15.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7352 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7352 -343.7082 -343.7082 -0.88304755 -0.15739119 -1.7689538 -0.72279768 -343.7082 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 7352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7352 -343.7082 -343.7082 -0.88304755 -0.15739119 -1.7689538 -0.72279768 -343.7082 0 7400 -343.7082 -343.7082 0.04381692 -0.080965997 0.17045884 0.041957922 -343.7082 0 7500 -343.7082 -343.7082 0.0074832097 0.003709414 0.017995145 0.00074507031 -343.7082 0 7600 -343.7082 -343.7082 0.00042109057 -0.0026471053 0.0031952581 0.00071511898 -343.7082 0 7665 -343.7082 -343.7082 -0.0033554033 -0.0047164194 -0.0023144234 -0.0030353672 -343.7082 0 Loop time of 0.278079 on 1 procs for 313 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.708199336 -343.708199449 -343.708199449 Force two-norm initial, final = 0.00264689 8.00535e-06 Force max component initial, final = 0.0021914 5.84274e-06 Final line search alpha, max atom move = 1 5.84274e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24067 | 0.24067 | 0.24067 | 0.0 | 86.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054202 | 0.0054202 | 0.0054202 | 0.0 | 1.95 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.12 Other | | 0.0316 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7665 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7665 -343.70805 -343.70805 0.57741042 0.087493495 1.1121373 0.53260049 -343.70805 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 7665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7665 -343.70805 -343.70805 0.57741042 0.087493495 1.1121373 0.53260049 -343.70805 0 7700 -343.70805 -343.70805 0.046391097 0.068122886 0.029929342 0.041121064 -343.70805 0 7800 -343.70805 -343.70805 8.1135428e-05 -0.00023690825 -0.00038010139 0.00086041593 -343.70805 0 7807 -343.70805 -343.70805 -0.00033017762 0.00084496737 -0.00025396781 -0.0015815324 -343.70805 0 Loop time of 0.0690949 on 1 procs for 142 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 = -343.708051386 -343.708051417 -343.708051417 Force two-norm initial, final = 0.00164869 2.25805e-06 Force max component initial, final = 0.00137772 1.95922e-06 Final line search alpha, max atom move = 1 1.95922e-06 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057196 | 0.057196 | 0.057196 | 0.0 | 82.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025754 | 0.0025754 | 0.0025754 | 0.0 | 3.73 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.06 Modify | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.22 Other | | 0.009134 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7807 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7807 -343.70797 -343.70797 0.3117686 0.074112042 0.6638196 0.19737415 -343.70797 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 7807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7807 -343.70797 -343.70797 0.3117686 0.074112042 0.6638196 0.19737415 -343.70797 0 7900 -343.70797 -343.70797 -0.00021076059 0.0021587315 -0.00014880644 -0.0026422069 -343.70797 0 8000 -343.70797 -343.70797 -1.6217002e-06 2.174545e-05 -3.5557848e-06 -2.3054766e-05 -343.70797 0 8075 -343.70797 -343.70797 3.3413441e-06 8.8038942e-06 -6.7956164e-07 1.8996996e-06 -343.70797 0 Loop time of 0.123102 on 1 procs for 268 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 = -343.707967703 -343.707967729 -343.707967729 Force two-norm initial, final = 0.00103171 1.25599e-08 Force max component initial, final = 0.000822345 1.09063e-08 Final line search alpha, max atom move = 1 1.09063e-08 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10246 | 0.10246 | 0.10246 | 0.0 | 83.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045791 | 0.0045791 | 0.0045791 | 0.0 | 3.72 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.03 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.25 Other | | 0.01572 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8075 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8075 -343.70795 -343.70795 0.03360823 0.039041881 0.21372354 -0.15194073 -343.70795 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8075 -343.70795 -343.70795 0.03360823 0.039041881 0.21372354 -0.15194073 -343.70795 0 8100 -343.70795 -343.70795 -0.0075847158 -0.017721475 -0.023058927 0.018026254 -343.70795 0 8200 -343.70795 -343.70795 -0.010429108 -0.010780172 -0.0027227601 -0.017784393 -343.70795 0 8300 -343.70795 -343.70795 -0.0070511898 -0.0030313627 -0.018277109 0.00015490225 -343.70795 0 8400 -343.70795 -343.70795 -0.0001493129 -0.00031135652 0.00019824985 -0.00033483204 -343.70795 0 8500 -343.70795 -343.70795 -2.361244e-07 -1.8905295e-07 -1.792586e-07 -3.4006166e-07 -343.70795 0 8600 -343.70795 -343.70795 -5.655731e-09 3.4941837e-10 -1.0121288e-08 -7.1953236e-09 -343.70795 0 8664 -343.70795 -343.70795 -1.1269642e-09 -5.2786807e-10 -7.4027383e-10 -2.1127508e-09 -343.70795 0 Loop time of 0.281784 on 1 procs for 589 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 = -343.70794836 -343.707948384 -343.707948384 Force two-norm initial, final = 0.000635272 5.31268e-12 Force max component initial, final = 0.000264763 2.6173e-12 Final line search alpha, max atom move = 1 2.6173e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23371 | 0.23371 | 0.23371 | 0.0 | 82.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010631 | 0.010631 | 0.010631 | 0.0 | 3.77 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.04 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.22 Other | | 0.0367 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8664 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8664 -343.70799 -343.70799 -0.24486561 0.0048031008 -0.23659819 -0.50280175 -343.70799 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 8664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8664 -343.70799 -343.70799 -0.24486561 0.0048031008 -0.23659819 -0.50280175 -343.70799 0 8700 -343.70799 -343.70799 -0.0061061434 0.0018341238 -0.0075896278 -0.012562926 -343.70799 0 8800 -343.70799 -343.70799 -5.4597675e-05 7.5002194e-05 -0.0003208042 8.2008983e-05 -343.70799 0 8900 -343.70799 -343.70799 1.3938381e-06 2.605561e-06 4.702802e-06 -3.1268488e-06 -343.70799 0 9000 -343.70799 -343.70799 1.8215755e-07 1.6200066e-07 1.5902968e-07 2.2544232e-07 -343.70799 0 9100 -343.70799 -343.70799 -6.6965944e-09 2.4455413e-09 -3.5157165e-08 1.262184e-08 -343.70799 0 9200 -343.70799 -343.70799 1.2110035e-10 2.5048041e-10 4.1978102e-10 -3.0696039e-10 -343.70799 0 9300 -343.70799 -343.70799 -2.1745007e-09 4.7359429e-09 -3.8320702e-09 -7.427375e-09 -343.70799 0 9318 -343.70799 -343.70799 -1.8633796e-09 -1.3660027e-09 4.1929931e-10 -4.6434355e-09 -343.70799 0 Loop time of 0.483238 on 1 procs for 654 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.707993359 -343.707993384 -343.707993384 Force two-norm initial, final = 0.000882004 6.09397e-12 Force max component initial, final = 0.000622875 5.75233e-12 Final line search alpha, max atom move = 1 5.75233e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40139 | 0.40139 | 0.40139 | 0.0 | 83.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040004 | 0.040004 | 0.040004 | 0.0 | 8.28 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.15 Other | | 0.041 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9318 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9318 -343.70796 -343.70796 0.15852828 0.0031053509 0.1757056 0.29677389 -343.70796 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 9318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9318 -343.70796 -343.70796 0.15852828 0.0031053509 0.1757056 0.29677389 -343.70796 0 9400 -343.70796 -343.70796 -6.678309e-05 -0.00029164681 0.00036627615 -0.00027497861 -343.70796 0 9500 -343.70796 -343.70796 -9.6861325e-06 -2.0497632e-05 -2.6949313e-07 -8.2912727e-06 -343.70796 0 9600 -343.70796 -343.70796 1.0736992e-06 7.7536126e-07 9.2340493e-07 1.5223315e-06 -343.70796 0 9700 -343.70796 -343.70796 -1.094454e-07 -1.258348e-07 -1.3812434e-07 -6.4377056e-08 -343.70796 0 9800 -343.70796 -343.70796 -2.2983355e-09 -1.4585006e-09 -6.3207658e-09 8.8425994e-10 -343.70796 0 9838 -343.70796 -343.70796 -4.2344296e-09 -2.518168e-09 -3.2989973e-09 -6.8861236e-09 -343.70796 0 Loop time of 0.33783 on 1 procs for 520 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.707962834 -343.707962841 -343.707962841 Force two-norm initial, final = 0.000510362 1.00277e-11 Force max component initial, final = 0.000367646 8.53059e-12 Final line search alpha, max atom move = 1 8.53059e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26244 | 0.26244 | 0.26244 | 0.0 | 77.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028666 | 0.028666 | 0.028666 | 0.0 | 8.49 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.15 Other | | 0.04612 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9838 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9838 -343.70795 -343.70795 0.08890644 -0.0054519949 0.06311932 0.20905199 -343.70795 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 9838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9838 -343.70795 -343.70795 0.08890644 -0.0054519949 0.06311932 0.20905199 -343.70795 0 9900 -343.70795 -343.70795 -0.0038898612 -0.0016934404 -0.018336641 0.0083604981 -343.70795 0 10000 -343.70795 -343.70795 9.9500332e-06 9.6747029e-06 2.5503922e-05 -5.3285257e-06 -343.70795 0 10074 -343.70795 -343.70795 -3.2148974e-07 -3.5966635e-06 -3.384432e-06 6.0166263e-06 -343.70795 0 Loop time of 0.101958 on 1 procs for 236 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.707948378 -343.707948384 -343.707948384 Force two-norm initial, final = 0.000384722 9.65944e-09 Force max component initial, final = 0.000258976 7.45345e-09 Final line search alpha, max atom move = 1 7.45345e-09 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085032 | 0.085032 | 0.085032 | 0.0 | 83.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003737 | 0.003737 | 0.003737 | 0.0 | 3.67 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.05 Modify | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.22 Other | | 0.01292 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10074 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10074 -343.70795 -343.70795 0.019283405 -0.014017871 -0.049469038 0.12133713 -343.70795 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 10074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10074 -343.70795 -343.70795 0.019283405 -0.014017871 -0.049469038 0.12133713 -343.70795 0 10100 -343.70795 -343.70795 0.023556412 0.058644792 -0.0040684587 0.016092903 -343.70795 0 10200 -343.70795 -343.70795 6.0033391e-05 6.2998612e-05 0.00020179828 -8.4696723e-05 -343.70795 0 10300 -343.70795 -343.70795 9.8865576e-07 1.3449128e-07 3.8875578e-06 -1.0560818e-06 -343.70795 0 10378 -343.70795 -343.70795 1.2803385e-06 8.6908316e-07 2.0660989e-06 9.0583358e-07 -343.70795 0 Loop time of 0.13445 on 1 procs for 304 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 = -343.707950007 -343.707950013 -343.707950013 Force two-norm initial, final = 0.000316765 3.06428e-09 Force max component initial, final = 0.000150314 2.5595e-09 Final line search alpha, max atom move = 1 2.5595e-09 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11196 | 0.11196 | 0.11196 | 0.0 | 83.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049334 | 0.0049334 | 0.0049334 | 0.0 | 3.67 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.04 Modify | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.21 Other | | 0.01722 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10378 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10378 -343.70795 -343.70795 -0.00061847799 0.0083850723 0.03908307 -0.049323576 -343.70795 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 10378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10378 -343.70795 -343.70795 -0.00061847799 0.0083850723 0.03908307 -0.049323576 -343.70795 0 10400 -343.70795 -343.70795 0.0086710947 0.016759295 0.0096337349 -0.00037974552 -343.70795 0 10500 -343.70795 -343.70795 0.0060410985 0.0098166192 0.010541805 -0.0022351287 -343.70795 0 10538 -343.70795 -343.70795 0.00036792517 -9.0462767e-05 0.00075337944 0.00044085884 -343.70795 0 Loop time of 0.066355 on 1 procs for 160 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.707947187 -343.707947188 -343.707947188 Force two-norm initial, final = 0.000156903 1.65554e-06 Force max component initial, final = 6.11025e-05 9.33293e-07 Final line search alpha, max atom move = 1 9.33293e-07 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055208 | 0.055208 | 0.055208 | 0.0 | 83.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024819 | 0.0024819 | 0.0024819 | 0.0 | 3.74 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.06 Modify | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.25 Other | | 0.008465 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10538 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10538 -343.70795 -343.70795 -0.017654988 0.0061545365 0.01169292 -0.070812419 -343.70795 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 10538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10538 -343.70795 -343.70795 -0.017654988 0.0061545365 0.01169292 -0.070812419 -343.70795 0 10600 -343.70795 -343.70795 -0.0058024918 -0.0057211153 -0.00573054 -0.0059558201 -343.70795 0 10700 -343.70795 -343.70795 -7.6683426e-06 -9.1040302e-06 -8.8636698e-06 -5.0373279e-06 -343.70795 0 10742 -343.70795 -343.70795 1.4881044e-07 -1.7014241e-06 2.0079726e-06 1.3988281e-07 -343.70795 0 Loop time of 0.105131 on 1 procs for 204 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 = -343.707948383 -343.707948384 -343.707948384 Force two-norm initial, final = 0.000162572 3.36241e-09 Force max component initial, final = 8.77231e-05 2.4875e-09 Final line search alpha, max atom move = 1 2.4875e-09 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086992 | 0.086992 | 0.086992 | 0.0 | 82.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038779 | 0.0038779 | 0.0038779 | 0.0 | 3.69 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.04 Modify | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.21 Other | | 0.014 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10742 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10742 -343.70795 -343.70795 0.011267863 -0.0027793807 -0.001879511 0.038462482 -343.70795 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 10742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10742 -343.70795 -343.70795 0.011267863 -0.0027793807 -0.001879511 0.038462482 -343.70795 0 10800 -343.70795 -343.70795 0.00051287702 0.00089579998 0.00030939616 0.00033343492 -343.70795 0 10853 -343.70795 -343.70795 4.5594593e-05 6.4438714e-05 4.6172353e-05 2.6172712e-05 -343.70795 0 Loop time of 0.0487909 on 1 procs for 111 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 = -343.707947283 -343.707947283 -343.707947283 Force two-norm initial, final = 8.30855e-05 1.04707e-07 Force max component initial, final = 4.76477e-05 7.98273e-08 Final line search alpha, max atom move = 1 7.98273e-08 Iterations, force evaluations = 111 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040578 | 0.040578 | 0.040578 | 0.0 | 83.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017617 | 0.0017617 | 0.0017617 | 0.0 | 3.61 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.23 Other | | 0.006325 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10853 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10853 -343.70795 -343.70795 0.0069621625 -0.0032479539 -0.0088720205 0.033006462 -343.70795 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 10853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10853 -343.70795 -343.70795 0.0069621625 -0.0032479539 -0.0088720205 0.033006462 -343.70795 0 10900 -343.70795 -343.70795 -0.001550403 0.0019031051 -0.0021654696 -0.0043888445 -343.70795 0 11000 -343.70795 -343.70795 2.1551102e-06 4.2477122e-06 2.4740622e-06 -2.5644394e-07 -343.70795 0 11100 -343.70795 -343.70795 -3.7211413e-08 -3.4163764e-08 -6.9778455e-08 -7.6920208e-09 -343.70795 0 11142 -343.70795 -343.70795 -1.3735581e-09 -1.0982117e-09 -1.585112e-09 -1.4373507e-09 -343.70795 0 Loop time of 0.118675 on 1 procs for 289 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 = -343.707947188 -343.707947188 -343.707947188 Force two-norm initial, final = 8.00963e-05 4.70876e-12 Force max component initial, final = 4.08887e-05 1.96365e-12 Final line search alpha, max atom move = 1 1.96365e-12 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099121 | 0.099121 | 0.099121 | 0.0 | 83.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043273 | 0.0043273 | 0.0043273 | 0.0 | 3.65 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.04 Modify | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.22 Other | | 0.01491 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11142 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11142 -343.70795 -343.70795 0.0025656709 -0.0038474867 -0.015953412 0.027497911 -343.70795 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 11142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11142 -343.70795 -343.70795 0.0025656709 -0.0038474867 -0.015953412 0.027497911 -343.70795 0 11200 -343.70795 -343.70795 0.0059291171 0.0053609898 0.004500431 0.0079259305 -343.70795 0 11300 -343.70795 -343.70795 7.9152079e-10 1.9587957e-07 6.6253268e-08 -2.5975827e-07 -343.70795 0 11335 -343.70795 -343.70795 -4.3195428e-09 -1.4609835e-08 2.412519e-09 -7.6131214e-10 -343.70795 0 Loop time of 0.12244 on 1 procs for 193 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.707948098 -343.707948098 -343.707948098 Force two-norm initial, final = 7.86092e-05 1.11718e-10 Force max component initial, final = 3.40647e-05 2.1098e-11 Final line search alpha, max atom move = 1 2.1098e-11 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10739 | 0.10739 | 0.10739 | 0.0 | 87.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033169 | 0.0033169 | 0.0033169 | 0.0 | 2.71 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.03 Modify | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.16 Other | | 0.0115 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11335 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11335 -343.70795 -343.70795 -0.00071876327 0.0020101311 0.0088733967 -0.013039818 -343.70795 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 11335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11335 -343.70795 -343.70795 -0.00071876327 0.0020101311 0.0088733967 -0.013039818 -343.70795 0 11400 -343.70795 -343.70795 -7.820973e-06 5.5201994e-05 8.3507948e-05 -0.00016217286 -343.70795 0 11500 -343.70795 -343.70795 -1.060742e-08 6.6685016e-08 3.2349487e-08 -1.3085676e-07 -343.70795 0 11600 -343.70795 -343.70795 2.9983364e-09 2.0453122e-09 2.4979046e-09 4.4517923e-09 -343.70795 0 11672 -343.70795 -343.70795 -1.7066503e-09 -1.3582339e-09 -3.3030858e-09 -4.5863122e-10 -343.70795 0 Loop time of 0.252896 on 1 procs for 337 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.707947517 -343.707947517 -343.707947517 Force two-norm initial, final = 3.92384e-05 4.59246e-12 Force max component initial, final = 1.61538e-05 4.09189e-12 Final line search alpha, max atom move = 1 4.09189e-12 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22924 | 0.22924 | 0.22924 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052452 | 0.0052452 | 0.0052452 | 0.0 | 2.07 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.12 Other | | 0.01805 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11672 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11672 -343.70795 -343.70795 -0.0018069469 0.0018756619 0.00711459 -0.014411093 -343.70795 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 11672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11672 -343.70795 -343.70795 -0.0018069469 0.0018756619 0.00711459 -0.014411093 -343.70795 0 11700 -343.70795 -343.70795 0.0014051566 0.0010006227 0.001237632 0.0019772151 -343.70795 0 11800 -343.70795 -343.70795 1.6785317e-07 -8.888552e-08 3.0800614e-07 2.8443889e-07 -343.70795 0 11900 -343.70795 -343.70795 7.1376696e-09 -1.2408848e-08 8.3944301e-09 2.5427427e-08 -343.70795 0 12000 -343.70795 -343.70795 8.9504674e-10 2.3792554e-09 -4.438887e-10 7.4977355e-10 -343.70795 0 12027 -343.70795 -343.70795 6.0290505e-10 6.1406708e-10 1.8935734e-09 -6.989253e-10 -343.70795 0 Loop time of 0.13846 on 1 procs for 355 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.707947188 -343.707947188 -343.707947188 Force two-norm initial, final = 3.9409e-05 4.0648e-12 Force max component initial, final = 1.78526e-05 2.34578e-12 Final line search alpha, max atom move = 1 2.34578e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11619 | 0.11619 | 0.11619 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050869 | 0.0050869 | 0.0050869 | 0.0 | 3.67 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.06 Modify | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.22 Other | | 0.0168 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12027 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12027 -343.70795 -343.70795 -0.0028946122 0.0017419765 0.0053557776 -0.015781591 -343.70795 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 12027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12027 -343.70795 -343.70795 -0.0028946122 0.0017419765 0.0053557776 -0.015781591 -343.70795 0 12067 -343.70795 -343.70795 0.00064511098 0.00067575402 0.0006074392 0.00065213972 -343.70795 0 Loop time of 0.0156581 on 1 procs for 40 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.70794711 -343.70794711 -343.70794711 Force two-norm initial, final = 3.97779e-05 1.4927e-06 Force max component initial, final = 1.95504e-05 8.3713e-07 Final line search alpha, max atom move = 1 8.3713e-07 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013094 | 0.013094 | 0.013094 | 0.0 | 83.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.17 Other | | 0.001947 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12067 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12067 -343.70795 -343.70795 -0.0033363844 0.0022850528 0.0042049405 -0.016499147 -343.70795 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 12067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12067 -343.70795 -343.70795 -0.0033363844 0.0022850528 0.0042049405 -0.016499147 -343.70795 0 12100 -343.70795 -343.70795 -0.005178224 -0.0066865011 -0.0054268472 -0.0034213238 -343.70795 0 12200 -343.70795 -343.70795 1.7190281e-05 1.8122973e-05 1.6424037e-05 1.7023833e-05 -343.70795 0 12213 -343.70795 -343.70795 -4.2364036e-08 -5.723686e-06 4.8900248e-06 7.0656909e-07 -343.70795 0 Loop time of 0.057682 on 1 procs for 146 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.707947283 -343.707947283 -343.707947283 Force two-norm initial, final = 4.00607e-05 9.48354e-09 Force max component initial, final = 2.04393e-05 7.09056e-09 Final line search alpha, max atom move = 1 7.09056e-09 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048323 | 0.048323 | 0.048323 | 0.0 | 83.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020781 | 0.0020781 | 0.0020781 | 0.0 | 3.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.05 Modify | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.20 Other | | 0.007139 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12213 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12213 -343.70795 -343.70795 0.00213192 -0.0007885921 -0.0015693894 0.0087537414 -343.70795 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 12213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12213 -343.70795 -343.70795 0.00213192 -0.0007885921 -0.0015693894 0.0087537414 -343.70795 0 12300 -343.70795 -343.70795 1.0563511e-06 -2.4643667e-05 1.0478295e-05 1.7334425e-05 -343.70795 0 12400 -343.70795 -343.70795 -1.9620826e-08 -8.5232429e-08 -4.1574708e-08 6.7944659e-08 -343.70795 0 12482 -343.70795 -343.70795 -9.6754998e-10 4.1008125e-10 -1.8561122e-09 -1.456619e-09 -343.70795 0 Loop time of 0.128421 on 1 procs for 269 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.707947165 -343.707947165 -343.707947165 Force two-norm initial, final = 2.02583e-05 3.96383e-12 Force max component initial, final = 1.08442e-05 2.29937e-12 Final line search alpha, max atom move = 1 2.29937e-12 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10643 | 0.10643 | 0.10643 | 0.0 | 82.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047517 | 0.0047517 | 0.0047517 | 0.0 | 3.70 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.03 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.22 Other | | 0.01693 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12482 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12482 -343.70795 -343.70795 0.0018600653 -0.00081623383 -0.0020140242 0.008410454 -343.70795 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 12482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12482 -343.70795 -343.70795 0.0018600653 -0.00081623383 -0.0020140242 0.008410454 -343.70795 0 12500 -343.70795 -343.70795 0.00023884829 0.0015274446 -0.00097505972 0.00016416003 -343.70795 0 12600 -343.70795 -343.70795 -8.0488279e-07 -1.1236909e-06 -1.3589532e-06 6.7995753e-08 -343.70795 0 12700 -343.70795 -343.70795 -7.1046257e-09 -7.5809414e-09 -1.6969647e-08 3.2367109e-09 -343.70795 0 12716 -343.70795 -343.70795 1.1051042e-09 -1.0938543e-09 2.3474771e-09 2.0616896e-09 -343.70795 0 Loop time of 0.0957601 on 1 procs for 234 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.70794711 -343.70794711 -343.70794711 Force two-norm initial, final = 2.00937e-05 4.95543e-12 Force max component initial, final = 1.04189e-05 2.90808e-12 Final line search alpha, max atom move = 1 2.90808e-12 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080098 | 0.080098 | 0.080098 | 0.0 | 83.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034943 | 0.0034943 | 0.0034943 | 0.0 | 3.65 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.05 Modify | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.21 Other | | 0.01191 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12716 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12716 -343.70795 -343.70795 0.001588221 -0.00084955321 -0.0024537091 0.0080679253 -343.70795 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 12716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12716 -343.70795 -343.70795 0.001588221 -0.00084955321 -0.0024537091 0.0080679253 -343.70795 0 12800 -343.70795 -343.70795 -1.623111e-05 -9.5788112e-06 -5.6538321e-05 1.7423802e-05 -343.70795 0 12900 -343.70795 -343.70795 1.7200614e-08 3.102542e-09 2.4782139e-08 2.371716e-08 -343.70795 0 12917 -343.70795 -343.70795 5.0630011e-10 1.7495625e-10 -1.6751018e-09 3.0190459e-09 -343.70795 0 Loop time of 0.087868 on 1 procs for 201 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.707947118 -343.707947118 -343.707947118 Force two-norm initial, final = 1.99528e-05 6.82828e-12 Force max component initial, final = 9.99462e-06 3.74002e-12 Final line search alpha, max atom move = 1 3.74002e-12 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073114 | 0.073114 | 0.073114 | 0.0 | 83.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032666 | 0.0032666 | 0.0032666 | 0.0 | 3.72 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.05 Modify | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.22 Other | | 0.01125 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12917 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12917 -343.70795 -343.70795 -0.00075887778 0.00043014031 0.0012828982 -0.0039896718 -343.70795 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 12917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12917 -343.70795 -343.70795 -0.00075887778 0.00043014031 0.0012828982 -0.0039896718 -343.70795 0 13000 -343.70795 -343.70795 -5.9118625e-08 -1.242819e-07 -3.0788882e-07 2.5481485e-07 -343.70795 0 13061 -343.70795 -343.70795 1.0672206e-08 1.8125872e-08 -1.2808078e-08 2.6698823e-08 -343.70795 0 Loop time of 0.0644102 on 1 procs for 144 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 = -343.707947106 -343.707947106 -343.707947106 Force two-norm initial, final = 9.96004e-06 1.11605e-10 Force max component initial, final = 4.94244e-06 3.30748e-11 Final line search alpha, max atom move = 1 3.30748e-11 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05359 | 0.05359 | 0.05359 | 0.0 | 83.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023625 | 0.0023625 | 0.0023625 | 0.0 | 3.67 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.03 Modify | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.21 Other | | 0.008305 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13061 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13061 -343.70795 -343.70795 -0.00082683295 0.00042182522 0.00117296 -0.0040752841 -343.70795 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 13061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13061 -343.70795 -343.70795 -0.00082683295 0.00042182522 0.00117296 -0.0040752841 -343.70795 0 13100 -343.70795 -343.70795 0.00018291938 0.00013797096 0.0001755152 0.000235272 -343.70795 0 13200 -343.70795 -343.70795 -3.5397896e-07 -5.2253599e-07 -2.4158529e-08 -5.1524236e-07 -343.70795 0 13245 -343.70795 -343.70795 5.904523e-08 3.8772039e-08 9.2698153e-08 4.5665499e-08 -343.70795 0 Loop time of 0.078289 on 1 procs for 184 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.70794711 -343.70794711 -343.70794711 Force two-norm initial, final = 9.99222e-06 1.38391e-10 Force max component initial, final = 5.0485e-06 1.14835e-10 Final line search alpha, max atom move = 1 1.14835e-10 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06528 | 0.06528 | 0.06528 | 0.0 | 83.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028603 | 0.0028603 | 0.0028603 | 0.0 | 3.65 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.05 Modify | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.21 Other | | 0.009948 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13245 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13245 -343.70795 -343.70795 0.00042228876 -0.00020952376 -0.00057238269 0.0020487727 -343.70795 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 13245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13245 -343.70795 -343.70795 0.00042228876 -0.00020952376 -0.00057238269 0.0020487727 -343.70795 0 13300 -343.70795 -343.70795 -2.6296784e-06 -4.1443662e-06 -1.3343895e-06 -2.4102794e-06 -343.70795 0 13400 -343.70795 -343.70795 -3.0164612e-08 -2.960643e-08 -3.1128424e-08 -2.9758983e-08 -343.70795 0 13500 -343.70795 -343.70795 -3.0330919e-09 -3.0385773e-09 -4.8365429e-09 -1.2241555e-09 -343.70795 0 13556 -343.70795 -343.70795 3.4666411e-09 1.3992126e-09 3.9707113e-09 5.0299993e-09 -343.70795 0 Loop time of 0.143575 on 1 procs for 311 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 = -343.707947106 -343.707947106 -343.707947106 Force two-norm initial, final = 5.00056e-06 8.23552e-12 Force max component initial, final = 2.53804e-06 6.23121e-12 Final line search alpha, max atom move = 1 6.23121e-12 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11929 | 0.11929 | 0.11929 | 0.0 | 83.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053451 | 0.0053451 | 0.0053451 | 0.0 | 3.72 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.04 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.21 Other | | 0.01857 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13556 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.344 | 3.344 | 3.344 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13556 -343.70795 -343.70795 0.00040524187 -0.00021164439 -0.00059995317 0.0020273232 -343.70795 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 13556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13556 -343.70795 -343.70795 0.00040524187 -0.00021164439 -0.00059995317 0.0020273232 -343.70795 0 13600 -343.70795 -343.70795 1.5670806e-06 2.5393838e-05 1.9331465e-05 -4.0024061e-05 -343.70795 0 13700 -343.70795 -343.70795 2.7566442e-07 3.1263422e-07 2.7898217e-07 2.3537686e-07 -343.70795 0 13768 -343.70795 -343.70795 -1.5481806e-09 -1.253124e-09 -8.6355756e-10 -2.5278601e-09 -343.70795 0 Loop time of 0.086056 on 1 procs for 212 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.707947106 -343.707947106 -343.707947106 Force two-norm initial, final = 4.99212e-06 4.62664e-12 Force max component initial, final = 2.51147e-06 3.13154e-12 Final line search alpha, max atom move = 1 3.13154e-12 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07205 | 0.07205 | 0.07205 | 0.0 | 83.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031171 | 0.0031171 | 0.0031171 | 0.0 | 3.62 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.04 Modify | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.21 Other | | 0.01068 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:10 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 ***********************************************************